From f0603a99bd3af9948a9ab3d6edd63465c78e108f Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Fri, 12 May 2023 10:18:48 +0200 Subject: [PATCH 1/8] Updated references (#203) This PR contains minor changes to the docs, including - an reorganised References page, highlighting key references - a new subpage under the Theory section, listing other related methods --- .readthedocs.yml | 6 + docs/conf.py | 36 +++++ docs/references.rst | 73 ++++++++- docs/theory.rst | 1 + docs/theory/related_methods.rst | 10 ++ pyproject.toml | 3 +- src/koopmans/references.bib | 255 +++++++++++++++++++++++++++----- 7 files changed, 339 insertions(+), 45 deletions(-) create mode 100644 docs/theory/related_methods.rst diff --git a/.readthedocs.yml b/.readthedocs.yml index 24444978e..2d930ff5f 100644 --- a/.readthedocs.yml +++ b/.readthedocs.yml @@ -5,6 +5,12 @@ # Required version: 2 +# Specify the python version +build: + os: "ubuntu-22.04" + tools: + python: "3.8" + # Build documentation in the docs/ directory with Sphinx sphinx: configuration: docs/conf.py diff --git a/docs/conf.py b/docs/conf.py index 7d8479118..6b130607a 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -8,8 +8,14 @@ import os import sys +from calendar import month_name +from datetime import date +import pybtex.plugin import sphinx_rtd_theme +from pybtex.style.formatting.plain import Style as PlainStyle +from pybtex.style.formatting.unsrt import Style as UnsrtStyle +from pybtex.style.sorting import BaseSortingStyle from sphinx_pyproject import SphinxConfig # If extensions (or modules to document with autodoc) are in another directory, @@ -68,3 +74,33 @@ autodoc_typehints = 'none' autodoc_mock_imports = ['ase'] numpydoc_show_class_members = False + +# -- Chronological bibliography style ----------------------------------------- + + +class ChronoSortingStyle(BaseSortingStyle): + def sort(self, entries): + def get_date(entry): + month_lookup = list(month_name) + year = int(entry.fields['year']) + month = month_lookup.index(entry.fields.get('month', 'January')) + return date(year, month, 1) + return sorted(entries, key=get_date) + + +class MyChronoStyle(UnsrtStyle): + def __init__(self, *args, **kwargs): + kwargs.update(sorting_style=ChronoSortingStyle, abbreviate_names=True) + return super().__init__(*args, **kwargs) + + +pybtex.plugin.register_plugin('pybtex.style.formatting', 'chrono', MyChronoStyle) + + +class MyAbbrevPlainStyle(PlainStyle): + def __init__(self, *args, **kwargs): + kwargs.update(abbreviate_names=True) + return super().__init__(*args, **kwargs) + + +pybtex.plugin.register_plugin('pybtex.style.formatting', 'plainabbrev', MyAbbrevPlainStyle) diff --git a/docs/references.rst b/docs/references.rst index 7d0a0e9f7..c4822858d 100644 --- a/docs/references.rst +++ b/docs/references.rst @@ -1,7 +1,76 @@ References ========== -For publications using Koopmans spectral functionals, please cite :cite:`Borghi2014`, :cite:`Nguyen2018`, and ... + +Selected references +------------------- + +In any publication arising from the use of Koopmans functionals and/or the ``koopmans`` code, please cite + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Linscott2023 + +Other relevant references include + +**Papers introducing Koopmans functionals** + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Dabo2009 + Dabo2010 + Borghi2014 + Borghi2015 + +**Linear-response formalism** + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Colonna2018 + +**Application to molecules** + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Dabo2013 + Nguyen2015 + Nguyen2016 + Colonna2019 + +**Application to solids** + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Nguyen2018 + Colonna2022 + DeGennaro2022 + +**Connection with many-body formulations** + +.. bibliography:: + :style: chrono + :filter: False + :list: bullet + + Ferretti2014 + +All references +-------------- .. bibliography:: - :style: plain + :style: plainabbrev :all: diff --git a/docs/theory.rst b/docs/theory.rst index 1ff682ab9..8ab527258 100644 --- a/docs/theory.rst +++ b/docs/theory.rst @@ -9,5 +9,6 @@ This section contains a brief introduction to Koopmans functionals. theory/ingredients theory/workflows theory/limitations + theory/related_methods For more details, refer to our various :ref:`publications `. diff --git a/docs/theory/related_methods.rst b/docs/theory/related_methods.rst new file mode 100644 index 000000000..439570e44 --- /dev/null +++ b/docs/theory/related_methods.rst @@ -0,0 +1,10 @@ +Related methods +=============== + +Koopmans functionals have resonance with various methods developed by other groups. These include... + +- the Wannier transition-state method of Anisimov and Kozhevnikov :cite:`Anisimov2005` +- the optimally-tuned range-separated hybrid functionals of Kronik, Neaton, and others :cite:`Kronik2012,Wing2021` +- the localized orbital scaled correction of Yang and others :cite:`Li2018` +- the ensemble DFT method of Kreisler, Kronik and others :cite:`Kraisler2013` +- the Koopmans-Wannier method of Wang and others :cite:`Ma2016` diff --git a/pyproject.toml b/pyproject.toml index feb1d3739..c2e119870 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,7 +3,7 @@ name = "koopmans" version = "1.0.0-rc.1" description = "Koopmans spectral functional calculations with python and Quantum ESPRESSO" readme = "README_pypi.rst" -requires-python = ">=3.7" +requires-python = ">=3.8" authors = [ { name = "Edward Linscott", email = "edward.linscott@epfl.ch" }, { name = "Riccardo De Gennaro", email = "riccardo.degennaro@epfl.ch" }, @@ -13,7 +13,6 @@ classifiers = [ "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v2 (GPLv2)", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", diff --git a/src/koopmans/references.bib b/src/koopmans/references.bib index a09f2fa41..98275e3f4 100644 --- a/src/koopmans/references.bib +++ b/src/koopmans/references.bib @@ -1,16 +1,31 @@ +@article{Anisimov2005, + title = {Transition State Method and {{Wannier}} Functions}, + author = {Anisimov, V. I. and Kozhevnikov, A. V.}, + year = {2005}, + month = aug, + journal = {Phys. Rev. B}, + volume = {72}, + number = {7}, + pages = {075125}, + publisher = {{American Physical Society}}, + doi = {10.1103/PhysRevB.72.075125}, + urldate = {2020-12-13}, + abstract = {We propose a computational scheme for materials where standard local density approximation (LDA) fails to produce a satisfactory description of excitation energies. The method uses Slater's ``transition state'' approximation and Wannier functions basis set. We define a correction to LDA functional in such a way that its variation produces one-electron energies for Wannier functions equal to the energies obtained in transition state constrained LDA calculations. In the result eigenvalues of the proposed functional could be interpreted as excitation energies of the system under consideration. The method was applied to MgO, Si, NiO, and BaBiO3 and gave an improved agreement with experimental data of energy gap values comparing with LDA.} +} @article{Baroni2001, title = {Phonons and Related Crystal Properties from Density-Functional Perturbation Theory}, author = {Baroni, Stefano and {de Gironcoli}, Stefano and Dal Corso, Andrea and Giannozzi, Paolo}, year = {2001}, month = jul, - journal = {Reviews of Modern Physics}, + journal = {Rev. Mod. Phys.}, volume = {73}, number = {2}, pages = {515--562}, publisher = {{American Physical Society}}, issn = {0034-6861}, - doi = {10.1103/RevModPhys.73.515} + doi = {10.1103/RevModPhys.73.515}, + urldate = {2018-11-06} } @article{Borghi2014, @@ -18,13 +33,14 @@ @article{Borghi2014 author = {Borghi, Giovanni and Ferretti, Andrea and Nguyen, Ngoc Linh and Dabo, Ismaila and Marzari, Nicola}, year = {2014}, month = aug, - journal = {Physical Review B}, + journal = {Phys. Rev. B}, volume = {90}, number = {7}, pages = {075135}, publisher = {{American Physical Society}}, issn = {1098-0121}, - doi = {10.1103/PhysRevB.90.075135} + doi = {10.1103/PhysRevB.90.075135}, + urldate = {2017-11-23} } @article{Borghi2015, @@ -32,13 +48,15 @@ @article{Borghi2015 author = {Borghi, Giovanni and Park, Cheol Hwan and Nguyen, Ngoc Linh and Ferretti, Andrea and Marzari, Nicola}, year = {2015}, month = apr, - journal = {Physical Review B - Condensed Matter and Materials Physics}, + journal = {Phys. Rev. B}, volume = {91}, number = {15}, pages = {155112}, publisher = {{American Physical Society}}, issn = {1550235X}, - doi = {10.1103/PhysRevB.91.155112} + doi = {10.1103/PhysRevB.91.155112}, + urldate = {2020-02-20}, + abstract = {Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restore missing piece-wise linearity in approximate formulations of density-functional theory (DFT). At variance with functionals of the total density, orbital-density-dependent functionals are typically not invariant with respect to unitary transformations of the occupied states. Such additional degrees of freedom require an extension of established approaches for direct minimization that preserve their numerical robustness and efficiency, and make it possible to apply these advanced electronic-structure functionals to large or complex systems. In this work we adapt the ensemble-DFT algorithm [N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. 79, 1337 (1997)PRLTAO0031-900710.1103/PhysRevLett.79.1337] to the case of orbital-density-dependent functionals, partitioning the variational problem into a nested loop of (i) minimizations with respect to unitary transformations at a fixed orbital manifold, that lead to a projected, unitary-covariant functional of the orbitals only that enforces the Pederson condition and (ii) variational optimization of the orbital manifold for this projected functional. We discuss in detail both general and functional-dependent trends and suggest a procedure to efficiently exploit the combination of the different minimization strategies. The overall formulation allows for a stable, robust, and efficient algorithm, yielding great improvements over conventional techniques.} } @article{Colonna2018, @@ -46,16 +64,15 @@ @article{Colonna2018 author = {Colonna, Nicola and Nguyen, Ngoc Linh and Ferretti, Andrea and Marzari, Nicola}, year = {2018}, month = may, - journal = {Journal of Chemical Theory and Computation}, + journal = {J. Chem. Theory Comput.}, volume = {14}, number = {5}, - eprint = {1711.04485}, - eprinttype = {arxiv}, pages = {2549--2557}, publisher = {{American Chemical Society}}, issn = {15499626}, doi = {10.1021/acs.jctc.7b01116}, - archiveprefix = {arXiv} + urldate = {2019-11-14}, + abstract = {Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, are required to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold. Here, we present a general method to incorporate screening based on linear-response theory, and we apply it to the case of orbital-by-orbital screening of Koopmans' functionals. We illustrate the importance of such generalization when dealing with challenging systems containing orbitals with very different chemical character, also highlighting the simple dependence of the screening on the localization of the orbitals. We choose a set of 46 transition-metal complexes for which experimental data and accurate many-body perturbation theory calculations are available. When compared to experiment, results for ionization potentials show a very good performance, with a mean absolute error of 0.2 eV, comparable to the most accurate many-body perturbation theory approaches. These results reiterate the role of Koopmans-compliant functionals as simple and accurate quasiparticle approximations to the exact spectral functional, bypassing diagrammatic expansions and relying only on the physics of the local density or generalized-gradient approximation.} } @article{Colonna2019, @@ -63,13 +80,15 @@ @article{Colonna2019 author = {Colonna, Nicola and Nguyen, Ngoc Linh and Ferretti, Andrea and Marzari, Nicola}, year = {2019}, month = mar, - journal = {Journal of Chemical Theory and Computation}, + journal = {J. Chem. Theory Comput.}, volume = {15}, number = {3}, pages = {1905--1914}, publisher = {{American Chemical Society}}, issn = {1549-9618}, - doi = {10.1021/acs.jctc.8b00976} + doi = {10.1021/acs.jctc.8b00976}, + urldate = {2019-03-21}, + abstract = {Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We analyze the performance of different KC functionals on a large and standardized set of 100 molecules, the GW100 test set, comparing vertical ionization potentials (taken as opposite of the orbital energies) to those obtained from accurate quantum chemistry methods, and to experimental results. We find excellent agreement, with a mean absolute error of 0.20 eV for the KIPZ functional on the first ionization potential, which is state-of-the-art for both density functional theory (DFT)-based calculations and many-body perturbation theory. We highlight similarities and differences between KC functionals and other electronic-structure approaches, such as dielectric-dependent hybrid functionals and Green's function methods, both from a theoretical and from a pr...} } @article{Colonna2022, @@ -77,9 +96,11 @@ @article{Colonna2022 author = {Colonna, Nicola and Gennaro, Riccardo De and Linscott, Edward and Marzari, Nicola}, year = {2022}, month = aug, - journal = {Journal of Chemical Theory and Computation}, + journal = {J. Chem. Theory Comput.}, publisher = {{American Chemical Society}}, doi = {10.1021/acs.jctc.2c00161}, + urldate = {2022-08-09}, + abstract = {Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resemble maximally localized Wannier functions. At variance with the original, direct supercell implementation (Phys. Rev. X 2018, 8, 021051), we discuss here (i) the complex but efficient formalism required for a periodic boundary code using explicit Brillouin zone sampling and (ii) the calculation of the screened Koopmans corrections with density functional perturbation theory. In addition to delivering improved scaling with system size, the present development makes the calculation of band structures with Koopmans functionals straightforward. The implementation in the open-source Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.}, copyright = {\textcopyright{} 2022 American Chemical Society}, langid = {english} } @@ -90,8 +111,8 @@ @misc{Dabo2009 year = {2009}, month = jan, eprint = {0901.2637}, - eprinttype = {arxiv}, - archiveprefix = {arXiv} + abstract = {In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans trend and strongly affects the accuracy of electronic-structure predictions. Here, we study the non-Koopmans behavior of local and semilocal density-functional theory (DFT) total energy methods as a means to quantify and to correct self-interaction errors. We introduce a non-Koopmans self-interaction correction that generalizes the Perdew-Zunger scheme, and demonstrate its considerably improved performance in correcting the deficiencies of DFT approximations for self-interaction problems of fundamental and practical relevance.}, + archiveprefix = {arxiv} } @article{Dabo2010, @@ -99,13 +120,14 @@ @article{Dabo2010 author = {Dabo, Ismaila and Ferretti, Andrea and Poilvert, Nicolas and Li, Yanli and Marzari, Nicola and Cococcioni, Matteo}, year = {2010}, month = sep, - journal = {Physical Review B}, + journal = {Phys. Rev. B}, volume = {82}, number = {11}, pages = {115121}, publisher = {{American Physical Society}}, issn = {1098-0121}, - doi = {10.1103/PhysRevB.82.115121} + doi = {10.1103/PhysRevB.82.115121}, + urldate = {2017-11-23} } @article{Dabo2013, @@ -113,15 +135,14 @@ @article{Dabo2013 author = {Dabo, Ismaila and Ferretti, Andrea and Park, Cheol Hwan and Poilvert, Nicolas and Li, Yanli and Cococcioni, Matteo and Marzari, Nicola}, year = {2013}, month = jan, - journal = {Physical Chemistry Chemical Physics}, + journal = {Phys. Chem. Chem. Phys.}, volume = {15}, number = {2}, - eprint = {1210.7973}, - eprinttype = {arxiv}, pages = {685--695}, issn = {14639076}, doi = {10.1039/c2cp43491a}, - archiveprefix = {arXiv} + urldate = {2019-11-14}, + abstract = {Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic semiconductors has been plagued by the inaccuracy or computational cost of conventional first-principles calculations. In this work, we demonstrate that orbital-dependent density-functional theory based upon Koopmans' condition [Phys. Rev. B, 2010, 82, 115121] is apt for describing donor and acceptor levels for a wide variety of organic molecules, clusters, and oligomers within a few tenths of an electron-volt relative to experiment, which is comparable to the predictive performance of many-body perturbation theory methods at a fraction of the computational cost. \textcopyright{} the Owner Societies 2013.} } @article{DeGennaro2022, @@ -136,6 +157,8 @@ @article{DeGennaro2022 pages = {035106}, publisher = {{American Physical Society}}, doi = {10.1103/PhysRevB.106.035106}, + urldate = {2022-07-08}, + abstract = {Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the occupation of any orbital. In crystalline materials, due to the orbital-density-dependent nature of the functionals, minimization of the total energy to a ground state provides a set of minimizing variational orbitals that are localized and thus break the periodicity of the underlying lattice. Despite this, we show that Bloch symmetry can be preserved and it is possible to describe the electronic states with a band-structure picture, thanks to the Wannier-like character of the variational orbitals. We also present a method to unfold and interpolate the electronic bands from supercell ({$\Gamma$}-point) calculations, which enables us to calculate full band structures with Koopmans-compliant functionals. The results obtained for a set of benchmark semiconductors and insulators show very good agreement with state-of-the-art many-body perturbation theory and experiments, underscoring the reliability of these spectral functionals in predicting band structures.}, copyright = {All rights reserved} } @@ -144,13 +167,14 @@ @article{Ferretti2014 author = {Ferretti, Andrea and Dabo, Ismaila and Cococcioni, Matteo and Marzari, Nicola}, year = {2014}, month = may, - journal = {Physical Review B}, + journal = {Phys. Rev. B}, volume = {89}, number = {19}, pages = {195134}, publisher = {{American Physical Society}}, issn = {1098-0121}, - doi = {10.1103/PhysRevB.89.195134} + doi = {10.1103/PhysRevB.89.195134}, + urldate = {2019-03-23} } @article{Hamann2013, @@ -158,13 +182,47 @@ @article{Hamann2013 author = {Hamann, D. R.}, year = {2013}, month = aug, - journal = {Physical Review B - Condensed Matter and Materials Physics}, + journal = {Phys. Rev. B}, volume = {88}, number = {8}, pages = {085117}, publisher = {{American Physical Society}}, issn = {10980121}, - doi = {10.1103/PhysRevB.88.085117} + doi = {10.1103/PhysRevB.88.085117}, + urldate = {2020-06-23}, + abstract = {Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states and to enforce greater continuity in the pseudopotential. The generalization of norm conservation to multiple projectors is reviewed and recast for the present purposes. Comparisons among the results of all-electron and one- and two-projector norm-conserving pseudopotential calculations of lattice constants and bulk moduli are made for a group of solids chosen to represent a variety of types of bonding and a sampling of the periodic table. \textcopyright{} 2013 American Physical Society.} +} + +@article{Kraisler2013, + title = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}: {{Implications}} for {{Frontier Orbital Energies}}}, + shorttitle = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}}, + author = {Kraisler, Eli and Kronik, Leeor}, + year = {2013}, + month = mar, + journal = {Phys. Rev. Lett.}, + volume = {110}, + number = {12}, + pages = {126403}, + publisher = {{American Physical Society}}, + doi = {10.1103/PhysRevLett.110.126403}, + urldate = {2022-09-28}, + abstract = {In the exact Kohn-Sham density-functional theory, the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies that do not exhibit this piecewise-linear behavior. As a result, the ionization potential theorem, equating the highest occupied eigenvalue with the ionization potential, is grossly disobeyed. Here, we show that, contrary to conventional wisdom, most of the required piecewise linearity of an arbitrary approximate density functional can be restored by careful consideration of the ensemble generalization of density-functional theory. Furthermore, the resulting formulation introduces the desired derivative discontinuity to any approximate exchange-correlation functional, even one that is explicitly density dependent. This opens the door to calculations of the ionization potential and electron affinity, even without explicit electron removal or addition. All these advances are achieved while neither introducing empiricism nor changing the underlying functional form. The power of the approach is demonstrated on benchmark systems using the local density approximation as an illustrative example.} +} + +@article{Kronik2012, + title = {Excitation {{Gaps}} of {{Finite-Sized Systems}} from {{Optimally Tuned Range-Separated Hybrid Functionals}}}, + author = {Kronik, Leeor and Stein, Tamar and {Refaely-Abramson}, Sivan and Baer, Roi}, + year = {2012}, + month = may, + journal = {J. Chem. Theory Comput.}, + volume = {8}, + number = {5}, + pages = {1515--1531}, + publisher = {{American Chemical Society}}, + issn = {1549-9618}, + doi = {10.1021/ct2009363}, + urldate = {2022-10-17}, + abstract = {Excitation gaps are of considerable significance in electronic structure theory. Two different gaps are of particular interest. The fundamental gap is defined by charged excitations, as the difference between the first ionization potential and the first electron affinity. The optical gap is defined by a neutral excitation, as the difference between the energies of the lowest dipole-allowed excited state and the ground state. Within many-body perturbation theory, the fundamental gap is the difference between the corresponding lowest quasi-hole and quasi-electron excitation energies, and the optical gap is addressed by including the interaction between a quasi-electron and a quasi-hole. A long-standing challenge has been the attainment of a similar description within density functional theory (DFT), with much debate on whether this is an achievable goal even in principle. Recently, we have constructed and applied a new approach to this problem. Anchored in the rigorous theoretical framework of the generalized Kohn\textendash Sham equation, our method is based on a range-split hybrid functional that uses exact long-range exchange. Its main novel feature is that the range-splitting parameter is not a universal constant but rather is determined from first principles, per system, based on satisfaction of the ionization potential theorem. For finite-sized objects, this DFT approach mimics successfully, to the best of our knowledge for the first time, the quasi-particle picture of many-body theory. Specifically, it allows for the extraction of both the fundamental and the optical gap from one underlying functional, based on the HOMO\textendash LUMO gap of a ground-state DFT calculation and the lowest excitation energy of a linear-response time-dependent DFT calculation, respectively. In particular, it produces the correct optical gap for the difficult case of charge-transfer and charge-transfer-like scenarios, where conventional functionals are known to fail. In this perspective, we overview the formal and practical challenges associated with gap calculations, explain our new approach and how it overcomes previous difficulties, and survey its application to a variety of systems.} } @article{Lejaeghere2016, @@ -177,7 +235,53 @@ @article{Lejaeghere2016 number = {6280}, pages = {aad3000}, publisher = {{American Association for the Advancement of Science}}, - doi = {10.1126/science.aad3000} + doi = {10.1126/science.aad3000}, + urldate = {2022-02-17} +} + +@article{Li2018, + title = {Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations}, + author = {Li, Chen and Zheng, Xiao and Su, Neil Qiang and Yang, Weitao}, + year = {2018}, + journal = {Natl. Sci. Rev.}, + volume = {5}, + pages = {203--215}, + url = {https://academic.oup.com/nsr/article/5/2/203/4104965}, + urldate = {2020-04-04} +} + +@misc{Linscott2023, + title = {Koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with {{Koopmans}} Functionals}, + shorttitle = {Koopmans}, + author = {Linscott, Edward and Colonna, Nicola and De Gennaro, Riccardo and Nguyen, Ngoc Linh and Borghi, Giovanni and Ferretti, Andrea and Dabo, Ismaila and Marzari, Nicola}, + year = {2023}, + month = feb, + number = {2302.07759}, + eprint = {2302.07759}, + primaryclass = {cond-mat, physics:physics}, + publisher = {{arXiv}}, + abstract = {Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional formulation. These functionals address two fundamental issues with density functional theory (DFT). First, while Kohn-Sham eigenvalues can loosely mirror experimental quasiparticle energies, they are not meant to reproduce excitation energies and there is formally no connection between the two (except for the HOMO for the exact functional). Second, (semi-)local DFT deviates from the expected piecewise linear behavior of the energy as a function of the total number of electrons. This can make eigenvalues an even poorer proxy for quasiparticle energies and, together with the absence of the exchange-correlation derivative discontinuity, contributes to DFT's underestimation of band gaps. By enforcing a generalized piecewise linearity condition to the entire electronic manifold, Koopmans functionals yield molecular orbital energies and solid-state band structures with comparable accuracy to many-body perturbation theory but at greatly reduced computational cost and preserving a functional formulation. This paper introduces "koopmans", an open-source package that contains all of the code and workflows needed to perform Koopmans functional calculations without requiring expert knowledge. The theory and algorithms behind Koopmans functionals are summarized, and it is shown how one can easily use the koopmans package to obtain reliable spectral properties of molecules and materials.}, + archiveprefix = {arxiv}, + copyright = {All rights reserved}, + keywords = {Condensed Matter - Materials Science,Physics - Chemical Physics,Physics - Computational Physics} +} + +@article{Ma2016, + title = {Using {{Wannier}} Functions to Improve Solid Band Gap Predictions in Density Functional Theory}, + author = {Ma, Jie and Wang, Lin-Wang}, + year = {2016}, + month = apr, + journal = {Sci. Rep.}, + volume = {6}, + number = {1}, + pages = {24924}, + publisher = {{Nature Publishing Group}}, + issn = {2045-2322}, + doi = {10.1038/srep24924}, + urldate = {2020-11-25}, + abstract = {Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level. This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure.}, + copyright = {2016 The Author(s)}, + langid = {english} } @article{Marzari2012, @@ -185,13 +289,14 @@ @article{Marzari2012 author = {Marzari, Nicola and Mostofi, Arash A. and Yates, Jonathan R. and Souza, Ivo and Vanderbilt, David}, year = {2012}, month = oct, - journal = {Reviews of Modern Physics}, + journal = {Rev. Mod. Phys.}, volume = {84}, number = {4}, pages = {1419--1475}, publisher = {{American Physical Society}}, issn = {0034-6861}, - doi = {10.1103/RevModPhys.84.1419} + doi = {10.1103/RevModPhys.84.1419}, + urldate = {2018-08-29} } @article{Nattino2019, @@ -202,14 +307,26 @@ @article{Nattino2019 journal = {J. Chem. Theory Comput.}, volume = {15}, number = {11}, - eprint = {1906.00822}, - eprinttype = {arxiv}, pages = {6313--6322}, - publisher = {{American Chemical Society}}, issn = {15499626}, doi = {10.1021/acs.jctc.9b00552}, - archiveprefix = {arXiv}, - pmid = {31580667} + urldate = {2020-06-18}, + abstract = {Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility for the extra electron to delocalize. Alternatively, a recent approach exploiting DFT evaluations of total energies on electronic densities optimized at the Hartree-Fock (HF) level has been reported, showing that the self-interaction-free HF densities are able to lead to an improved description of the additional electron, returning affinities in close agreement with the experiments. Nonetheless, such an approach can fail when the HF densities are too inaccurate. Here, an alternative approach is presented, in which an embedding environment is used to stabilize the anion in a bound configuration. Similar to the HF case, when computing total energies at the DFT level on these corrected densities, electron affinities in very good agreement with experiments can be recovered. The effect of the environment can be evaluated and removed by an extrapolation of the results to the limit of vanishing embedding. Apart from the definition of the domain of the embedding potential, the approach is free from parameters and it can be easily applied to DFT calculations with delocalized basis sets, e.g., plane waves, for which alternative approaches are either not viable or more computationally demanding. The proposed extrapolation strategy can be thus applied also to extended systems, as often studied in condensed-matter physics and materials science, and we illustrate how the embedding environment can be exploited to determine the energy of an adsorbing anion, here a chloride ion on a metal surface, whose charge configuration would be incorrectly predicted by standard density functionals.} +} + +@article{Nguyen2015, + title = {First-{{Principles Photoemission Spectroscopy}} and {{Orbital Tomography}} in {{Molecules}} from {{Koopmans-Compliant Functionals}}}, + author = {Nguyen, Ngoc Linh and Borghi, Giovanni and Ferretti, Andrea and Dabo, Ismaila and Marzari, Nicola}, + year = {2015}, + month = apr, + journal = {Phys. Rev. Lett.}, + volume = {114}, + number = {16}, + pages = {166405}, + publisher = {{American Physical Society}}, + doi = {10.1103/PhysRevLett.114.166405}, + urldate = {2021-06-16}, + abstract = {The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the domain of applicability of common approaches, such as density-functional theory. We show here that Koopmans-compliant functionals, constructed to enforce piecewise linearity and the correct discontinuity derivative in energy functionals with respect to fractional occupation\textemdash i.e., with respect to charged excitations\textemdash provide molecular photoemission spectra and momentum maps of Dyson orbitals that are in excellent agreement with experimental ultraviolet photoemission spectroscopy and orbital tomography data. These results highlight the role of Koopmans-compliant functionals as accurate and inexpensive quasiparticle approximations to the spectral potential.} } @article{Nguyen2016, @@ -217,13 +334,15 @@ @article{Nguyen2016 author = {Nguyen, Ngoc Linh and Borghi, Giovanni and Ferretti, Andrea and Marzari, Nicola}, year = {2016}, month = aug, - journal = {Journal of Chemical Theory and Computation}, + journal = {J. Chem. Theory Comput.}, volume = {12}, number = {8}, pages = {3948--3958}, publisher = {{American Chemical Society}}, issn = {15499626}, - doi = {10.1021/acs.jctc.6b00145} + doi = {10.1021/acs.jctc.6b00145}, + urldate = {2020-04-20}, + abstract = {The need to interpret ultraviolet photoemission data strongly motivates the refinement of first-principles techniques that are able to accurately predict spectral properties. In this work, we employ Koopmans-compliant functionals, constructed to enforce piecewise linearity in approximate density functionals, to calculate the structural and electronic properties of DNA and RNA nucleobases. Our results show that not only ionization potentials and electron affinities are accurately predicted with mean absolute errors of {$<$}0.1 eV, but also that calculated photoemission spectra are in excellent agreement with experimental ultraviolet photoemission spectra. In particular, the role and contribution of different tautomers to the photoemission spectra are highlighted and discussed in detail. The structural properties of nucleobases are also investigated, showing an improved description with respect to local and semilocal density-functional theory. Methodologically, our results further consolidate the role of Koopmans-compliant functionals in providing, through orbital-density-dependent potentials, accurate electronic and spectral properties.} } @article{Nguyen2018, @@ -231,13 +350,14 @@ @article{Nguyen2018 author = {Nguyen, Ngoc Linh and Colonna, Nicola and Ferretti, Andrea and Marzari, Nicola}, year = {2018}, month = may, - journal = {Physical Review X}, + journal = {Phys. Rev. X}, volume = {8}, number = {2}, pages = {021051}, publisher = {{American Physical Society}}, issn = {2160-3308}, - doi = {10.1103/PhysRevX.8.021051} + doi = {10.1103/PhysRevX.8.021051}, + urldate = {2019-03-23} } @article{Pederson1984, @@ -245,14 +365,16 @@ @article{Pederson1984 author = {Pederson, Mark R. and Heaton, Richard A. and Lin, Chun C.}, year = {1984}, month = mar, - journal = {The Journal of Chemical Physics}, + journal = {J. Chem. Phys.}, volume = {80}, number = {5}, pages = {1972--1975}, publisher = {{American Institute of Physics}}, issn = {0021-9606}, doi = {10.1063/1.446959}, - keywords = {ELECTRONIC STRUCTURE,HARTREEāˆ’FOCK METHOD,MOLECULES,NITROGEN} + urldate = {2019-03-23}, + abstract = {A scheme for incorporating the self-interaction correction (SIC) to the local density approximation of the Hartree\textendash Fock theory of electronic structure of molecules is presented. This method is applied to the N2 molecule and the resulting orbital energies and total energy are in good agreement with the Hartree\textendash Fock values.}, + keywords = {ELECTRONIC STRUCTURE,HARTREE-FOCK METHOD,MOLECULES,NITROGEN} } @article{Prandini2018, @@ -267,6 +389,8 @@ @article{Prandini2018 publisher = {{Nature Publishing Group}}, issn = {2057-3960}, doi = {10.1038/s41524-018-0127-2}, + urldate = {2022-02-17}, + abstract = {Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for high-throughput materials screening (``SSSP efficiency'') and high-precision materials modelling (``SSSP precision''). This latter scores highest among open-source pseudopotential libraries available in the {$\Delta$}-factor test of equations of states of elemental solids.}, copyright = {2018 The Author(s)}, langid = {english}, keywords = {Computational methods,Electronic structure} @@ -284,7 +408,9 @@ @article{Scherpelz2016 pages = {3523--3544}, publisher = {{American Chemical Society}}, issn = {1549-9618}, - doi = {10.1021/acs.jctc.6b00114} + doi = {10.1021/acs.jctc.6b00114}, + urldate = {2022-02-17}, + abstract = {We present an implementation of G0W0 calculations including spin\textendash orbit coupling (SOC) enabling investigations of large systems, with thousands of electrons, and we discuss results for molecules, solids, and nanocrystals. Using a newly developed set of molecules with heavy elements (called GW-SOC81), we find that, when based upon hybrid density functional calculations, fully relativistic (FR) and scalar-relativistic (SR) G0W0 calculations of vertical ionization potentials both yield excellent performance compared to experiment, with errors below 1.9\%. We demonstrate that while SR calculations have higher random errors, FR calculations systematically underestimate the VIP by 0.1 to 0.2 eV. We further verify that SOC effects may be well approximated at the FR density functional level and then added to SR G0W0 results for a broad class of systems. We also address the use of different root-finding algorithms for the G0W0 quasiparticle equation and the significant influence of including d electrons in the valence partition of the pseudopotential for G0W0 calculations. Finally, we present statistical analyses of our data, highlighting the importance of separating definitive improvements from those that may occur by chance due to a limited number of samples. We suggest the statistical analyses used here will be useful in the assessment of the accuracy of a large variety of electronic structure methods.} } @article{Schlipf2015, @@ -297,9 +423,42 @@ @article{Schlipf2015 pages = {36--44}, issn = {0010-4655}, doi = {10.1016/j.cpc.2015.05.011}, + urldate = {2021-07-09}, + abstract = {We present an optimization algorithm to construct pseudopotentials and use it to generate a set of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials for elements up to Z=83 (Bi) (excluding Lanthanides). We introduce a quality function that assesses the agreement of a pseudopotential calculation with all-electron FLAPW results, and the necessary plane-wave energy cutoff. This quality function allows us to use a Nelder\textendash Mead optimization algorithm on a training set of materials to optimize the input parameters of the pseudopotential construction for most of the periodic table. We control the accuracy of the resulting pseudopotentials on a test set of materials independent of the training set. We find that the automatically constructed pseudopotentials (http://www.quantum-simulation.org) provide a good agreement with the all-electron results obtained using the FLEUR code with a plane-wave energy cutoff of approximately 60 Ry.}, keywords = {All-electron calculation,Condensed matter,Density functional theory,Plane wave,Pseudopotential} } +@article{Schubert2023, + title = {Testing {{Koopmans}} Spectral Functionals on the Analytically Solvable {{Hooke}}'s Atom}, + author = {Schubert, Yannick and Marzari, Nicola and Linscott, Edward}, + year = {2023}, + month = apr, + journal = {The Journal of Chemical Physics}, + volume = {158}, + number = {14}, + pages = {144113}, + issn = {0021-9606}, + doi = {10.1063/5.0138610}, + urldate = {2023-04-20}, + abstract = {Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn\textendash Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where\textemdash instead of comparing against real, many-electron systems\textemdash we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has analytical solutions for particular strengths of its harmonic confining potential. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom across a range of confining potential strengths. This work also provides broader insights into the features and capabilities of Koopmans spectral functionals more generally.} +} + +@article{Skone2016, + title = {Nonempirical Range-Separated Hybrid Functionals for Solids and Molecules}, + author = {Skone, Jonathan H. and Govoni, Marco and Galli, Giulia}, + year = {2016}, + month = jun, + journal = {Phys. Rev. B}, + volume = {93}, + number = {23}, + pages = {235106}, + publisher = {{American Physical Society}}, + issn = {24699969}, + doi = {10.1103/PhysRevB.93.235106}, + urldate = {2020-05-10}, + abstract = {Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short- and long-range components are matched using system-dependent, nonempirical parameters. We show that RS-DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Furthermore we show that these functionals may be generalized to finite systems.} +} + @article{vanSetten2018, title = {The {{PseudoDojo}}: {{Training}} and Grading a 85 Element Optimized Norm-Conserving Pseudopotential Table}, shorttitle = {The {{PseudoDojo}}}, @@ -311,8 +470,22 @@ @article{vanSetten2018 pages = {39--54}, issn = {0010-4655}, doi = {10.1016/j.cpc.2018.01.012}, + urldate = {2022-07-29}, + abstract = {First-principles calculations in crystalline structures are often performed with a planewave basis set. To make the number of basis functions tractable two approximations are usually introduced: core electrons are frozen and the diverging Coulomb potential near the nucleus is replaced by a smoother expression. The norm-conserving pseudopotential was the first successful method to apply these approximations in a fully ab initio way. Later on, more efficient and more exact approaches were developed based on the ultrasoft and the projector augmented wave formalisms. These formalisms are however more complex and developing new features in these frameworks is usually more difficult than in the norm-conserving framework. Most of the existing tables of norm-conserving pseudopotentials, generated long ago, do not include the latest developments, are not systematically tested or are not designed primarily for high precision. In this paper, we present our PseudoDojo framework for developing and testing full tables of pseudopotentials, and demonstrate it with a new table generated with the ONCVPSP approach. The PseudoDojo is an open source project, building on the AbiPy package, for developing and systematically testing pseudopotentials. At present it contains 7 different batteries of tests executed with ABINIT, which are performed as a function of the energy cutoff. The results of these tests are then used to provide hints for the energy cutoff for actual production calculations. Our final set contains 141 pseudopotentials split into a standard and a stringent accuracy table. In total around 70,000 calculations were performed to test the pseudopotentials. The process of developing the final table led to new insights into the effects of both the core-valence partitioning and the non-linear core corrections on the stability, convergence, and transferability of norm-conserving pseudopotentials. The PseudoDojo hence provides a set of pseudopotentials and general purpose tools for further testing and development, focusing on highly accurate calculations and their use in the development of ab initio packages. The pseudopotential files are available on the PseudoDojo web-interface pseudo-dojo.org under the name NC (ONCVPSP) v0.4 in the psp8, UPF2, and PSML 1.1 formats. The webinterface also provides the inputs, which are compatible with the 3.3.1 and higher versions of ONCVPSP. All tests have been performed with ABINIT 8.4.}, langid = {english}, keywords = {Density functional theory,Electronic structure,First-principles calculation,Pseudopotential} } - +@article{Wing2021, + title = {Band Gaps of Crystalline Solids from {{Wannier-localization}}\textendash Based Optimal Tuning of a Screened Range-Separated Hybrid Functional}, + author = {Wing, Dahvyd and Ohad, Guy and Haber, Jonah B. and Filip, Marina R. and Gant, Stephen E. and Neaton, Jeffrey B. and Kronik, Leeor}, + year = {2021}, + month = aug, + journal = {Proc. Natl. Acad. Sci.}, + volume = {118}, + number = {34}, + pages = {e2104556118}, + publisher = {{Proceedings of the National Academy of Sciences}}, + doi = {10.1073/pnas.2104556118}, + urldate = {2022-03-22} +} From 7c2280cb9d63b4e887ca69d835ef245582a9f9a7 Mon Sep 17 00:00:00 2001 From: Nicola Colonna <30554261+nscolonna@users.noreply.github.com> Date: Mon, 7 Aug 2023 18:26:30 +0200 Subject: [PATCH 2/8] Update QE submodule to version 7.2 (#206) * updated QE submodule to version 7.2 * updated benchmarks for QE v7.2 * extract the dielectric tensor from the standard output when the dynamical file is not produced by `ph.x` --- quantum_espresso/q-e | 2 +- src/koopmans/calculators/_ph.py | 17 +- src/koopmans/settings/_ph.py | 4 +- .../test_compute_decomposition_orb.json | 588 +- .../test_compute_decomposition_tot.json | 588 +- tests/benchmarks/test_compute_power.json | 898 +- ...ecutwfc_20d0-cell_size_1d0-dft_nspin1.json | 340 +- ...ecutwfc_20d0-cell_size_1d0-dft_nspin2.json | 218 +- ...c_20d0-cell_size_1d0-dft_nspin2_dummy.json | 96 +- ...ecutwfc_20d0-cell_size_1d1-dft_nspin1.json | 336 +- ...ecutwfc_20d0-cell_size_1d1-dft_nspin2.json | 216 +- ...c_20d0-cell_size_1d1-dft_nspin2_dummy.json | 86 +- ...ecutwfc_20d0-cell_size_1d2-dft_nspin1.json | 342 +- ...ecutwfc_20d0-cell_size_1d2-dft_nspin2.json | 226 +- ...c_20d0-cell_size_1d2-dft_nspin2_dummy.json | 108 +- ...ecutwfc_30d0-cell_size_1d0-dft_nspin1.json | 354 +- ...ecutwfc_30d0-cell_size_1d0-dft_nspin2.json | 218 +- ...c_30d0-cell_size_1d0-dft_nspin2_dummy.json | 124 +- ...ecutwfc_30d0-cell_size_1d1-dft_nspin1.json | 380 +- ...ecutwfc_30d0-cell_size_1d1-dft_nspin2.json | 216 +- ...c_30d0-cell_size_1d1-dft_nspin2_dummy.json | 106 +- ...ecutwfc_30d0-cell_size_1d2-dft_nspin1.json | 428 +- ...ecutwfc_30d0-cell_size_1d2-dft_nspin2.json | 218 +- ...c_30d0-cell_size_1d2-dft_nspin2_dummy.json | 108 +- ...ecutwfc_40d0-cell_size_1d0-dft_nspin1.json | 406 +- ...ecutwfc_40d0-cell_size_1d0-dft_nspin2.json | 218 +- ...c_40d0-cell_size_1d0-dft_nspin2_dummy.json | 134 +- ...ecutwfc_40d0-cell_size_1d1-dft_nspin1.json | 410 +- ...ecutwfc_40d0-cell_size_1d1-dft_nspin2.json | 214 +- ...c_40d0-cell_size_1d1-dft_nspin2_dummy.json | 116 +- ...ecutwfc_40d0-cell_size_1d2-dft_nspin1.json | 352 +- ...ecutwfc_40d0-cell_size_1d2-dft_nspin2.json | 212 +- ...c_40d0-cell_size_1d2-dft_nspin2_dummy.json | 112 +- .../test_dftbands_si0-dft_bands-bands.json | 2 +- .../test_dftbands_si0-dft_bands-projwfc.json | 2 +- .../test_dftbands_si0-dft_bands-scf.json | 2 +- tests/benchmarks/test_dftph_tio20-eps.json | 8 +- .../test_dftph_tio20-eps_metadata.json | 2 +- tests/benchmarks/test_dftph_tio20-scf.json | 2 +- tests/benchmarks/test_run_convergence_ml.json | 2800 +- tests/benchmarks/test_run_trajectory_ml.json | 480 +- ...glepoint_gaas_wan2odd0-final-ki_final.json | 99334 ++++++++-------- ...glepoint_gaas_wan2odd0-init-dft_dummy.json | 38922 +++--- ...nglepoint_gaas_wan2odd0-init-dft_init.json | 49684 ++++---- ...point_gaas_wan2odd0-init-wannier-nscf.json | 4 +- ...epoint_gaas_wan2odd0-init-wannier-scf.json | 4 +- ...lepoint_gaas_wan2odd0-postproc-emp-ki.json | 5712 +- ...lepoint_gaas_wan2odd0-postproc-occ-ki.json | 7536 +- ..._gaas_wan2odd0-postproc-wannier-bands.json | 4 +- ...an2odd0-postproc-wannier-block_1-wann.json | 132 +- ...an2odd0-postproc-wannier-block_2-wann.json | 1472 +- ...an2odd0-postproc-wannier-block_3-wann.json | 972 +- ...t_gaas_wan2odd0-postproc-wannier-nscf.json | 4 +- ...nt_gaas_wan2odd0-postproc-wannier-scf.json | 4 +- ...ll_dscf0-ki-calc_alpha-iteration_1-ki.json | 410 +- ...c_alpha-iteration_1-orbital_4-dft_n-1.json | 180 +- ...c_alpha-iteration_1-orbital_5-dft_n+1.json | 216 +- ...a-iteration_1-orbital_5-dft_n+1_dummy.json | 106 +- ..._alpha-iteration_1-orbital_5-pz_print.json | 284 +- ...0-ki-calc_alpha-iteration_2-ki_nspin1.json | 264 +- ...alc_alpha-iteration_2-ki_nspin1_dummy.json | 126 +- ...0-ki-calc_alpha-iteration_2-ki_nspin2.json | 350 +- ...alc_alpha-iteration_2-ki_nspin2_dummy.json | 228 +- ...c_alpha-iteration_2-orbital_5-dft_n+1.json | 228 +- ...a-iteration_2-orbital_5-dft_n+1_dummy.json | 128 +- ..._alpha-iteration_2-orbital_5-pz_print.json | 304 +- ...point_h2o_all_dscf0-ki-final-ki_final.json | 344 +- ...h2o_all_dscf0-ki-init-dft_init_nspin1.json | 338 +- ...h2o_all_dscf0-ki-init-dft_init_nspin2.json | 216 +- ...l_dscf0-ki-init-dft_init_nspin2_dummy.json | 94 +- ...o_all_dscf0-ki-init-pz_innerloop_init.json | 284 +- ...scf0-kipz-calc_alpha-iteration_1-kipz.json | 596 +- ..._alpha-iteration_1-orbital_4-kipz_n-1.json | 960 +- ...a-iteration_1-orbital_5-dft_n+1_dummy.json | 128 +- ..._alpha-iteration_1-orbital_5-kipz_n+1.json | 498 +- ...lpha-iteration_1-orbital_5-kipz_print.json | 420 +- ...pz-calc_alpha-iteration_2-kipz_nspin1.json | 298 +- ...c_alpha-iteration_2-kipz_nspin1_dummy.json | 146 +- ...pz-calc_alpha-iteration_2-kipz_nspin2.json | 500 +- ...c_alpha-iteration_2-kipz_nspin2_dummy.json | 276 +- ..._alpha-iteration_2-orbital_4-kipz_n-1.json | 574 +- ..._alpha-iteration_2-orbital_5-kipz_n+1.json | 498 +- ...lpha-iteration_2-orbital_5-kipz_print.json | 424 +- ...t_h2o_all_dscf0-kipz-final-kipz_final.json | 452 +- ...h2o_all_dscf0-pkipz-final-pkipz_final.json | 304 +- ...glepoint_h2o_ki_dscf_e0-calc_alpha-ki.json | 410 +- ..._dscf_e0-calc_alpha-orbital_4-dft_n-1.json | 180 +- ..._dscf_e0-calc_alpha-orbital_5-dft_n+1.json | 216 +- ...e0-calc_alpha-orbital_5-dft_n+1_dummy.json | 106 +- ...dscf_e0-calc_alpha-orbital_5-pz_print.json | 284 +- ...lepoint_h2o_ki_dscf_e0-final-ki_final.json | 410 +- ...t_h2o_ki_dscf_e0-init-dft_init_nspin1.json | 338 +- ...t_h2o_ki_dscf_e0-init-dft_init_nspin2.json | 216 +- ...ki_dscf_e0-init-dft_init_nspin2_dummy.json | 94 +- ...h2o_ki_dscf_e0-init-pz_innerloop_init.json | 284 +- ...inglepoint_si_ki_dfpt0-hamiltonian-kc.json | 28 +- ...nglepoint_si_ki_dfpt0-postproc-emp-ki.json | 3122 +- ...nglepoint_si_ki_dfpt0-postproc-occ-ki.json | 1480 +- ...i_dfpt0-postproc-wannier-block_1-wann.json | 532 +- ...i_dfpt0-postproc-wannier-block_2-wann.json | 812 +- ..._singlepoint_si_ki_dfpt0-screening-kc.json | 8 +- ...oint_si_ki_dfpt0-wannier-block_1-wann.json | 4 +- ...oint_si_ki_dfpt0-wannier-block_2-wann.json | 1326 +- ...lepoint_si_ki_dfpt_ex0-hamiltonian-kc.json | 28 +- ...epoint_si_ki_dfpt_ex0-postproc-emp-ki.json | 3122 +- ...epoint_si_ki_dfpt_ex0-postproc-occ-ki.json | 1480 +- ...fpt_ex0-postproc-wannier-block_1-wann.json | 532 +- ...fpt_ex0-postproc-wannier-block_2-wann.json | 812 +- ...nglepoint_si_ki_dfpt_ex0-screening-kc.json | 8 +- ...t_si_ki_dfpt_ex0-wannier-block_1-wann.json | 4 +- ...t_si_ki_dfpt_ex0-wannier-block_2-wann.json | 1326 +- ...glepoint_si_ki_dscf_Fa0-calc_alpha-ki.json | 32964 ++--- ...scf_Fa0-calc_alpha-orbital_32-dft_n-1.json | 8338 +- ...scf_Fa0-calc_alpha-orbital_33-dft_n+1.json | 8734 +- ...0-calc_alpha-orbital_33-dft_n+1_dummy.json | 7868 +- ...cf_Fa0-calc_alpha-orbital_33-pz_print.json | 32964 ++--- ...lepoint_si_ki_dscf_Fa0-final-ki_final.json | 33350 +++--- ...lepoint_si_ki_dscf_Fa0-init-dft_dummy.json | 7666 +- ...glepoint_si_ki_dscf_Fa0-init-dft_init.json | 16402 +-- ...ki_dscf_Fa0-init-wannier-block_2-wann.json | 10 +- ...epoint_si_ki_dscf_Fa0-postproc-emp-ki.json | 9052 +- ...epoint_si_ki_dscf_Fa0-postproc-occ-ki.json | 3058 +- ..._si_ki_dscf_Fa0-postproc-pdos-projwfc.json | 24 +- ...scf_Fa0-postproc-wannier-block_1-wann.json | 330 +- ...scf_Fa0-postproc-wannier-block_2-wann.json | 410 +- ...glepoint_si_ki_dscf_Tr0-calc_alpha-ki.json | 33442 +++--- ...-calc_alpha-spin_1-orbital_32-dft_n-1.json | 8336 +- ...-calc_alpha-spin_1-orbital_33-dft_n+1.json | 8686 +- ...alpha-spin_1-orbital_33-dft_n+1_dummy.json | 7868 +- ...calc_alpha-spin_1-orbital_33-pz_print.json | 33224 +++--- ...-calc_alpha-spin_2-orbital_32-dft_n-1.json | 8336 +- ...-calc_alpha-spin_2-orbital_33-dft_n+1.json | 8676 +- ...alpha-spin_2-orbital_33-dft_n+1_dummy.json | 7868 +- ...calc_alpha-spin_2-orbital_33-pz_print.json | 33224 +++--- ...lepoint_si_ki_dscf_Tr0-final-ki_final.json | 33708 +++--- ...lepoint_si_ki_dscf_Tr0-init-dft_dummy.json | 7666 +- ...glepoint_si_ki_dscf_Tr0-init-dft_init.json | 16402 +-- ...0-init-wannier-spin_down_block_2-wann.json | 32 +- ...Tr0-init-wannier-spin_up_block_2-wann.json | 32 +- ...t_si_ki_dscf_Tr0-postproc-emp_down-ki.json | 11006 +- ...int_si_ki_dscf_Tr0-postproc-emp_up-ki.json | 12242 +- ...t_si_ki_dscf_Tr0-postproc-occ_down-ki.json | 1436 +- ...int_si_ki_dscf_Tr0-postproc-occ_up-ki.json | 2956 +- ..._si_ki_dscf_Tr0-postproc-pdos-projwfc.json | 4 +- ...stproc-wannier-spin_down_block_1-wann.json | 314 +- ...stproc-wannier-spin_down_block_2-wann.json | 438 +- ...postproc-wannier-spin_up_block_1-wann.json | 82 +- ...postproc-wannier-spin_up_block_2-wann.json | 744 +- tests/benchmarks/test_ui_si0-si_ui.json | 2 +- .../test_wannierize_tio20-pdos-projwfc.json | 12670 +- .../test_wannierize_tio20-wannier-bands.json | 2 +- ...nnierize_tio20-wannier-block_1-pw2wan.json | 2 +- ...wannierize_tio20-wannier-block_1-wann.json | 2 +- ...ze_tio20-wannier-block_1-wann_preproc.json | 2 +- ...nnierize_tio20-wannier-block_2-pw2wan.json | 2 +- ...wannierize_tio20-wannier-block_2-wann.json | 2 +- ...ze_tio20-wannier-block_2-wann_preproc.json | 2 +- ...nnierize_tio20-wannier-block_3-pw2wan.json | 2 +- ...wannierize_tio20-wannier-block_3-wann.json | 2 +- ...ze_tio20-wannier-block_3-wann_preproc.json | 2 +- ...nnierize_tio20-wannier-block_4-pw2wan.json | 2 +- ...wannierize_tio20-wannier-block_4-wann.json | 30 +- ...ze_tio20-wannier-block_4-wann_preproc.json | 2 +- ...nnierize_tio20-wannier-block_5-pw2wan.json | 2 +- ...wannierize_tio20-wannier-block_5-wann.json | 4 +- ...ze_tio20-wannier-block_5-wann_preproc.json | 2 +- .../test_wannierize_tio20-wannier-nscf.json | 2 +- .../test_wannierize_tio20-wannier-scf.json | 2 +- .../tutorials-tutorial_1-calc_alpha-ki.json | 1472 +- ...torial_1-calc_alpha-orbital_1-dft_n-1.json | 736 +- ...orial_1-calc_alpha-orbital_10-dft_n+1.json | 858 +- ...1-calc_alpha-orbital_10-dft_n+1_dummy.json | 618 +- ...rial_1-calc_alpha-orbital_10-pz_print.json | 1498 +- ...torial_1-calc_alpha-orbital_2-dft_n-1.json | 758 +- ...torial_1-calc_alpha-orbital_3-dft_n-1.json | 710 +- ...torial_1-calc_alpha-orbital_4-dft_n-1.json | 746 +- ...torial_1-calc_alpha-orbital_5-dft_n-1.json | 718 +- ...torial_1-calc_alpha-orbital_6-dft_n-1.json | 718 +- ...torial_1-calc_alpha-orbital_7-dft_n-1.json | 756 +- ...torial_1-calc_alpha-orbital_8-dft_n-1.json | 718 +- ...torial_1-calc_alpha-orbital_9-dft_n-1.json | 748 +- .../tutorials-tutorial_1-final-ki_final.json | 1500 +- ...rials-tutorial_1-init-dft_init_nspin1.json | 670 +- ...rials-tutorial_1-init-dft_init_nspin2.json | 750 +- ...tutorial_1-init-dft_init_nspin2_dummy.json | 632 +- ...torials-tutorial_2-2x2x2-pdos-projwfc.json | 2 +- ...orials-tutorial_2-2x2x2-wannier-bands.json | 2 +- ...torial_2-2x2x2-wannier-block_1-pw2wan.json | 2 +- ...tutorial_2-2x2x2-wannier-block_1-wann.json | 2 +- ..._2-2x2x2-wannier-block_1-wann_preproc.json | 2 +- ...torial_2-2x2x2-wannier-block_2-pw2wan.json | 2 +- ...tutorial_2-2x2x2-wannier-block_2-wann.json | 2 +- ..._2-2x2x2-wannier-block_2-wann_preproc.json | 2 +- ...torials-tutorial_2-2x2x2-wannier-nscf.json | 2 +- ...utorials-tutorial_2-2x2x2-wannier-scf.json | 2 +- ...torials-tutorial_2-4x4x4-pdos-projwfc.json | 2 +- ...orials-tutorial_2-4x4x4-wannier-bands.json | 2 +- ...torial_2-4x4x4-wannier-block_1-pw2wan.json | 2 +- ...tutorial_2-4x4x4-wannier-block_1-wann.json | 532 +- ..._2-4x4x4-wannier-block_1-wann_preproc.json | 2 +- ...torial_2-4x4x4-wannier-block_2-pw2wan.json | 2 +- ...tutorial_2-4x4x4-wannier-block_2-wann.json | 1006 +- ..._2-4x4x4-wannier-block_2-wann_preproc.json | 2 +- ...torials-tutorial_2-4x4x4-wannier-nscf.json | 2 +- ...utorials-tutorial_2-4x4x4-wannier-scf.json | 2 +- ...torials-tutorial_2-8x8x8-pdos-projwfc.json | 2 +- ...orials-tutorial_2-8x8x8-wannier-bands.json | 2 +- ...torial_2-8x8x8-wannier-block_1-pw2wan.json | 2 +- ...tutorial_2-8x8x8-wannier-block_1-wann.json | 610 +- ..._2-8x8x8-wannier-block_1-wann_preproc.json | 2 +- ...torial_2-8x8x8-wannier-block_2-pw2wan.json | 2 +- ...tutorial_2-8x8x8-wannier-block_2-wann.json | 1520 +- ..._2-8x8x8-wannier-block_2-wann_preproc.json | 2 +- ...torials-tutorial_2-8x8x8-wannier-nscf.json | 2 +- ...utorials-tutorial_2-8x8x8-wannier-scf.json | 2 +- .../tutorials-tutorial_2-calc_alpha-ki.json | 32774 ++--- ...orial_2-calc_alpha-orbital_32-dft_n-1.json | 8312 +- ...orial_2-calc_alpha-orbital_33-dft_n+1.json | 8558 +- ...2-calc_alpha-orbital_33-dft_n+1_dummy.json | 7996 +- ...rial_2-calc_alpha-orbital_33-pz_print.json | 32774 ++--- .../tutorials-tutorial_2-final-ki_final.json | 33030 ++--- .../tutorials-tutorial_2-init-dft_dummy.json | 7764 +- .../tutorials-tutorial_2-init-dft_init.json | 16404 +-- ...utorial_2-init-wannier-block_1-pw2wan.json | 2 +- ...tutorial_2-init-wannier-block_1-w2kcp.json | 2 +- ...-tutorial_2-init-wannier-block_1-wann.json | 2 +- ...l_2-init-wannier-block_1-wann_preproc.json | 2 +- ...utorial_2-init-wannier-block_2-pw2wan.json | 2 +- ...tutorial_2-init-wannier-block_2-w2kcp.json | 2 +- ...-tutorial_2-init-wannier-block_2-wann.json | 2 +- ...l_2-init-wannier-block_2-wann_preproc.json | 2 +- ...utorials-tutorial_2-init-wannier-nscf.json | 2 +- ...tutorials-tutorial_2-init-wannier-scf.json | 2 +- .../tutorials-tutorial_2-postproc-emp-ki.json | 3222 +- .../tutorials-tutorial_2-postproc-occ-ki.json | 3978 +- ...ials-tutorial_2-postproc-pdos-projwfc.json | 2 +- ...als-tutorial_2-postproc-wannier-bands.json | 2 +- ...ial_2-postproc-wannier-block_1-pw2wan.json | 2 +- ...orial_2-postproc-wannier-block_1-wann.json | 784 +- ...postproc-wannier-block_1-wann_preproc.json | 2 +- ...ial_2-postproc-wannier-block_2-pw2wan.json | 2 +- ...orial_2-postproc-wannier-block_2-wann.json | 1286 +- ...postproc-wannier-block_2-wann_preproc.json | 2 +- ...ials-tutorial_2-postproc-wannier-nscf.json | 2 +- ...rials-tutorial_2-postproc-wannier-scf.json | 2 +- ...orials-tutorial_3-dfpt-hamiltonian-kc.json | 4802 +- ...utorials-tutorial_3-dfpt-pdos-projwfc.json | 2 +- ...torials-tutorial_3-dfpt-wannier-bands.json | 2 +- ...utorial_3-dfpt-wannier-block_1-pw2wan.json | 2 +- ...-tutorial_3-dfpt-wannier-block_1-wann.json | 2 +- ...l_3-dfpt-wannier-block_1-wann_preproc.json | 2 +- ...utorial_3-dfpt-wannier-block_2-pw2wan.json | 2 +- ...-tutorial_3-dfpt-wannier-block_2-wann.json | 2 +- ...l_3-dfpt-wannier-block_2-wann_preproc.json | 2 +- ...utorial_3-dfpt-wannier-block_3-pw2wan.json | 2 +- ...-tutorial_3-dfpt-wannier-block_3-wann.json | 10 +- ...l_3-dfpt-wannier-block_3-wann_preproc.json | 2 +- ...utorial_3-dfpt-wannier-block_4-pw2wan.json | 2 +- ...-tutorial_3-dfpt-wannier-block_4-wann.json | 14824 +-- ...l_3-dfpt-wannier-block_4-wann_preproc.json | 2 +- ...utorial_3-dfpt-wannier-block_5-pw2wan.json | 2 +- ...-tutorial_3-dfpt-wannier-block_5-wann.json | 1850 +- ...l_3-dfpt-wannier-block_5-wann_preproc.json | 2 +- .../tutorials-tutorial_3-dfpt-wannier-kc.json | 2 +- ...utorials-tutorial_3-dfpt-wannier-nscf.json | 2 +- ...tutorials-tutorial_3-dfpt-wannier-scf.json | 2 +- .../tutorials-tutorial_3-dft_bands-bands.json | 2 +- ...utorials-tutorial_3-dft_bands-projwfc.json | 2 +- .../tutorials-tutorial_3-dft_bands-scf.json | 2 +- .../tutorials-tutorial_3-pdos-projwfc.json | 2 +- .../tutorials-tutorial_3-wannier-bands.json | 2 +- ...als-tutorial_3-wannier-block_1-pw2wan.json | 2 +- ...rials-tutorial_3-wannier-block_1-wann.json | 2 +- ...torial_3-wannier-block_1-wann_preproc.json | 2 +- ...als-tutorial_3-wannier-block_2-pw2wan.json | 2 +- ...rials-tutorial_3-wannier-block_2-wann.json | 2 +- ...torial_3-wannier-block_2-wann_preproc.json | 2 +- ...als-tutorial_3-wannier-block_3-pw2wan.json | 2 +- ...rials-tutorial_3-wannier-block_3-wann.json | 10 +- ...torial_3-wannier-block_3-wann_preproc.json | 2 +- ...als-tutorial_3-wannier-block_4-pw2wan.json | 2 +- ...rials-tutorial_3-wannier-block_4-wann.json | 13594 +-- ...torial_3-wannier-block_4-wann_preproc.json | 2 +- ...als-tutorial_3-wannier-block_5-pw2wan.json | 2 +- ...rials-tutorial_3-wannier-block_5-wann.json | 1402 +- ...torial_3-wannier-block_5-wann_preproc.json | 2 +- .../tutorials-tutorial_3-wannier-nscf.json | 2 +- .../tutorials-tutorial_3-wannier-scf.json | 2 +- ...rial_4-ecutwfc_20d0-cell_size_1d0-dft.json | 196 +- ...rial_4-ecutwfc_20d0-cell_size_1d1-dft.json | 198 +- ...rial_4-ecutwfc_20d0-cell_size_1d2-dft.json | 212 +- ...rial_4-ecutwfc_20d0-cell_size_1d3-dft.json | 198 +- ...rial_4-ecutwfc_30d0-cell_size_1d0-dft.json | 208 +- ...rial_4-ecutwfc_30d0-cell_size_1d1-dft.json | 206 +- ...rial_4-ecutwfc_30d0-cell_size_1d2-dft.json | 184 +- ...rial_4-ecutwfc_30d0-cell_size_1d3-dft.json | 194 +- ...rial_4-ecutwfc_40d0-cell_size_1d0-dft.json | 190 +- ...rial_4-ecutwfc_40d0-cell_size_1d1-dft.json | 212 +- ...rial_4-ecutwfc_40d0-cell_size_1d2-dft.json | 222 +- ...rial_4-ecutwfc_40d0-cell_size_1d3-dft.json | 206 +- ...rial_4-ecutwfc_50d0-cell_size_1d0-dft.json | 208 +- ...rial_4-ecutwfc_50d0-cell_size_1d1-dft.json | 192 +- ...rial_4-ecutwfc_50d0-cell_size_1d2-dft.json | 222 +- ...rial_4-ecutwfc_50d0-cell_size_1d3-dft.json | 210 +- ...rial_4-ecutwfc_60d0-cell_size_1d0-dft.json | 208 +- ...rial_4-ecutwfc_60d0-cell_size_1d1-dft.json | 194 +- ...rial_4-ecutwfc_60d0-cell_size_1d2-dft.json | 198 +- ...rial_4-ecutwfc_60d0-cell_size_1d3-dft.json | 212 +- ...-tutorial_5a-snapshot_1-calc_alpha-ki.json | 324 +- ...apshot_1-calc_alpha-orbital_1-dft_n-1.json | 182 +- ...apshot_1-calc_alpha-orbital_2-dft_n-1.json | 200 +- ...apshot_1-calc_alpha-orbital_3-dft_n-1.json | 202 +- ...apshot_1-calc_alpha-orbital_4-dft_n-1.json | 186 +- ...apshot_1-calc_alpha-orbital_5-dft_n+1.json | 216 +- ..._1-calc_alpha-orbital_5-dft_n+1_dummy.json | 130 +- ...pshot_1-calc_alpha-orbital_5-pz_print.json | 330 +- ...apshot_1-calc_alpha-orbital_6-dft_n+1.json | 218 +- ..._1-calc_alpha-orbital_6-dft_n+1_dummy.json | 130 +- ...pshot_1-calc_alpha-orbital_6-pz_print.json | 330 +- ...tutorial_5a-snapshot_1-final-ki_final.json | 348 +- ...tutorial_5a-snapshot_1-init-dft_dummy.json | 112 +- ...-tutorial_5a-snapshot_1-init-dft_init.json | 176 +- ...napshot_1-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_1-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_1-init-wannier-block_1-wann.json | 10 +- ...t_1-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_1-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_1-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_1-init-wannier-block_2-wann.json | 2 +- ...t_1-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5a-snapshot_1-init-wannier-nscf.json | 2 +- ...torial_5a-snapshot_1-init-wannier-scf.json | 2 +- ...al_5a-snapshot_1-input_vectors_for_ml.json | 5274 +- ...tutorial_5a-snapshot_10-calc_alpha-ki.json | 326 +- ...utorial_5a-snapshot_10-final-ki_final.json | 350 +- ...utorial_5a-snapshot_10-init-dft_dummy.json | 104 +- ...tutorial_5a-snapshot_10-init-dft_init.json | 182 +- ...apshot_10-init-wannier-block_1-pw2wan.json | 2 +- ...napshot_10-init-wannier-block_1-w2kcp.json | 2 +- ...snapshot_10-init-wannier-block_1-wann.json | 6 +- ..._10-init-wannier-block_1-wann_preproc.json | 2 +- ...apshot_10-init-wannier-block_2-pw2wan.json | 2 +- ...napshot_10-init-wannier-block_2-w2kcp.json | 2 +- ...snapshot_10-init-wannier-block_2-wann.json | 2 +- ..._10-init-wannier-block_2-wann_preproc.json | 2 +- ...rial_5a-snapshot_10-init-wannier-nscf.json | 2 +- ...orial_5a-snapshot_10-init-wannier-scf.json | 2 +- ...l_5a-snapshot_10-input_vectors_for_ml.json | 5266 +- ...tutorial_5a-snapshot_11-calc_alpha-ki.json | 326 +- ...utorial_5a-snapshot_11-final-ki_final.json | 350 +- ...utorial_5a-snapshot_11-init-dft_dummy.json | 118 +- ...tutorial_5a-snapshot_11-init-dft_init.json | 184 +- ...apshot_11-init-wannier-block_1-pw2wan.json | 2 +- ...napshot_11-init-wannier-block_1-w2kcp.json | 2 +- ...snapshot_11-init-wannier-block_1-wann.json | 10 +- ..._11-init-wannier-block_1-wann_preproc.json | 2 +- ...apshot_11-init-wannier-block_2-pw2wan.json | 2 +- ...napshot_11-init-wannier-block_2-w2kcp.json | 2 +- ...snapshot_11-init-wannier-block_2-wann.json | 2 +- ..._11-init-wannier-block_2-wann_preproc.json | 2 +- ...rial_5a-snapshot_11-init-wannier-nscf.json | 2 +- ...orial_5a-snapshot_11-init-wannier-scf.json | 2 +- ...l_5a-snapshot_11-input_vectors_for_ml.json | 5290 +- ...tutorial_5a-snapshot_12-calc_alpha-ki.json | 324 +- ...utorial_5a-snapshot_12-final-ki_final.json | 350 +- ...utorial_5a-snapshot_12-init-dft_dummy.json | 104 +- ...tutorial_5a-snapshot_12-init-dft_init.json | 178 +- ...apshot_12-init-wannier-block_1-pw2wan.json | 2 +- ...napshot_12-init-wannier-block_1-w2kcp.json | 2 +- 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..._4-calc_alpha-orbital_6-dft_n+1_dummy.json | 120 +- ...pshot_4-calc_alpha-orbital_6-pz_print.json | 326 +- ...tutorial_5b-snapshot_4-final-ki_final.json | 348 +- ...tutorial_5b-snapshot_4-init-dft_dummy.json | 118 +- ...-tutorial_5b-snapshot_4-init-dft_init.json | 182 +- ...napshot_4-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_4-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_4-init-wannier-block_1-wann.json | 2 +- ...t_4-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_4-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_4-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_4-init-wannier-block_2-wann.json | 2 +- ...t_4-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_4-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_4-init-wannier-scf.json | 2 +- ...al_5b-snapshot_4-input_vectors_for_ml.json | 5278 +- ...-tutorial_5b-snapshot_5-calc_alpha-ki.json | 324 +- ...apshot_5-calc_alpha-orbital_1-dft_n-1.json | 182 +- ...apshot_5-calc_alpha-orbital_2-dft_n-1.json | 178 +- ...apshot_5-calc_alpha-orbital_3-dft_n-1.json | 190 +- ...apshot_5-calc_alpha-orbital_4-dft_n-1.json | 182 +- ...apshot_5-calc_alpha-orbital_5-dft_n+1.json | 208 +- ..._5-calc_alpha-orbital_5-dft_n+1_dummy.json | 130 +- ...pshot_5-calc_alpha-orbital_5-pz_print.json | 330 +- ...apshot_5-calc_alpha-orbital_6-dft_n+1.json | 212 +- ..._5-calc_alpha-orbital_6-dft_n+1_dummy.json | 130 +- ...pshot_5-calc_alpha-orbital_6-pz_print.json | 330 +- ...tutorial_5b-snapshot_5-final-ki_final.json | 350 +- ...tutorial_5b-snapshot_5-init-dft_dummy.json | 102 +- ...-tutorial_5b-snapshot_5-init-dft_init.json | 180 +- ...napshot_5-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_5-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_5-init-wannier-block_1-wann.json | 8 +- ...t_5-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_5-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_5-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_5-init-wannier-block_2-wann.json | 2 +- ...t_5-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_5-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_5-init-wannier-scf.json | 2 +- ...al_5b-snapshot_5-input_vectors_for_ml.json | 5200 +- ...-tutorial_5b-snapshot_6-calc_alpha-ki.json | 324 +- ...apshot_6-calc_alpha-orbital_1-dft_n-1.json | 206 +- ...apshot_6-calc_alpha-orbital_2-dft_n-1.json | 186 +- ...apshot_6-calc_alpha-orbital_3-dft_n-1.json | 202 +- ...apshot_6-calc_alpha-orbital_4-dft_n-1.json | 192 +- ...apshot_6-calc_alpha-orbital_5-dft_n+1.json | 208 +- ..._6-calc_alpha-orbital_5-dft_n+1_dummy.json | 134 +- ...pshot_6-calc_alpha-orbital_5-pz_print.json | 330 +- ...apshot_6-calc_alpha-orbital_6-dft_n+1.json | 218 +- ..._6-calc_alpha-orbital_6-dft_n+1_dummy.json | 134 +- ...pshot_6-calc_alpha-orbital_6-pz_print.json | 330 +- ...tutorial_5b-snapshot_6-final-ki_final.json | 348 +- ...tutorial_5b-snapshot_6-init-dft_dummy.json | 100 +- ...-tutorial_5b-snapshot_6-init-dft_init.json | 176 +- ...napshot_6-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_6-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_6-init-wannier-block_1-wann.json | 6 +- ...t_6-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_6-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_6-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_6-init-wannier-block_2-wann.json | 2 +- ...t_6-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_6-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_6-init-wannier-scf.json | 2 +- ...al_5b-snapshot_6-input_vectors_for_ml.json | 5282 +- ...-tutorial_5b-snapshot_7-calc_alpha-ki.json | 324 +- ...apshot_7-calc_alpha-orbital_1-dft_n-1.json | 194 +- ...apshot_7-calc_alpha-orbital_2-dft_n-1.json | 182 +- ...apshot_7-calc_alpha-orbital_3-dft_n-1.json | 186 +- ...apshot_7-calc_alpha-orbital_4-dft_n-1.json | 182 +- ...apshot_7-calc_alpha-orbital_5-dft_n+1.json | 212 +- ..._7-calc_alpha-orbital_5-dft_n+1_dummy.json | 126 +- ...pshot_7-calc_alpha-orbital_5-pz_print.json | 326 +- ...apshot_7-calc_alpha-orbital_6-dft_n+1.json | 220 +- ..._7-calc_alpha-orbital_6-dft_n+1_dummy.json | 126 +- ...pshot_7-calc_alpha-orbital_6-pz_print.json | 326 +- ...tutorial_5b-snapshot_7-final-ki_final.json | 348 +- ...tutorial_5b-snapshot_7-init-dft_dummy.json | 118 +- ...-tutorial_5b-snapshot_7-init-dft_init.json | 178 +- ...napshot_7-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_7-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_7-init-wannier-block_1-wann.json | 2 +- ...t_7-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_7-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_7-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_7-init-wannier-block_2-wann.json | 2 +- ...t_7-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_7-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_7-init-wannier-scf.json | 2 +- ...al_5b-snapshot_7-input_vectors_for_ml.json | 5290 +- ...-tutorial_5b-snapshot_8-calc_alpha-ki.json | 326 +- ...apshot_8-calc_alpha-orbital_1-dft_n-1.json | 186 +- ...apshot_8-calc_alpha-orbital_2-dft_n-1.json | 186 +- ...apshot_8-calc_alpha-orbital_3-dft_n-1.json | 186 +- ...apshot_8-calc_alpha-orbital_4-dft_n-1.json | 186 +- ...apshot_8-calc_alpha-orbital_5-dft_n+1.json | 216 +- ..._8-calc_alpha-orbital_5-dft_n+1_dummy.json | 134 +- ...pshot_8-calc_alpha-orbital_5-pz_print.json | 330 +- ...apshot_8-calc_alpha-orbital_6-dft_n+1.json | 216 +- ..._8-calc_alpha-orbital_6-dft_n+1_dummy.json | 134 +- ...pshot_8-calc_alpha-orbital_6-pz_print.json | 330 +- ...tutorial_5b-snapshot_8-final-ki_final.json | 350 +- ...tutorial_5b-snapshot_8-init-dft_dummy.json | 112 +- ...-tutorial_5b-snapshot_8-init-dft_init.json | 184 +- ...napshot_8-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_8-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_8-init-wannier-block_1-wann.json | 2 +- ...t_8-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_8-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_8-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_8-init-wannier-block_2-wann.json | 2 +- ...t_8-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_8-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_8-init-wannier-scf.json | 2 +- ...al_5b-snapshot_8-input_vectors_for_ml.json | 5292 +- ...-tutorial_5b-snapshot_9-calc_alpha-ki.json | 326 +- ...apshot_9-calc_alpha-orbital_1-dft_n-1.json | 182 +- ...apshot_9-calc_alpha-orbital_2-dft_n-1.json | 198 +- ...apshot_9-calc_alpha-orbital_3-dft_n-1.json | 202 +- ...apshot_9-calc_alpha-orbital_4-dft_n-1.json | 182 +- ...apshot_9-calc_alpha-orbital_5-dft_n+1.json | 212 +- ..._9-calc_alpha-orbital_5-dft_n+1_dummy.json | 120 +- ...pshot_9-calc_alpha-orbital_5-pz_print.json | 330 +- ...apshot_9-calc_alpha-orbital_6-dft_n+1.json | 216 +- ..._9-calc_alpha-orbital_6-dft_n+1_dummy.json | 120 +- ...pshot_9-calc_alpha-orbital_6-pz_print.json | 330 +- ...tutorial_5b-snapshot_9-final-ki_final.json | 350 +- ...tutorial_5b-snapshot_9-init-dft_dummy.json | 114 +- ...-tutorial_5b-snapshot_9-init-dft_init.json | 186 +- ...napshot_9-init-wannier-block_1-pw2wan.json | 2 +- ...snapshot_9-init-wannier-block_1-w2kcp.json | 2 +- ...-snapshot_9-init-wannier-block_1-wann.json | 8 +- ...t_9-init-wannier-block_1-wann_preproc.json | 2 +- ...napshot_9-init-wannier-block_2-pw2wan.json | 2 +- ...snapshot_9-init-wannier-block_2-w2kcp.json | 2 +- ...-snapshot_9-init-wannier-block_2-wann.json | 2 +- ...t_9-init-wannier-block_2-wann_preproc.json | 2 +- ...orial_5b-snapshot_9-init-wannier-nscf.json | 2 +- ...torial_5b-snapshot_9-init-wannier-scf.json | 2 +- ...al_5b-snapshot_9-input_vectors_for_ml.json | 5276 +- 1158 files changed, 586605 insertions(+), 585980 deletions(-) diff --git a/quantum_espresso/q-e b/quantum_espresso/q-e index 564a7b486..b4c5e8dee 160000 --- a/quantum_espresso/q-e +++ b/quantum_espresso/q-e @@ -1 +1 @@ -Subproject commit 564a7b486665e8dd0223d6e514b84195d1a96c10 +Subproject commit b4c5e8deeb7d1863e7553a87b45f8d22c21926a5 diff --git a/src/koopmans/calculators/_ph.py b/src/koopmans/calculators/_ph.py index 9b19a1dd2..17388cf60 100644 --- a/src/koopmans/calculators/_ph.py +++ b/src/koopmans/calculators/_ph.py @@ -14,7 +14,7 @@ from ase import Atoms from ase.calculators.espresso import EspressoPh -from koopmans.commands import ParallelCommand +from koopmans.commands import ParallelCommand, Command from koopmans.settings import PhSettingsDict from ._utils import CalculatorABC, CalculatorExt @@ -42,7 +42,11 @@ def is_complete(self): def _calculate(self): super()._calculate() - self.read_dynG() + if self.parameters.trans: + self.read_dynG() + else: + self.read_stdout() + def read_dynG(self): with open(self.parameters.fildyn, 'r') as fd: @@ -52,3 +56,12 @@ def read_dynG(self): k = [x.strip() for x in flines].index('Effective Charges E-U: Z_{alpha}{s,beta}') epsilon = np.array([x.split() for x in flines[i + 2: k - 1]], dtype=float) self.results['dielectric tensor'] = epsilon + + def read_stdout(self): + path=f'{self.prefix}{self.ext_out}' + with open(path, 'r') as fd: + flines = fd.readlines() + + i = [x.strip() for x in flines].index('Dielectric constant in cartesian axis') + epsilon = np.array([x.split()[1:4] for x in flines[i + 2: i + 5]], dtype=float) + self.results['dielectric tensor'] = epsilon diff --git a/src/koopmans/settings/_ph.py b/src/koopmans/settings/_ph.py index d8aabad40..f34f95d9a 100644 --- a/src/koopmans/settings/_ph.py +++ b/src/koopmans/settings/_ph.py @@ -4,8 +4,8 @@ class PhSettingsDict(SettingsDict): def __init__(self, **kwargs) -> None: super().__init__(valid=['outdir', 'prefix', 'epsil', 'amass', - 'fildyn', 'tr2_ph'], - defaults={'outdir': 'TMP', 'prefix': 'kc', 'epsil': True, + 'fildyn', 'tr2_ph', 'trans'], + defaults={'outdir': 'TMP', 'prefix': 'kc', 'epsil': True, 'trans' : False }, are_paths=['outdir'], **kwargs) diff --git a/tests/benchmarks/test_compute_decomposition_orb.json b/tests/benchmarks/test_compute_decomposition_orb.json index cf89bc8d2..49c51e05b 100644 --- a/tests/benchmarks/test_compute_decomposition_orb.json +++ b/tests/benchmarks/test_compute_decomposition_orb.json @@ -5,300 +5,300 @@ ], "float64", [ - 0.25217327554202124, - 0.15273474046930416, - 0.01705447214148951, - 0.01726578118926017, - 0.01612133539021719, - 0.015634661198884094, - -0.030515951418687477, - 0.0025501607419957805, - -0.05259909608578144, - 0.014826824237206913, - -0.016331739933356865, - 0.01306718794934639, - 0.01875176198591816, - 0.005573975712227238, - 0.020405368882033488, - 0.02953020771607725, - 0.015279221335020996, - 0.01021216326138303, - 0.005877553650518877, - 0.011233309558455327, - -0.00792975199604449, - 0.0016714950803511472, - -0.011177898600836778, - 0.00458520507272053, - -0.014562968254875758, - -0.0041888644162072905, - 0.009412133494571538, - -0.004510564808288048, - 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0.007245221306077188, + 0.0004774294297705657, + 0.00018445169397194713, + 7.129824393663414e-05, + 1.995543654555298e-05 + ] + ] } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json index 436f64649..218457e73 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -183,12 +183,12 @@ { "iteration": 2, "eff iteration": 2, - "Etot": 236.97703743383326 + "Etot": 236.97703743383298 }, { "iteration": 3, "eff iteration": 3, - "Etot": 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"iteration": 30, "eff iteration": 30, - "Etot": -2.338457427198622, - "delta_E": 0.00960399115203937 + "Etot": -2.3384574239846856, + "delta_E": 0.009603991215382027 }, { "iteration": 31, "eff iteration": 31, - "Etot": -2.340749762327906, - "delta_E": 0.004903158788207285 + "Etot": -2.3407497591248534, + "delta_E": 0.004903158813505709 }, { "iteration": 32, "eff iteration": 32, - "Etot": -2.3415451852065416, - "delta_E": 0.002292335129033073 + "Etot": -2.341545181999952, + "delta_E": 0.002292335140349988 }, { "iteration": 33, "eff iteration": 33, - "Etot": -2.342217522159057, - "delta_E": 0.0007954228787740024 + "Etot": -2.3422175189513785, + "delta_E": 0.0007954228750278929 }, { "iteration": 34, "eff iteration": 34, - "Etot": -2.3425251806300595, - "delta_E": 0.0006723369523937913 + "Etot": -2.342525177422109, + "delta_E": 0.0006723369512639202 }, { "iteration": 35, "eff iteration": 35, - "Etot": -2.342671687322435, - "delta_E": 0.00030765847099955255 + "Etot": -2.3426716841133968, + "delta_E": 0.00030765847080014755 }, { "iteration": 36, "eff iteration": 36, - "Etot": -2.34273804332065, - "delta_E": 0.0001465066924311802 + "Etot": -2.342738040111067, + "delta_E": 0.00014650669138891075 }, { "iteration": 37, "eff iteration": 37, - "Etot": -2.3427732575893816, - "delta_E": 6.635599825856369e-05 + "Etot": -2.3427732543795265, + "delta_E": 6.635599770268681e-05 }, { "iteration": 38, "eff iteration": 38, - "Etot": -2.3427976006735194, - "delta_E": 3.521426871630675e-05 + "Etot": -2.342797597463665, + "delta_E": 3.5214268492748906e-05 }, { "iteration": 39, "eff iteration": 39, - "Etot": -2.342813957392007, - "delta_E": 2.434308419820752e-05 + "Etot": -2.3428139541818798, + "delta_E": 2.4343084004858937e-05 }, { "iteration": 40, "eff iteration": 40, - "Etot": -2.3428232403651323, - "delta_E": 1.635671841667449e-05 + "Etot": -2.342823237155278, + "delta_E": 1.635671834114766e-05 }, { "iteration": 41, "eff iteration": 41, - "Etot": -2.3428266922742127, - "delta_E": 9.282973245805187e-06 + "Etot": -2.3428266890643576, + "delta_E": 9.282973227678868e-06 }, { "iteration": 42, "eff iteration": 42, - "Etot": -2.3428294159617615, - "delta_E": 3.451909086560692e-06 + "Etot": -2.342829412751907, + "delta_E": 3.4519090382234777e-06 }, { "iteration": 43, "eff iteration": 43, - "Etot": -2.3428311932523465, - "delta_E": 2.723687600656447e-06 + "Etot": -2.342831190042219, + "delta_E": 2.723687597635439e-06 }, { "iteration": 44, "eff iteration": 44, - "Etot": -2.342832215221038, - "delta_E": 1.7772904944463613e-06 + "Etot": -2.342832212010911, + "delta_E": 1.7772904491302913e-06 }, { "iteration": 45, "eff iteration": 45, - "Etot": -2.3428327889249028, - "delta_E": 1.0219686664025058e-06 + "Etot": -2.342832785714776, + "delta_E": 1.0219686679130368e-06 }, { "iteration": 46, "eff iteration": 46, - "Etot": -2.3428332000804777, - "delta_E": 5.737038041030684e-07 + "Etot": -2.3428331968703504, + "delta_E": 5.737038071241306e-07 }, { "iteration": 47, "eff iteration": 47, - "Etot": -2.3428334498145853, - "delta_E": 4.111554840253126e-07 + "Etot": -2.3428334466044585, + "delta_E": 4.111554779831608e-07 }, { "iteration": 48, "eff iteration": 48, - "Etot": -2.3428335921657704, - "delta_E": 2.49734343473782e-07 + "Etot": -2.342833588955643, + "delta_E": 2.497343419632481e-07 }, { "iteration": 49, "eff iteration": 49, - "Etot": -2.342833649924381, - "delta_E": 1.4235115119733223e-07 + "Etot": -2.3428336467142543, + "delta_E": 1.4235114364465752e-07 }, { "iteration": 50, "eff iteration": 50, - "Etot": -2.342833685265166, - "delta_E": 5.775860805838248e-08 + "Etot": -2.3428336820550393, + "delta_E": 5.7758595974100795e-08 }, { "iteration": 51, "eff iteration": 51, - "Etot": -2.3428337024186785, - "delta_E": 3.53406714082976e-08 + "Etot": -2.3428336992085512, + "delta_E": 3.534067745043844e-08 } ] }, @@ -671,44 +671,44 @@ ], "complex128", [ - -19.684503457152097, - -2.6817901126574457e-15, - 7.257314623190876, - 1.8691013988224843, - -1.932029405214159, - 3.8599238665669366, - -1.3425896462016498, - 3.2934765004873867, + -19.68450345559744, + 9.440845281082317e-17, + 7.25731462295539, + 1.8691013991397212, + -1.93202940573806, + 3.859923866492739, + -1.3425896459822022, + 3.2934765002659736, 0.0, 0.0, - 7.257314623190876, - -1.8691013988224843, - -18.6046637434053, - 6.888866791039753e-16, - 1.1519368338547316, - -1.6148125028352371, - 0.003911606958884651, - -3.2256775427282474, + 7.25731462295539, + -1.8691013991397212, + -18.604663741979152, + 3.3928037728889574e-16, + 1.1519368339298202, + -1.614812502813285, + 0.003911607014738952, + -3.2256775427474342, 0.0, 0.0, - -1.932029405214159, - -3.8599238665669366, - 1.1519368338547316, - 1.6148125028352371, - -12.334846923192483, - -3.808145647803761e-16, - -0.47957143169028077, - -0.05286124829176008, + -1.93202940573806, + -3.859923866492739, + 1.1519368339298202, + 1.614812502813285, + -12.334846921764482, + -6.667596979764386e-16, + -0.479571431639669, + -0.05286124842283841, 0.0, 0.0, - -1.3425896462016498, - -3.2934765004873867, - 0.003911606958884651, - 3.2256775427282474, - -0.47957143169028077, - 0.05286124829176008, - -8.31052225129996, - -3.776338112432928e-16, + -1.3425896459822022, + -3.2934765002659736, + 0.003911607014738952, + 3.2256775427474342, + -0.479571431639669, + 0.05286124842283841, + -8.310522249777872, + 3.96810528220491e-16, 0.0, 0.0, 0.0, @@ -719,8 +719,8 @@ 0.0, 0.0, 0.0, - -1.1714168553799646, - -4.803358304056908e-17 + -1.1714168537749101, + 2.128479001500399e-16 ] ] } @@ -756,5 +756,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json index ec696aed3..c969f77f2 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1781035698805 + "Etot": -442.178103569915 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.1781036858401 + "Etot": -442.1781036858608 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.17810374895834, - "delta_E": 1.1595941624652095e-07 + "Etot": -442.1781037489738, + "delta_E": 1.159457851764706e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.17810376124834, - "delta_E": 6.311823483532735e-08 + "Etot": -442.1781037612554, + "delta_E": 6.311320777403201e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.17810376433647, - "delta_E": 1.229000477586875e-08 + "Etot": -442.17810376434005, + "delta_E": 1.228140076711347e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.359817282658283 + "Etot": -2.359817311703442 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.359842216060468 + "Etot": -2.3598422450846743 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.3598948822223482, - "delta_E": 2.493340236436464e-05 + "Etot": -2.359894911194037, + "delta_E": 2.493338117608671e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.3599187124285, - "delta_E": 5.2666161649909164e-05 + "Etot": -2.3599187413786917, + "delta_E": 5.266610936575212e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.359935947543248, - "delta_E": 2.3830206208930757e-05 + "Etot": -2.3599359764866366, + "delta_E": 2.3830184652082254e-05 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.35994434700002, - "delta_E": 1.723511466262357e-05 + "Etot": -2.3599443759352443, + "delta_E": 1.723510775947753e-05 }, { "iteration": 7, "eff iteration": 7, - "Etot": -2.3599497809264354, - "delta_E": 8.399456848805417e-06 + "Etot": -2.3599498098551295, + "delta_E": 8.399448849010677e-06 }, { "iteration": 8, "eff iteration": 8, - "Etot": -2.3599536774382344, - "delta_E": 5.433926393955508e-06 + "Etot": -2.3599537063636635, + "delta_E": 5.433919794427016e-06 }, { "iteration": 9, "eff iteration": 9, - "Etot": -2.359955447131945, - "delta_E": 3.8965119416497606e-06 + "Etot": -2.3599554760568293, + "delta_E": 3.8965085912826805e-06 }, { "iteration": 10, "eff iteration": 10, - "Etot": -2.359956276175463, - "delta_E": 1.7696936501709404e-06 + "Etot": -2.359956305099803, + "delta_E": 1.769693003661848e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -2.359956750933021, - "delta_E": 8.290434070215815e-07 + "Etot": -2.3599567798573617, + "delta_E": 8.290431336147122e-07 }, { "iteration": 12, "eff iteration": 12, - "Etot": -2.359957042882054, - "delta_E": 4.7475772909543797e-07 + "Etot": -2.3599570718061225, + "delta_E": 4.747573877144775e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -2.3599571505468875, - "delta_E": 2.919490151740568e-07 + "Etot": -2.3599571794706837, + "delta_E": 2.9194877348842293e-07 }, { "iteration": 14, "eff iteration": 14, - "Etot": -2.3599571908123886, - "delta_E": 1.0766473489861958e-07 + "Etot": -2.359957219736185, + "delta_E": 1.0766472432487174e-07 }, { "iteration": 15, "eff iteration": 15, - "Etot": -2.3599572075688866, - "delta_E": 4.026545285159576e-08 + "Etot": -2.3599572364929546, + "delta_E": 4.026547399908872e-08 }, { "iteration": 16, "eff iteration": 16, - "Etot": -2.359957215034874, - "delta_E": 1.675668921649469e-08 + "Etot": -2.359957243958942, + "delta_E": 1.6756686195423995e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -19.684708822917685, - 1.2096083016386719e-16, - 7.257315596028888, - 1.869101006328166, - -1.9320276430229804, - 3.859919921881755, - -1.3425862054856343, - 3.2934721507840248, + -19.684708857695405, + 9.381839998075553e-16, + 7.257315598891148, + 1.869101007310346, + -1.9320276436356403, + 3.8599199225722955, + -1.3425862060052933, + 3.293472150288609, 0.0, 0.0, - 7.257315596028888, - -1.869101006328166, - -18.60486602746498, - 3.0387720748483723e-16, - 1.151936064347905, - -1.6148154578126312, - 0.003912520047846382, - -3.22567385484507, + 7.257315598891148, + -1.869101007310346, + -18.604866061090632, + 2.8322535843246945e-16, + 1.1519360647034165, + -1.6148154588086314, + 0.003912520252497685, + -3.225673854326592, 0.0, 0.0, - -1.9320276430229804, - -3.859919921881755, - 1.151936064347905, - 1.6148154578126312, - -12.335051539124201, - 5.906060045958332e-16, - -0.47957572300332546, - -0.052859825990392, + -1.9320276436356403, + -3.8599199225722955, + 1.1519360647034165, + 1.6148154588086314, + -12.335051570947174, + -2.4192166032773437e-16, + -0.4795757235076147, + -0.05285982559523195, 0.0, 0.0, - -1.3425862054856343, - -3.2934721507840248, - 0.003912520047846382, - 3.22567385484507, - -0.47957572300332546, - 0.052859825990392, - -8.310753745329269, - 6.343067923227183e-16, + -1.3425862060052933, + -3.293472150288609, + 0.003912520252497685, + 3.225673854326592, + -0.4795757235076147, + 0.05285982559523195, + -8.310753778907928, + 1.97667698072661e-16, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.1799786092752067, - -1.7015533186110512e-16 + -1.1799786237360734, + 3.925098922536149e-17 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -19.684708822917557, - 1.6964018864444788e-15, - 7.2573155960289375, - 1.8691010063281104, - -1.932027643023042, - 3.8599199218816245, - -1.3425862054855966, - 3.293472150784014, + -19.684708857695433, + 5.428486036622332e-16, + 7.257315598891153, + 1.869101007310341, + -1.9320276436356263, + 3.859919922572301, + -1.3425862060052982, + 3.2934721502886144, 0.0, 0.0, - 7.2573155960289375, - -1.8691010063281104, - -18.604866027465174, - 8.821289809511291e-16, - 1.151936064347906, - -1.6148154578125715, - 0.003912520047859166, - -3.2256738548451134, + 7.257315598891153, + -1.869101007310341, + -18.604866061090597, + -2.1241901882435215e-16, + 1.1519360647034076, + -1.6148154588086587, + 0.003912520252501878, + -3.225673854326592, 0.0, 0.0, - -1.932027643023042, - -3.8599199218816245, - 1.151936064347906, - 1.6148154578125715, - -12.335051539124121, - 7.636574361641097e-16, - -0.47957572300330287, - -0.05285982599036179, + -1.9320276436356263, + -3.859919922572301, + 1.1519360647034076, + 1.6148154588086587, + -12.335051570947183, + 1.0974982639258193e-15, + -0.4795757235076196, + -0.05285982559523487, 0.0, 0.0, - -1.3425862054855966, - -3.293472150784014, - 0.003912520047859166, - 3.2256738548451134, - -0.47957572300330287, - 0.05285982599036179, - -8.310753745329277, - 1.7406558486995524e-16, + -1.3425862060052982, + -3.2934721502886144, + 0.003912520252501878, + 3.225673854326592, + -0.4795757235076196, + 0.05285982559523487, + -8.310753778907928, + -1.8586664147130814e-16, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.1799786092758016, - -1.853787422577253e-17 + -1.179978623738891, + 2.334719368539214e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json index f74ecdf2a..d558ff402 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -256,44 +256,44 @@ ], "complex128", [ - 81.56494403631473, - 1.5562643393034132e-16, - 9.875447627928825, - -0.8817158871088325, + 81.56494403631474, + 8.703279243497762e-17, + 9.875447627928823, + -0.8817158871088339, 6.443802060800044, - -0.010684026903132754, + -0.010684026903132493, 5.240397634754368, 0.4493094939828401, 0.0, 0.0, - 9.875447627928825, - 0.8817158871088325, + 9.875447627928823, + 0.8817158871088339, 66.0059290702247, - 1.71115320719617e-16, - 3.406715978229053, - 0.020129517353297825, - 2.335125483022095, - -0.6458595921830697, + 1.0325924526183786e-17, + 3.406715978229056, + 0.02012951735329847, + 2.3351254830220958, + -0.6458595921830691, 0.0, 0.0, 6.443802060800044, - 0.010684026903132754, - 3.406715978229053, - -0.020129517353297825, + 0.010684026903132493, + 3.406715978229056, + -0.02012951735329847, 62.9266247146883, - -3.333798489882193e-16, - 1.740978819753313, - 0.34863546088589287, + -1.2981162261488187e-16, + 1.740978819753315, + 0.3486354608858931, 0.0, 0.0, 5.240397634754368, -0.4493094939828401, - 2.335125483022095, - 0.6458595921830697, - 1.740978819753313, - -0.34863546088589287, + 2.3351254830220958, + 0.6458595921830691, + 1.740978819753315, + -0.3486354608858931, 62.379649897497174, - 1.224359622390363e-16, + 1.7996611317063169e-16, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 62.236522798493354, - 6.638094338261005e-18 + 4.720422640541159e-17 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 81.144321019047, - -2.7142430183111665e-16, + -3.776338112432928e-16, 10.573955998291414, -0.3996085618208752, 6.60027920094771, - 0.29442921516792997, + 0.2944292151679302, 4.804749320423294, - 0.38989265396760625, + 0.38989265396760564, 0.0, 0.0, 10.573955998291414, 0.3996085618208752, - 65.56240569337918, - -1.1801056601352897e-16, + 65.5624056933792, + 1.1211003771285252e-16, 4.456154069627946, - 0.169876408970299, - 2.6203076565565344, - -0.7112096328735094, + 0.16987640897029962, + 2.620307656556536, + -0.7112096328735088, 0.0, 0.0, 6.60027920094771, - -0.29442921516792997, + -0.2944292151679302, 4.456154069627946, - -0.169876408970299, - 63.54706748201755, - 2.0061796222299925e-16, - 1.7045872784359652, - -0.00961401830902803, + -0.16987640897029962, + 63.54706748201753, + 3.304295848378811e-16, + 1.7045872784359664, + -0.009614018309028171, 0.0, 0.0, 4.804749320423294, - -0.38989265396760625, - 2.6203076565565344, - 0.7112096328735094, - 1.7045872784359652, - 0.00961401830902803, + -0.38989265396760564, + 2.620307656556536, + 0.7112096328735088, + 1.7045872784359664, + 0.009614018309028171, 61.41063627249997, - 1.4161267921623475e-16, + -2.3602113202705794e-17, 0.0, 0.0, 0.0, @@ -366,7 +366,7 @@ 0.0, 0.0, 62.177156990892954, - -1.1801056601352897e-17 + 2.2422007542570505e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json index 22c87b6cb..7f674d281 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -212,20 +212,20 @@ { "iteration": 7, "eff iteration": 7, - "Etot": -414.750389653909, + "Etot": -414.7503896539087, "delta_E": 65.21492015628917 }, { "iteration": 8, "eff iteration": 8, "Etot": -430.1796251297919, - "delta_E": 25.424334836942755 + "delta_E": 25.42433483694248 }, { "iteration": 9, "eff iteration": 9, "Etot": -437.0192793154104, - "delta_E": 15.429235475882871 + "delta_E": 15.429235475883143 }, { "iteration": 10, @@ -248,134 +248,134 @@ { "iteration": 13, "eff iteration": 13, - "Etot": -442.00481477245245, - "delta_E": 0.45271031157537056 + "Etot": -442.00481477245273, + "delta_E": 0.4527103115755611 }, { "iteration": 14, "eff iteration": 14, "Etot": -442.0775563269509, - "delta_E": 0.1821112513381017 + "delta_E": 0.18211125133819966 }, { "iteration": 15, "eff iteration": 15, "Etot": -442.10700872122646, - "delta_E": 0.07274155449847768 + "delta_E": 0.07274155449809128 }, { "iteration": 16, "eff iteration": 16, "Etot": -442.1189215076166, - "delta_E": 0.029452394275448518 + "delta_E": 0.02945239427573968 }, { "iteration": 17, "eff iteration": 17, - "Etot": -442.1232581377293, - "delta_E": 0.011912786390046802 + "Etot": -442.12325813772964, + "delta_E": 0.011912786390143402 }, { "iteration": 18, "eff iteration": 18, "Etot": -442.12483352980786, - "delta_E": 0.004336630112796771 + "delta_E": 0.004336630112989972 }, { "iteration": 19, "eff iteration": 19, - "Etot": -442.1254003122736, - "delta_E": 0.0015753920784199623 + "Etot": -442.12540031227394, + "delta_E": 0.0015753920780332883 }, { "iteration": 20, "eff iteration": 20, "Etot": -442.125599329509, - "delta_E": 0.0005667824658841873 + "delta_E": 0.0005667824661742062 }, { "iteration": 21, "eff iteration": 21, - "Etot": -442.1256638691109, - "delta_E": 0.00019901723545624826 + "Etot": -442.1256638691106, + "delta_E": 0.0001990172351662239 }, { "iteration": 22, "eff iteration": 22, - "Etot": -442.12569199877714, - "delta_E": 6.453960180718143e-05 + "Etot": -442.1256919987774, + "delta_E": 6.453960151715977e-05 }, { "iteration": 23, "eff iteration": 23, "Etot": -442.1257022806954, - "delta_E": 2.8129666159477828e-05 + "delta_E": 2.8129666836197732e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -442.12570569267723, - "delta_E": 1.0281918362703926e-05 + "Etot": -442.1257056926775, + "delta_E": 1.0281917976007031e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -442.1257065540198, - "delta_E": 3.4119818334873215e-06 + "Etot": -442.1257065540201, + "delta_E": 3.411982220184216e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -442.1257070272511, - "delta_E": 8.613426761355269e-07 + "Etot": -442.1257070272508, + "delta_E": 8.613423861127608e-07 }, { "iteration": 27, "eff iteration": 27, - "Etot": -442.1257071957946, - "delta_E": 4.7323121238758074e-07 + "Etot": -442.1257071957938, + "delta_E": 4.732309223648147e-07 }, { "iteration": 28, "eff iteration": 28, "Etot": -442.12570733606765, - "delta_E": 1.685435408118641e-07 + "delta_E": 1.6854286409207578e-07 }, { "iteration": 29, "eff iteration": 34, - "Etot": -442.12570734257093, - "delta_E": 1.402729915496084e-07 + "Etot": -442.12570734257145, + "delta_E": 1.4027376494365574e-07 }, { "iteration": 30, "eff iteration": 40, - "Etot": -442.1257073479092, - "delta_E": 6.503277179478101e-09 + "Etot": -442.1257073479095, + "delta_E": 6.503857225012095e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 128.99158324696157 + "Etot": 128.99158324696182 }, { "iteration": 2, "eff iteration": 2, - "Etot": 53.502418348499305 + "Etot": 53.50241834849903 }, { "iteration": 3, "eff iteration": 3, - "Etot": 30.785545402900652, + "Etot": 30.785545402900105, "delta_E": 75.489164898462 }, { "iteration": 4, "eff iteration": 4, - "Etot": 20.74734870165118, - "delta_E": 22.71687294559865 + "Etot": 20.747348701650633, + "delta_E": 22.71687294559892 }, { "iteration": 5, @@ -386,290 +386,290 @@ { "iteration": 6, "eff iteration": 6, - "Etot": 11.381161662522183, - "delta_E": 5.8521126049373535 + "Etot": 11.381161662522729, + "delta_E": 5.852112604937081 }, { "iteration": 7, "eff 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1.0164098166426377e-06 + "Etot": -2.287371022114897, + "delta_E": 1.0164097894529957e-06 }, { "iteration": 49, "eff iteration": 49, - "Etot": -2.287371260388659, - "delta_E": 5.91562126673708e-07 + "Etot": -2.2873712603976384, + "delta_E": 5.915621085473071e-07 }, { "iteration": 50, "eff iteration": 50, - "Etot": -2.2873714519902713, - "delta_E": 2.382827537329592e-07 + "Etot": -2.287371451999251, + "delta_E": 2.3828278092259304e-07 }, { "iteration": 51, "eff iteration": 51, - "Etot": -2.2873715794560123, - "delta_E": 1.916016045353895e-07 + "Etot": -2.2873715794649923, + "delta_E": 1.9160158943003737e-07 }, { "iteration": 52, "eff iteration": 52, - "Etot": -2.2873716479563173, - "delta_E": 1.2746575835836877e-07 + "Etot": -2.2873716479652972, + "delta_E": 1.274657795058617e-07 }, { "iteration": 53, "eff iteration": 53, - "Etot": -2.2873716881189594, - "delta_E": 6.850020242854509e-08 + "Etot": -2.287371688127667, + "delta_E": 6.85002417024633e-08 } ] }, @@ -683,44 +683,44 @@ ], "complex128", [ - -24.626449804405716, - 4.316605234963615e-16, - 4.284702712038292, - 4.176982287681318, - 2.793150134778395, - -2.9674957483424333, - -0.5953876794964219, - 3.752122349149384, + -24.62644980440812, + -1.103398792226496e-15, + 4.284702712040314, + 4.1769822876815, + 2.793150134779834, + -2.9674957483418454, + -0.5953876794971964, + 3.752122349149675, 0.0, 0.0, - 4.284702712038292, - -4.176982287681318, - -11.977086643099875, - 2.987142452217451e-16, - 0.7177273504642815, - 2.8196687031530328, - -0.5338906026626765, - -0.33880804112059804, + 4.284702712040314, + -4.1769822876815, + -11.977086643104839, + -2.979766791841605e-16, + 0.7177273504620029, + 2.81966870315321, + -0.5338906026613456, + -0.33880804112140156, 0.0, 0.0, - 2.793150134778395, - 2.9674957483424333, - 0.7177273504642815, - -2.8196687031530328, - -9.777670073926316, - -3.1272799993585187e-16, - 0.2528504392440959, - 1.5259798513954423, + 2.793150134779834, + 2.9674957483418454, + 0.7177273504620029, + -2.81966870315321, + -9.777670073931096, + 1.2000199431500728e-15, + 0.25285043924397865, + 1.5259798513950165, 0.0, 0.0, - -0.5953876794964219, - -3.752122349149384, - -0.5338906026626765, - 0.33880804112059804, - 0.2528504392440959, - -1.5259798513954423, - -12.56956364319426, - -3.982856602956603e-16, + -0.5953876794971964, + -3.752122349149675, + -0.5338906026613456, + 0.33880804112140156, + 0.25285043924397865, + -1.5259798513950165, + -12.569563643198418, + -7.213395847576957e-16, 0.0, 0.0, 0.0, @@ -731,8 +731,8 @@ 0.0, 0.0, 0.0, - -1.143685853075152, - 1.7051019604449424e-16 + -1.143685853079631, + 1.6476821923212177e-16 ] ] } @@ -768,5 +768,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json index 574275db7..7a0862d62 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1258286085306 + "Etot": -442.12582860853115 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.125828759477 + "Etot": -442.12582875947754 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.1258288442162, - "delta_E": 1.5094631274777006e-07 + "Etot": -442.1258288442168, + "delta_E": 1.5094650609628257e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.12582887402357, - "delta_E": 8.473943211777717e-08 + "Etot": -442.125828874023, + "delta_E": 8.473914209500842e-08 }, { "iteration": 5, "eff iteration": 5, "Etot": -442.12582888150587, - "delta_E": 2.9807186556261085e-08 + "delta_E": 2.980631648796023e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.30187084581992 + "Etot": -2.3018708545017117 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.3018894383059787 + "Etot": -2.301889446976614 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.3019314072902692, - "delta_E": 1.8592485846639285e-05 + "Etot": -2.3019314159380473, + "delta_E": 1.8592474889216646e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.301949497312683, - "delta_E": 4.196898426953775e-05 + "Etot": -2.3019495059509367, + "delta_E": 4.196896140607587e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.30196329428078, - "delta_E": 1.8090022511484292e-05 + "Etot": -2.301963302917129, + "delta_E": 1.8090013118976098e-05 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.3019700421725404, - "delta_E": 1.3796968127632638e-05 + "Etot": -2.30197005080508, + "delta_E": 1.3796966139768394e-05 }, { "iteration": 7, "eff iteration": 7, - "Etot": -2.3019750035656563, - "delta_E": 6.747891646818412e-06 + "Etot": -2.30197501219357, + "delta_E": 6.747887930901764e-06 }, { "iteration": 8, "eff iteration": 8, - "Etot": -2.3019788253887374, - "delta_E": 4.961393198393937e-06 + "Etot": -2.3019788340139296, + "delta_E": 4.961388406976185e-06 }, { "iteration": 9, "eff iteration": 9, - "Etot": -2.3019806317598555, - "delta_E": 3.821822981158978e-06 + "Etot": -2.301980640385048, + "delta_E": 3.821820515965426e-06 }, { "iteration": 10, "eff iteration": 10, - "Etot": -2.3019816614470567, - "delta_E": 1.8063713431511324e-06 + "Etot": -2.301981670071705, + "delta_E": 1.806370908116997e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -2.301982254102018, - "delta_E": 1.0296870921492741e-06 + "Etot": -2.3019822627263933, + "delta_E": 1.02968676285259e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -2.3019825984106506, - "delta_E": 5.926549445441943e-07 + "Etot": -2.301982607034755, + "delta_E": 5.926545608682262e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -2.30198279474269, - "delta_E": 3.4430865758611e-07 + "Etot": -2.301982803366522, + "delta_E": 3.443083645422817e-07 }, { "iteration": 14, "eff iteration": 14, - "Etot": -2.301982888670129, - "delta_E": 1.9633202691925153e-07 + "Etot": -2.30198289729396, + "delta_E": 1.9633196347677262e-07 }, { "iteration": 15, "eff iteration": 15, - "Etot": -2.301982923180422, - "delta_E": 9.392745609383557e-08 + "Etot": -2.301982931804254, + "delta_E": 9.392742286206091e-08 }, { "iteration": 16, "eff iteration": 16, - "Etot": -2.301982938370633, - "delta_E": 3.451033169467031e-08 + "Etot": -2.301982946994465, + "delta_E": 3.451032565252946e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -24.626686788909335, - 2.870975801297886e-16, - 4.284703294429434, - 4.176984755398429, - 2.793147123936734, - -2.9674957529763795, - -0.5953866518958628, - 3.752123647118135, + -24.626686806002017, + 4.130369810473513e-16, + 4.284703294537405, + 4.176984756237685, + 2.7931471244724606, + -2.9674957533996906, + -0.595386652337105, + 3.7521236476724753, 0.0, 0.0, - 4.284703294429434, - -4.176984755398429, - -11.97732821089003, - -4.477025848138256e-16, - 0.7177176326910815, - 2.8196582600107707, - -0.5338880447359247, - -0.33881384040993423, + 4.284703294537405, + -4.176984756237685, + -11.97732822570114, + 1.357121509155583e-16, + 0.7177176323550225, + 2.8196582597501942, + -0.5338880447289016, + -0.3388138407967786, 0.0, 0.0, - 2.793147123936734, - 2.9674957529763795, - 0.7177176326910815, - -2.8196582600107707, - -9.777920727134466, - 1.209608301638672e-15, - 0.25285308934788925, - 1.525967254892431, + 2.7931471244724606, + 2.9674957533996906, + 0.7177176323550225, + -2.8196582597501942, + -9.777920742391233, + 1.2538622638937453e-17, + 0.2528530896427386, + 1.5259672542415517, 0.0, 0.0, - -0.5953866518958628, - -3.752123647118135, - -0.5338880447359247, - 0.33881384040993423, - 0.25285308934788925, - -1.525967254892431, - -12.569796208552818, - 1.026691924317702e-15, + -0.595386652337105, + -3.7521236476724753, + -0.5338880447289016, + 0.3388138407967786, + 0.2528530896427386, + -1.5259672542415517, + -12.569796222879376, + 5.118708300836818e-16, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.1509914730223563, - 3.2861519556941413e-16 + -1.1509914773342989, + 2.6151730414514324e-17 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -24.62668678890933, - 5.994567970468479e-16, - 4.28470329442944, - 4.176984755398423, - 2.793147123936734, - -2.9674957529763795, - -0.5953866518958604, - 3.7521236471181383, + -24.626686806002013, + 1.3925246789596419e-15, + 4.284703294537401, + 4.17698475623768, + 2.793147124472458, + -2.9674957533996906, + -0.5953866523371039, + 3.7521236476724753, 0.0, 0.0, - 4.28470329442944, - -4.176984755398423, - -11.97732821089003, - -2.876507546579769e-17, - 0.7177176326910812, - 2.8196582600107676, - -0.5338880447359252, - -0.3388138404099351, + 4.284703294537401, + -4.17698475623768, + -11.977328225701136, + -3.80584075393631e-16, + 0.7177176323550201, + 2.8196582597501916, + -0.5338880447289024, + -0.33881384079677807, 0.0, 0.0, - 2.793147123936734, - 2.9674957529763795, - 0.7177176326910812, - -2.8196582600107676, - -9.777920727134466, - 1.7583574336015816e-15, - 0.252853089347888, - 1.525967254892432, + 2.793147124472458, + 2.9674957533996906, + 0.7177176323550201, + -2.8196582597501916, + -9.77792074239123, + 1.0700239290257947e-15, + 0.2528530896427372, + 1.5259672542415514, 0.0, 0.0, - -0.5953866518958604, - -3.7521236471181383, - -0.5338880447359252, - 0.3388138404099351, - 0.252853089347888, - -1.525967254892432, - -12.569796208552818, - 4.425396225507337e-16, + -0.5953866523371039, + -3.7521236476724753, + -0.5338880447289024, + 0.33881384079677807, + 0.2528530896427372, + -1.5259672542415514, + -12.569796222879377, + 5.826771696917992e-16, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.1509914730223811, - -1.2435618755208098e-16 + -1.150991477334307, + 2.4776871914225722e-17 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json index ad7e9e9a4..0a2335610 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,7 +235,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 623.2612272923473 + "Etot": 623.261227292347 } ], "empty": [ @@ -256,44 +256,44 @@ ], "complex128", [ - 81.21081096638675, - -1.475132075169112e-16, + 81.21081096638673, + -1.5341373581758765e-16, 9.657786896753802, - 0.06863352420339451, + 0.06863352420339416, 6.515518621525063, - 0.16430982564703506, + 0.16430982564703434, 4.621504544041906, -0.5216105008147776, 0.0, 0.0, 9.657786896753802, - -0.06863352420339451, + -0.06863352420339416, 66.63405616072643, - -1.71115320719617e-16, + -4.720422640541159e-17, 2.8087298671646015, - 0.28121170759758074, + 0.28121170759757996, 2.8116852257320635, - 0.0009290649654835009, + 0.0009290649654842563, 0.0, 0.0, 6.515518621525063, - -0.16430982564703506, + -0.16430982564703434, 2.8087298671646015, - -0.28121170759758074, + -0.28121170759757996, 63.59717030335804, - 1.327618867652201e-17, - 1.8623856423314062, - -0.03512468339324145, + 2.8322535843246945e-16, + 1.8623856423314058, + -0.035124683393241644, 0.0, 0.0, 4.621504544041906, 0.5216105008147776, 2.8116852257320635, - -0.0009290649654835009, - 1.8623856423314062, - 0.03512468339324145, - 62.771491482223745, - 1.2981162261488187e-16, + -0.0009290649654842563, + 1.8623856423314058, + 0.035124683393241644, + 62.77149148222371, + 1.327618867652201e-17, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 62.180380456335804, - -7.670686790879384e-17 + -4.425396225507337e-18 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 80.81194069481641, - -2.5962324522976375e-16, + -1.8291637732096988e-16, 9.242133238634286, - 0.11244340579480651, + 0.1124434057948064, 6.507080499492036, - 0.43466035876882336, + 0.43466035876882303, 5.046502989484244, -0.15175160006047422, 0.0, 0.0, 9.242133238634286, - -0.11244340579480651, + -0.1124434057948064, 66.37599797359418, - -1.4161267921623475e-16, + -1.2391109431420542e-16, 3.478514806257423, - 0.4883122273258703, - 2.5334028316125745, - -0.7299064438225508, + 0.4883122273258695, + 2.533402831612574, + -0.7299064438225513, 0.0, 0.0, 6.507080499492036, - -0.43466035876882336, + -0.43466035876882303, 3.478514806257423, - -0.4883122273258703, + -0.4883122273258695, 63.11542328526799, - -8.850792451014671e-17, - 1.6805623326316637, - 0.2556923309664724, + -1.9029203769681546e-16, + 1.6805623326316654, + 0.25569233096647204, 0.0, 0.0, 5.046502989484244, 0.15175160006047422, - 2.5334028316125745, - 0.7299064438225508, - 1.6805623326316637, - -0.2556923309664724, + 2.533402831612574, + 0.7299064438225513, + 1.6805623326316654, + -0.25569233096647204, 62.712332889328614, - -1.3866241506589654e-16, + -1.71115320719617e-16, 0.0, 0.0, 0.0, @@ -365,8 +365,8 @@ 0.0, 0.0, 0.0, - 62.90308656687306, - -2.065184905236757e-17 + 62.90308656687303, + 5.9005283006764484e-18 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json index c2116faea..0476276fc 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -178,7 +178,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 629.2617995181607 + "Etot": 629.2617995181611 }, { "iteration": 2, @@ -188,7 +188,7 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -17.21814137245585, + "Etot": -17.218141372456124, "delta_E": 355.57294570778 }, { @@ -200,7 +200,7 @@ { "iteration": 5, "eff iteration": 5, - "Etot": -346.049881832621, + "Etot": -346.0498818326213, "delta_E": 177.7436836269833 }, { @@ -231,13 +231,13 @@ "iteration": 10, "eff iteration": 10, "Etot": -441.68102818276606, - "delta_E": 2.436011644745019 + "delta_E": 2.43601164474491 }, { "iteration": 11, "eff iteration": 11, "Etot": -441.9582626942501, - "delta_E": 0.9489575054427057 + "delta_E": 0.9489575054428145 }, { "iteration": 12, @@ -260,410 +260,410 @@ { "iteration": 15, "eff iteration": 15, - "Etot": -442.11263405226816, + "Etot": -442.11263405226845, "delta_E": 0.013417936059180824 }, { "iteration": 16, "eff iteration": 16, "Etot": -442.1144392667439, - "delta_E": 0.00480776032485396 + "delta_E": 0.004807760325240633 }, { "iteration": 17, "eff iteration": 17, - "Etot": -442.1151220859485, - "delta_E": 0.001805214475734403 + "Etot": -442.1151220859482, + "delta_E": 0.0018052144753477018 }, { "iteration": 18, "eff iteration": 18, - "Etot": -442.11537158157165, - "delta_E": 0.0006828192046172603 + "Etot": -442.11537158157137, + "delta_E": 0.0006828192044238962 }, { "iteration": 19, "eff iteration": 19, - "Etot": -442.1154590567189, - "delta_E": 0.0002494956230394422 + "Etot": -442.11545905671863, + "delta_E": 0.0002494956231361161 }, { "iteration": 20, "eff iteration": 20, - "Etot": -442.115488868701, - "delta_E": 8.747514737042597e-05 + "Etot": -442.1154888687004, + "delta_E": 8.747514717707821e-05 }, { "iteration": 21, "eff iteration": 21, "Etot": -442.11549715652575, - "delta_E": 2.9811981986041838e-05 + "delta_E": 2.981198188936796e-05 }, { "iteration": 22, "eff iteration": 22, "Etot": -442.11550149018166, - "delta_E": 8.287824774654844e-06 + "delta_E": 8.287825161351737e-06 }, { "iteration": 23, "eff iteration": 23, - "Etot": -442.11550329045525, + "Etot": -442.11550329045497, "delta_E": 4.333656109038095e-06 }, { "iteration": 24, "eff iteration": 24, - "Etot": -442.1155039386756, - "delta_E": 1.800273402999304e-06 + "Etot": -442.1155039386759, + "delta_E": 1.8002731129765382e-06 }, { "iteration": 25, "eff iteration": 25, - "Etot": -442.1155041061108, - "delta_E": 6.482205091967855e-07 + "Etot": -442.11550410611045, + "delta_E": 6.482208958938159e-07 }, { "iteration": 26, "eff iteration": 26, - "Etot": -442.11550419383695, - "delta_E": 1.6743507379625763e-07 + "Etot": -442.11550419383616, + "delta_E": 1.6743478377349159e-07 }, { "iteration": 27, "eff iteration": 27, - "Etot": -442.11550424594185, - "delta_E": 8.77261832469566e-08 + "Etot": -442.1155042459424, + "delta_E": 8.772560320142178e-08 }, { "iteration": 28, "eff iteration": 28, - "Etot": -442.11550425952606, - "delta_E": 5.210481360569004e-08 + "Etot": -442.11550425952584, + "delta_E": 5.2106167045269445e-08 } ], "empty": [ { 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iteration": 54, - "Etot": -2.252387544578349, - "delta_E": 4.97112013300844e-08 + "Etot": -2.2523875474921438, + "delta_E": 4.971113486653237e-08 } ] }, @@ -677,44 +677,44 @@ ], "complex128", [ - -23.57087991508736, - -5.334446366830302e-16, - 3.6363514535476176, - 3.6805821464590944, - 3.2965981376509803, - 4.18035940509461, - -4.052875795106369, - 2.6690042184139506, + -23.570879917944325, + -2.1175520939052605e-15, + 3.6363514540634365, + 3.680582146385953, + 3.296598137742285, + 4.180359405464072, + -4.052875795300462, + 2.669004218357092, 0.0, 0.0, - 3.6363514535476176, - -3.6805821464590944, - -12.295008404040788, - -1.5343217496852726e-15, - -3.1309992408561196, - -0.43749700288650767, - 0.9085411656235728, - 0.1424767014345286, + 3.6363514540634365, + -3.680582146385953, + -12.295008407215272, + -8.083723771926734e-16, + -3.1309992411745773, + -0.43749700272735453, + 0.9085411658131447, + 0.14247670124417738, 0.0, 0.0, - 3.2965981376509803, - -4.18035940509461, - -3.1309992408561196, - 0.43749700288650767, - -11.107936702166128, - -1.269351150683021e-15, - -1.6941670372802433, - -0.8394139775726928, + 3.296598137742285, + -4.180359405464072, + -3.1309992411745773, + 0.43749700272735453, + -11.107936704773124, + -1.2184590940896865e-15, + -1.6941670371963578, + -0.839413977556078, 0.0, 0.0, - -4.052875795106369, - -2.6690042184139506, - 0.9085411656235728, - -0.1424767014345286, - -1.6941670372802433, - 0.8394139775726928, - -11.97963818968851, - -3.636200565291861e-16, + -4.052875795300462, + -2.669004218357092, + 0.9085411658131447, + -0.14247670124417738, + -1.6941670371963578, + 0.839413977556078, + -11.97963819245461, + -5.487491319629096e-16, 0.0, 0.0, 0.0, @@ -725,8 +725,8 @@ 0.0, 0.0, 0.0, - -1.1261937808362963, - -3.4792440455371504e-16 + -1.1261937822931862, + -1.45735518731363e-16 ] ] } @@ -762,5 +762,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json index 165e9cd8c..f5f4a01a6 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.11562021543506 + "Etot": -442.11562021543455 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.1156203370672 + "Etot": -442.11562033706673 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.11562040389646, - "delta_E": 1.2163206822121242e-07 + "Etot": -442.1156204038962, + "delta_E": 1.216319715469562e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -442.115620419007, - "delta_E": 6.682936616230544e-08 + "delta_E": 6.682955951081796e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.11562042295037, - "delta_E": 1.5110476185282532e-08 + "Etot": -442.11562042295066, + "delta_E": 1.5110862882305372e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.265534922545608 + "Etot": -2.2655349184785947 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.2655508184727795 + "Etot": -2.2655508144068546 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.265583607403656, - "delta_E": 1.5895927326055394e-05 + "Etot": -2.2655836033423573, + "delta_E": 1.5895928301861063e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.2655971151895744, - "delta_E": 3.278893092876279e-05 + "Etot": -2.2655971111315405, + "delta_E": 3.2788935457346607e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.265607158397336, - "delta_E": 1.3507785849597882e-05 + "Etot": -2.2656071543406626, + "delta_E": 1.3507789088185498e-05 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.2656119986290437, - "delta_E": 1.0043207813305367e-05 + "Etot": -2.265611994573731, + "delta_E": 1.0043209079134047e-05 }, { "iteration": 7, "eff iteration": 7, - "Etot": -2.2656158410187612, - "delta_E": 4.840231637733086e-06 + "Etot": -2.265615836963993, + "delta_E": 4.840233012320224e-06 }, { "iteration": 8, "eff iteration": 8, - "Etot": -2.26561912355929, - "delta_E": 3.842389740250465e-06 + "Etot": -2.2656191195056103, + "delta_E": 3.842390462286305e-06 }, { "iteration": 9, "eff iteration": 9, - "Etot": -2.2656206787334163, - "delta_E": 3.282540476292598e-06 + "Etot": -2.2656206746800085, + "delta_E": 3.2825414098033397e-06 }, { "iteration": 10, "eff iteration": 10, - "Etot": -2.2656215481319606, - "delta_E": 1.5551741867723745e-06 + "Etot": -2.2656215440785528, + "delta_E": 1.5551744949215686e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -2.2656220964173994, - "delta_E": 8.693984512291007e-07 + "Etot": -2.2656220923639916, + "delta_E": 8.693985720719175e-07 }, { "iteration": 12, "eff iteration": 12, - "Etot": -2.2656224441190203, - "delta_E": 5.482854157691204e-07 + "Etot": -2.265622440065884, + "delta_E": 5.482854520219763e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -2.265622640346024, - "delta_E": 3.4770178197011337e-07 + "Etot": -2.2656226362928877, + "delta_E": 3.477018514547358e-07 }, { "iteration": 14, "eff iteration": 14, - "Etot": -2.2656227552066355, - "delta_E": 1.9622686647656746e-07 + "Etot": -2.2656227511532276, + "delta_E": 1.9622689668727167e-07 }, { "iteration": 15, "eff iteration": 15, - "Etot": -2.265622813388656, - "delta_E": 1.1486054415078998e-07 + "Etot": -2.265622809335248, + "delta_E": 1.148605471718604e-07 }, { "iteration": 16, "eff iteration": 16, - "Etot": -2.2656228414882196, - "delta_E": 5.818207150895906e-08 + "Etot": -2.2656228374348113, + "delta_E": 5.818200504540704e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -23.5711013649647, - -3.017567051267815e-15, - 3.636354251409285, - 3.6805799301409077, - 3.296594090196024, - 4.180362556976325, - -4.052871829525827, - 2.669001385785318, + -23.571101360364604, + -2.3033265396218703e-15, + 3.6363542513640836, + 3.6805799300044564, + 3.2965940900626225, + 4.180362556888556, + -4.052871829477597, + 2.6690013857970047, 0.0, 0.0, - 3.636354251409285, - -3.6805799301409077, - -12.295229108919589, - -6.174349692129716e-16, - -3.1309918310304017, - -0.4374940675864962, - 0.9085365252760481, - 0.14247003414487078, + 3.6363542513640836, + -3.6805799300044564, + -12.295229105105529, + -5.015449055574982e-16, + -3.1309918310956655, + -0.4374940676419313, + 0.9085365253215166, + 0.1424700342045855, 0.0, 0.0, - 3.296594090196024, - -4.180362556976325, - -3.1309918310304017, - 0.4374940675864962, - -11.108166220391547, - -5.948470093119444e-16, - -1.6941547961639292, - -0.8394164688953181, + 3.2965940900626225, + -4.180362556888556, + -3.1309918310956655, + 0.4374940676419313, + -11.108166216456244, + -7.080633960811739e-16, + -1.6941547963163153, + -0.8394164688595218, 0.0, 0.0, - -4.052871829525827, - -2.669001385785318, - 0.9085365252760481, - -0.14247003414487078, - -1.6941547961639292, - 0.8394164688953181, - -11.979858572138955, - -6.638094338261005e-18, + -4.052871829477597, + -2.6690013857970047, + 0.9085365253215166, + -0.1424700342045855, + -1.6941547963163153, + 0.8394164688595218, + -11.979858568353851, + -6.918369432543136e-16, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.1328114268907257, - -2.2681005571270765e-16 + -1.1328114248640786, + -1.9139238817686734e-16 ] ] }, @@ -429,56 +429,56 @@ ], "complex128", [ - -23.5711013649647, - -2.508462093825075e-15, - 3.6363542514092786, - 3.680579930140911, - 3.296594090196024, - 4.180362556976325, - -4.052871829525825, - 2.6690013857853185, - 0.0, - 0.0, - 3.6363542514092786, - -3.680579930140911, - -12.29522910891959, - -8.239534597366471e-16, - -3.1309918310304017, - -0.4374940675864965, - 0.9085365252760471, - 0.14247003414486822, - 0.0, - 0.0, - 3.296594090196024, - -4.180362556976325, - -3.1309918310304017, - 0.4374940675864965, - -11.108166220391551, - -1.2892654336978038e-15, - -1.694154796163929, - -0.8394164688953186, - 0.0, - 0.0, - -4.052871829525825, - -2.6690013857853185, - 0.9085365252760471, - -0.14247003414486822, - -1.694154796163929, - 0.8394164688953186, - -11.979858572138959, + -23.571101360364626, + -2.224499169355021e-15, + 3.6363542513640814, + 3.6805799300044537, + 3.296594090062625, + 4.180362556888553, + -4.052871829477595, + 2.6690013857970043, + 0.0, + 0.0, + 3.6363542513640814, + -3.6805799300044537, + -12.295229105105534, -8.732781885001144e-16, + -3.1309918310956655, + -0.437494067641931, + 0.9085365253215154, + 0.14247003420458465, 0.0, 0.0, + 3.296594090062625, + -4.180362556888553, + -3.1309918310956655, + 0.437494067641931, + -11.10816621645625, + -7.139639243818503e-16, + -1.6941547963163146, + -0.839416468859522, 0.0, 0.0, + -4.052871829477595, + -2.6690013857970043, + 0.9085365253215154, + -0.14247003420458465, + -1.6941547963163146, + 0.839416468859522, + -11.979858568353851, + -4.071364527466749e-16, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, - -1.132811426890698, - -2.7719982227714125e-16 + 0.0, + 0.0, + 0.0, + 0.0, + -1.132811424864112, + -1.8078592610461922e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json index f96f8a35f..7ec93e4be 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_20d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -256,44 +256,44 @@ ], "complex128", [ - 80.30798598673717, - 3.304295848378811e-16, + 80.3079859867372, + 4.0344862255875207e-16, 8.976167031223747, - -0.14037774275013104, + -0.14037774275013054, 6.7869673581322685, - -0.35508197046315604, + -0.35508197046315715, 4.768815560953403, - 0.1256592752281707, + 0.12565927522817086, 0.0, 0.0, 8.976167031223747, - 0.14037774275013104, + 0.14037774275013054, 66.13381526017837, - 4.720422640541159e-17, + -1.4456294336657299e-16, 2.9251008519995962, - -0.28275451282425706, + -0.2827545128242568, 2.7342621620781657, - 0.08094196073929166, + 0.0809419607392915, 0.0, 0.0, 6.7869673581322685, - 0.35508197046315604, + 0.35508197046315715, 2.9251008519995962, - 0.28275451282425706, + 0.2827545128242568, 63.998944119766676, - -1.2981162261488187e-16, - 1.8219163117221242, - -0.1806128970869423, + -2.743745659814548e-16, + 1.8219163117221238, + -0.1806128970869424, 0.0, 0.0, 4.768815560953403, - -0.1256592752281707, + -0.12565927522817086, 2.7342621620781657, - -0.08094196073929166, - 1.8219163117221242, - 0.1806128970869423, + -0.0809419607392915, + 1.8219163117221238, + 0.1806128970869424, 62.55539606424793, - 4.720422640541159e-17, + -3.540316980405868e-17, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 62.406752329694804, - 1.106349056376834e-16 + 1.4751320751691122e-17 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 79.68994887276033, - 3.5993222634126323e-16, - 9.424066459560775, - 0.3681937939191114, - 6.189468160330771, - -0.1083126258661421, - 5.009559531186127, - 0.07414664817409995, + 3.4223064143923395e-16, + 9.424066459560777, + 0.36819379391911083, + 6.189468160330773, + -0.1083126258661417, + 5.009559531186125, + 0.07414664817409973, 0.0, 0.0, - 9.424066459560775, - -0.3681937939191114, + 9.424066459560777, + -0.36819379391911083, 66.47976076041753, - -5.310475470608804e-17, - 3.1025114361574175, - 0.27150556051268315, - 2.6037702943092915, - -0.10787236074232795, + -1.4161267921623475e-16, + 3.1025114361574153, + 0.2715055605126837, + 2.6037702943092893, + -0.1078723607423289, 0.0, 0.0, - 6.189468160330771, - 0.1083126258661421, - 3.1025114361574175, - -0.27150556051268315, - 63.99759561477736, - 9.73587169611614e-17, - 1.2335297665238056, - -0.043319785395199935, + 6.189468160330773, + 0.1083126258661417, + 3.1025114361574153, + -0.2715055605126837, + 63.997595614777424, + 7.080633960811739e-17, + 1.2335297665238063, + -0.04331978539519972, 0.0, 0.0, - 5.009559531186127, - -0.07414664817409995, - 2.6037702943092915, - 0.10787236074232795, - 1.2335297665238056, - 0.043319785395199935, - 62.28101861596714, - -8.55576603598085e-17, + 5.009559531186125, + -0.07414664817409973, + 2.6037702943092893, + 0.1078723607423289, + 1.2335297665238063, + 0.04331978539519972, + 62.28101861596711, + -1.947174339223228e-16, 0.0, 0.0, 0.0, @@ -366,7 +366,7 @@ 0.0, 0.0, 62.55631462042256, - -1.1211003771285252e-16 + -1.8881690562164635e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json index 6a750960c..ddca8063e 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -178,7 +178,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 875.0348840175902 + "Etot": 875.0348840175899 }, { "iteration": 2, @@ -188,7 +188,7 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -2.3557961651632007, + "Etot": -2.355796165163473, "delta_E": 543.4107885287639 }, { @@ -212,7 +212,7 @@ { "iteration": 7, "eff iteration": 7, - "Etot": -429.5857876115959, + "Etot": -429.5857876115962, "delta_E": 67.71180341199792 }, { @@ -224,56 +224,56 @@ { "iteration": 9, "eff iteration": 9, - "Etot": -450.9761588344341, + "Etot": 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"delta_E": 0.052034661144840504 }, { "iteration": 17, "eff iteration": 17, "Etot": -456.57115637280253, - "delta_E": 0.023092816293326913 + "delta_E": 0.023092816293423513 }, { "iteration": 18, @@ -290,398 +290,398 @@ { "iteration": 20, "eff iteration": 20, - "Etot": -456.5790796066169, - "delta_E": 0.0021711861489132275 + "Etot": -456.57907960661663, + "delta_E": 0.0021711861488165453 }, { "iteration": 21, "eff iteration": 21, "Etot": -456.57962453749076, - "delta_E": 0.00097174069778116 + "delta_E": 0.000971740697684478 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.5797920186205, - "delta_E": 0.0005449308740322251 + "Etot": -456.5797920186199, + "delta_E": 0.0005449308741289072 }, { "iteration": 23, "eff iteration": 23, "Etot": -456.57984942597, - "delta_E": 0.00016748112960501105 + "delta_E": 0.00016748112912163892 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.57987759041004, - "delta_E": 5.740734944928281e-05 + "Etot": -456.5798775904097, + "delta_E": 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+ -5.189662990720789, + -10.727059572246743, + -3.6159174992582854e-16, + 1.4558925951135682, + -2.470242442513818, + -0.8691847409172595, + 1.529756420130441, 0.0, 0.0, - -3.0435729738997233, - 4.990046220572159, - 1.45589259641488, - 2.4702424386899775, - -15.703523889913585, - 4.956443772568216e-16, - 1.0852323459551776, - -0.9158941153645678, + -3.0435729790198773, + 4.990046216768548, + 1.4558925951135682, + 2.470242442513818, + -15.703523880647394, + -1.7744225438577201e-16, + 1.0852323459545001, + -0.915894111388322, 0.0, 0.0, - 4.6760694671326934, - -2.1967800703474993, - -0.8691847394953471, - -1.5297564207201035, - 1.0852323459551776, - 0.9158941153645678, - -13.111364823374155, - -7.257649809832032e-16, + 4.6760694642987595, + -2.196780070749207, + -0.8691847409172595, + -1.529756420130441, + 1.0852323459545001, + 0.915894111388322, + -13.111364810058303, + -5.059703017830055e-16, 0.0, 0.0, 0.0, @@ -743,8 +743,8 @@ 0.0, 0.0, 0.0, - -1.0675172935365853, - 1.886127064305768e-16 + -1.0675172925770187, + 1.802760133539039e-17 ] ] } @@ -780,5 +780,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json index 980790ac0..f249544ce 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { 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1.6406528416072623e-07 }, { "iteration": 15, "eff iteration": 15, - "Etot": -2.15143717189792, - "delta_E": 6.445109337211107e-08 + "Etot": -2.1514371612509215, + "delta_E": 6.445097252929142e-08 }, { "iteration": 16, "eff iteration": 16, - "Etot": -2.151437184617065, - "delta_E": 2.6108961242417398e-08 + "Etot": -2.1514371739700664, + "delta_E": 2.610892498957151e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -17.090832535664497, - -1.4987341883718181e-15, - -0.15232376205524029, - 5.189646504159372, - -3.043566004835808, - -4.990051336258852, - 4.676067910513518, - 2.1967784300353546, + -17.09083255256424, + -2.6456493768158024e-15, + -0.15232376275342496, + 5.189646503962385, + -3.043566005125239, + -4.9900513372062765, + 4.676067911420307, + 2.1967784298248785, 0.0, 0.0, - -0.15232376205524029, - -5.189646504159372, - -10.727315560057468, - -7.228147168328649e-17, - 1.455899818575649, - -2.470232414134966, - -0.8691835697094925, - 1.5297612128940241, + -0.15232376275342496, + -5.189646503962385, + -10.72731557504842, + -7.191268866449421e-18, + 1.4558998195085329, + -2.470232414282051, + -0.8691835697731025, + 1.529761213946736, 0.0, 0.0, - -3.043566004835808, - 4.990051336258852, - 1.455899818575649, - 2.470232414134966, - -15.703764659674631, - 6.357819243978873e-16, - 1.085240557365636, - -0.9159042385704631, + -3.043566005125239, + 4.9900513372062765, + 1.4558998195085329, + 2.470232414282051, + -15.703764673551067, + -1.4130497588492994e-15, + 1.0852405576019608, + -0.9159042395671435, 0.0, 0.0, - 4.676067910513518, - -2.1967784300353546, - -0.8691835697094925, - -1.5297612128940241, - 1.085240557365636, - 0.9159042385704631, - -13.111614635264347, - -1.1624040752332602e-15, + 4.676067911420307, + -2.1967784298248785, + -0.8691835697731025, + -1.529761213946736, + 1.0852405576019608, + 0.9159042395671435, + -13.111614649283577, + -1.385149018583796e-15, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.0757185953399182, - 3.882415338043746e-18 + -1.075718590016446, + 2.1118334023732188e-17 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -17.090832535664497, - -2.1802452070999477e-15, - -0.1523237620552388, - 5.189646504159372, - -3.0435660048358106, - -4.99005133625886, - 4.676067910513504, - 2.1967784300353532, + -17.090832552564226, + -2.1654938863482565e-15, + -0.15232376275342802, + 5.189646503962388, + -3.043566005125239, + -4.990051337206271, + 4.676067911420307, + 2.1967784298248754, 0.0, 0.0, - -0.1523237620552388, - -5.189646504159372, - -10.727315560057479, - -2.463470565532417e-16, - 1.4558998185756538, - -2.4702324141349705, - -0.8691835697094906, - 1.5297612128940237, + -0.15232376275342802, + -5.189646503962388, + -10.727315575048406, + -1.1310575186359168e-15, + 1.4558998195085344, + -2.4702324142820484, + -0.869183569773102, + 1.5297612139467287, 0.0, 0.0, - -3.0435660048358106, - 4.99005133625886, - 1.4558998185756538, - 2.4702324141349705, - -15.703764659674674, - 4.21887773498366e-16, - 1.0852405573656376, - -0.915904238570458, + -3.043566005125239, + 4.990051337206271, + 1.4558998195085344, + 2.4702324142820484, + -15.703764673551088, + 3.9164756595739927e-16, + 1.0852405576019621, + -0.9159042395671417, 0.0, 0.0, - 4.676067910513504, - -2.1967784300353532, - -0.8691835697094906, - -1.5297612128940237, - 1.0852405573656376, - 0.915904238570458, - -13.111614635264354, - -1.604943697783994e-15, + 4.676067911420307, + -2.1967784298248754, + -0.869183569773102, + -1.5297612139467287, + 1.0852405576019621, + 0.9159042395671417, + -13.111614649283606, + -2.4295425278035276e-15, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.075718595339957, - 1.280768495350957e-16 + -1.0757185900163333, + 4.428313300536507e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json index fd62155a9..3d0726258 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,7 +235,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 874.7648159169679 + "Etot": 874.7648159169674 } ], "empty": [ @@ -256,44 +256,44 @@ ], "complex128", [ - 117.29396245077892, - 5.192464904595275e-16, - 11.627490086851608, - 0.06704400203716526, - 8.275950400555876, - -0.32237147669834537, - 6.140712418887741, - 0.02817688008703923, - 0.0, - 0.0, - 11.627490086851608, - -0.06704400203716526, - 98.38671814707178, - 2.5962324522976375e-16, + 117.29396245077885, + 7.051131319308356e-16, + 11.627490086851607, + 0.0670440020371646, + 8.275950400555871, + -0.3223714766983448, + 6.140712418887736, + 0.028176880087040182, + 0.0, + 0.0, + 11.627490086851607, + -0.0670440020371646, + 98.38671814707182, + 6.048041508193359e-17, 4.4355188058971855, - -0.05908603065675565, + -0.05908603065675563, 3.2113045755388194, - 0.456030410783332, + 0.45603041078333173, 0.0, 0.0, - 8.275950400555876, - 0.32237147669834537, + 8.275950400555871, + 0.3223714766983448, 4.4355188058971855, - 0.05908603065675565, - 95.66222364540513, - -2.065184905236757e-16, - 2.123812413429918, - 1.0758224523541424, + 0.05908603065675563, + 95.6622236454051, + -1.0325924526183787e-16, + 2.123812413429917, + 1.0758224523541415, 0.0, 0.0, - 6.140712418887741, - -0.02817688008703923, + 6.140712418887736, + -0.028176880087040182, 3.2113045755388194, - -0.456030410783332, - 2.123812413429918, - -1.0758224523541424, - 95.3509160315744, - 1.0620950941217607e-16, + -0.45603041078333173, + 2.123812413429917, + -1.0758224523541415, + 95.35091603157437, + 1.5341373581758765e-16, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 95.61842101941599, - 1.5341373581758765e-16 + -1.2096083016386719e-16 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 116.33250377336884, - 4.012359244459985e-16, + 5.723512451656156e-16, 12.160255664514722, - 0.04484627971233084, - 7.3235654677629975, - 0.44739085342712015, + 0.04484627971233114, + 7.323565467762993, + 0.44739085342711965, 6.452111447383748, - 0.17593561953931036, + 0.17593561953931053, 0.0, 0.0, 12.160255664514722, - -0.04484627971233084, + -0.04484627971233114, 100.12445666144265, - 2.1241901882435215e-16, - 3.959901998826436, - -0.24942377737245072, - 2.703253306236027, - -0.283337980526842, + 2.2422007542570505e-16, + 3.959901998826433, + -0.2494237773724514, + 2.703253306236025, + -0.2833379805268423, 0.0, 0.0, - 7.3235654677629975, - -0.44739085342712015, - 3.959901998826436, - 0.24942377737245072, - 95.97777573150722, - -3.1862852823652825e-16, - 1.6761018117082194, - 0.13474656771108012, + 7.323565467762993, + -0.44739085342711965, + 3.959901998826433, + 0.2494237773724514, + 95.97777573150717, + -4.484401508514102e-16, + 1.6761018117082174, + 0.13474656771107957, 0.0, 0.0, 6.452111447383748, - -0.17593561953931036, - 2.703253306236027, - 0.283337980526842, - 1.6761018117082194, - -0.13474656771108012, + -0.17593561953931053, + 2.703253306236025, + 0.2833379805268423, + 1.6761018117082174, + -0.13474656771107957, 94.24586431401731, - 1.475132075169112e-16, + 2.5372271692908727e-16, 0.0, 0.0, 0.0, @@ -365,8 +365,8 @@ 0.0, 0.0, 0.0, - 94.17878134041534, - 2.5077245277874906e-16 + 94.1787813404153, + 1.2981162261488187e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json index 9e53409fd..d96a4b94f 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -194,7 +194,7 @@ { "iteration": 4, "eff iteration": 4, - "Etot": -189.04652605489122, + "Etot": -189.04652605489096, "delta_E": 345.09636403142406 }, { @@ -225,7 +225,7 @@ "iteration": 9, "eff iteration": 9, "Etot": -452.415558520107, - "delta_E": 14.577518346640101 + "delta_E": 14.57751834663983 }, { "iteration": 10, @@ -236,32 +236,32 @@ { "iteration": 11, "eff iteration": 11, - "Etot": -455.9426512402549, + "Etot": -455.9426512402551, "delta_E": 2.5069155422766816 }, { "iteration": 12, "eff iteration": 12, "Etot": -456.3312506026337, - "delta_E": 1.0201771778712057 + "delta_E": 1.0201771778712874 }, { "iteration": 13, "eff iteration": 13, "Etot": -456.48727476801776, - "delta_E": 0.3885993623788054 + "delta_E": 0.3885993623786966 }, { "iteration": 14, "eff iteration": 14, "Etot": -456.5492327718879, - "delta_E": 0.15602416538404207 + "delta_E": 0.15602416538394412 }, { "iteration": 15, "eff iteration": 15, "Etot": -456.57495467010506, - "delta_E": 0.06195800387006768 + "delta_E": 0.06195800387016292 }, { "iteration": 16, @@ -278,49 +278,49 @@ { "iteration": 18, "eff iteration": 18, - "Etot": -456.5919417949803, - "delta_E": 0.004470116616454473 + "Etot": -456.59194179498064, + "delta_E": 0.004470116616357872 }, { "iteration": 19, "eff iteration": 19, - "Etot": -456.5927332442796, - "delta_E": 0.0018955063906334869 + "Etot": -456.5927332442793, + "delta_E": 0.0018955063908268235 }, { "iteration": 20, "eff iteration": 20, "Etot": -456.5930695132622, - "delta_E": 0.000791449299099096 + "delta_E": 0.0007914492989057319 }, { "iteration": 21, "eff iteration": 21, "Etot": -456.59321817039194, - "delta_E": 0.0003362689827922755 + "delta_E": 0.00033626898269559344 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.5932755240116, - "delta_E": 0.00014865712959827017 + "Etot": -456.59327552401174, + "delta_E": 0.00014865712988829455 }, { "iteration": 23, "eff iteration": 23, "Etot": -456.59329687042185, - "delta_E": 5.735361954143766e-05 + "delta_E": 5.735361963811427e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.59330582651387, - "delta_E": 2.1346410474782194e-05 + "Etot": -456.5933058265136, + "delta_E": 2.13464100880853e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -456.59330926155735, + "Etot": -456.59330926155707, "delta_E": 8.956091947531813e-06 }, { @@ -338,410 +338,410 @@ { "iteration": 28, "eff iteration": 28, - "Etot": -456.59331090847223, - "delta_E": 2.7500761166565825e-07 + "Etot": -456.5933109084727, + "delta_E": 2.750079016884243e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.59331097347473, - "delta_E": 1.6761102094159165e-07 + "Etot": -456.5933109734737, + "delta_E": 1.6761140763861392e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.59331098315926, - "delta_E": 6.50024160784992e-08 + "Etot": -456.5933109831609, + "delta_E": 6.500096596466356e-08 }, { "iteration": 31, "eff iteration": 31, - "Etot": -456.59331099711034, - "delta_E": 9.68453691108341e-09 + "Etot": -456.59331099711085, + "delta_E": 9.687147115986787e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 194.09959426807757 + "Etot": 194.09959426809064 }, { "iteration": 2, "eff iteration": 2, - "Etot": 71.21752582309365 + "Etot": 71.21752582305365 }, { "iteration": 3, "eff iteration": 3, - "Etot": 37.820461265705944, - "delta_E": 122.88206844498364 + "Etot": 37.820461265669486, + "delta_E": 122.88206844503807 }, { "iteration": 4, "eff iteration": 4, - "Etot": 23.696507552462705, - "delta_E": 33.39706455738743 + "Etot": 23.696507552428148, + "delta_E": 33.39706455738471 }, { "iteration": 5, "eff iteration": 5, - "Etot": 16.585304839534476, - "delta_E": 14.123953713243242 + "Etot": 16.585304839497468, + "delta_E": 14.123953713241338 }, { "iteration": 6, "eff iteration": 6, - "Etot": 12.501694805975594, - "delta_E": 7.111202712928232 + "Etot": 12.501694805935323, + "delta_E": 7.11120271293068 }, { "iteration": 7, "eff iteration": 7, - "Etot": 9.888686755908594, - "delta_E": 4.083610033558879 + "Etot": 9.888686755867505, + "delta_E": 4.083610033562144 }, { "iteration": 8, "eff iteration": 8, - "Etot": 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5.75520333825798, + -0.14882794240802177, + 1.1787042128053002, + 5.151917946526373, + -0.3453849362888903, + 2.2030494992918124, 0.0, 0.0, - 5.755203338320814, - 0.1488279424351727, - -11.289835266791313, - -5.937406602555677e-16, - 0.21805475777022537, - -4.339012295807147, - 1.7145007968137294, - -0.9176946959125161, + 5.75520333825798, + 0.14882794240802177, + -11.289835266671249, + -8.046845470047505e-16, + 0.2180547577699656, + -4.339012295768921, + 1.7145007968209678, + -0.9176946958754834, 0.0, 0.0, - 1.1787042127786003, - -5.151917946483396, - 0.21805475777022537, - 4.339012295807147, - -13.0762819698297, - 5.478640527178083e-15, - -2.495792193805798, - -1.3865087701665146, + 1.1787042128053002, + -5.151917946526373, + 0.2180547577699656, + 4.339012295768921, + -13.076281969824288, + 3.08892656540412e-15, + -2.49579219382184, + -1.3865087701700325, 0.0, 0.0, - -0.3453849363112716, - -2.2030494992896044, - 1.7145007968137294, - 0.9176946959125161, - -2.495792193805798, - 1.3865087701665146, - -13.368962965689311, - 2.223024037279852e-15, + -0.3453849362888903, + -2.2030494992918124, + 1.7145007968209678, + 0.9176946958754834, + -2.49579219382184, + 1.3865087701700325, + -13.368962965661016, + 1.936848414697044e-15, 0.0, 0.0, 0.0, @@ -803,8 +803,8 @@ 0.0, 0.0, 0.0, - -1.0386075133215549, - 1.3963200108381013e-16 + -1.038607513374523, + 5.238904914627759e-16 ] ] } @@ -840,5 +840,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json index 879113ab5..30b37554c 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -456.5934048540667 + "Etot": -456.5934048540661 }, { "iteration": 2, "eff iteration": 2, - "Etot": -456.59340502350483 + "Etot": -456.5934050235044 }, { "iteration": 3, "eff iteration": 3, - "Etot": -456.5934050968935, + "Etot": -456.5934050968938, "delta_E": 1.6943826104816664e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -456.59340511718364, - "delta_E": 7.338852106156677e-08 + "Etot": -456.5934051171828, + "delta_E": 7.338929445561136e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -456.5934051216789, - "delta_E": 2.0290282804525177e-08 + "Etot": -456.59340512167785, + "delta_E": 2.028921938771263e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.0917026721840655 + "Etot": -2.0917026672122736 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.091721557374273 + "Etot": -2.0917215524016646 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.0917462316296604, - "delta_E": 1.8885190167199035e-05 + "Etot": -2.0917462266578686, + "delta_E": 1.888518937567865e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.0917591370072413, - "delta_E": 2.467425538636608e-05 + "Etot": -2.091759132036538, + "delta_E": 2.4674256156738864e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.0917684465190858, - "delta_E": 1.2905377587430851e-05 + "Etot": -2.091768441548927, + "delta_E": 1.2905378747521807e-05 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.0917727291691297, - "delta_E": 9.309511821397749e-06 + "Etot": -2.0917727241992425, + "delta_E": 9.309512334979693e-06 }, { "iteration": 7, "eff 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5.444881567435636e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -2.0917820854355744, - "delta_E": 3.2226847105848064e-07 + "Etot": -2.0917820804670475, + "delta_E": 3.2226847710063235e-07 }, { "iteration": 14, "eff iteration": 14, - "Etot": -2.09178219925399, - "delta_E": 2.0457310239237916e-07 + "Etot": -2.0917821942854635, + "delta_E": 2.0457312656094254e-07 }, { "iteration": 15, "eff iteration": 15, - "Etot": -2.0917822580869068, - "delta_E": 1.138184289063519e-07 + "Etot": -2.09178225311838, + "delta_E": 1.1381843192742505e-07 }, { "iteration": 16, "eff iteration": 16, - "Etot": -2.0917822812013447, - "delta_E": 5.883293395638286e-08 + "Etot": -2.0917822762330904, + "delta_E": 5.883292187210117e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -18.898432055885767, - 3.237914904996201e-15, - 5.755200300905468, - -0.1488318508031393, - 1.178702055052408, - 5.151923024088364, - -0.34538574335548794, - 2.2030520647433667, + -18.89843205078956, + 2.3513605278195647e-15, + 5.7552003007478625, + -0.14883185078417488, + 1.1787020551708858, + 5.151923023779131, + -0.3453857433413051, + 2.203052064637066, 0.0, 0.0, - 5.755200300905468, - 0.1488318508031393, - -11.290095379959126, - -8.695903583121914e-16, - 0.21805169047401232, - -4.339003384862932, - 1.714495905721425, - -0.9177006130491294, + 5.7552003007478625, + 0.14883185078417488, + -11.29009537455659, + -9.123691884920958e-16, + 0.21805169046929856, + -4.339003384721873, + 1.7144959057912352, + -0.9177006128882342, 0.0, 0.0, - 1.178702055052408, - -5.151923024088364, - 0.21805169047401232, - 4.339003384862932, - -13.076529310004464, - 5.519944225282818e-15, - -2.495790391006482, - -1.3865087392576114, + 1.1787020551708858, + -5.151923023779131, + 0.21805169046929856, + 4.339003384721873, + -13.076529304661735, + 4.741074489593528e-15, + -2.4957903909297796, + -1.3865087392946704, 0.0, 0.0, - -0.34538574335548794, - -2.2030520647433667, - 1.714495905721425, - 0.9177006130491294, - -2.495790391006482, - 1.3865087392576114, - -13.369196081135986, - 2.1706568486113487e-15, + -0.3453857433413051, + -2.203052064637066, + 1.7144959057912352, + 0.9177006128882342, + -2.4957903909297796, + 1.3865087392946704, + -13.369196076278895, + 2.051908716560235e-15, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.045891146401991, - 4.0513932214001953e-17 + -1.0458911439177865, + 4.84885584546295e-16 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -18.898432055885774, - 3.7291338860275166e-15, - 5.755200300905463, - -0.14883185080314046, - 1.1787020550524074, - 5.1519230240883696, - -0.34538574335548955, - 2.203052064743363, + -18.89843205078957, + 2.528376376839858e-15, + 5.755200300747865, + -0.14883185078417535, + 1.178702055170886, + 5.151923023779136, + -0.34538574334130484, + 2.203052064637068, 0.0, 0.0, - 5.755200300905463, - 0.14883185080314046, - -11.290095379959128, - -8.153792545497268e-16, - 0.21805169047401043, - -4.339003384862932, - 1.714495905721425, - -0.917700613049128, + 5.755200300747865, + 0.14883185078417535, + -11.290095374556591, + -6.18080339495858e-16, + 0.21805169046929682, + -4.339003384721871, + 1.7144959057912337, + -0.9177006128882348, 0.0, 0.0, - 1.1787020550524074, - -5.1519230240883696, - 0.21805169047401043, - 4.339003384862932, - -13.076529310004467, - 6.000837281787948e-15, - -2.495790391006482, - -1.3865087392576123, + 1.178702055170886, + -5.151923023779136, + 0.21805169046929682, + 4.339003384721871, + -13.076529304661737, + 4.5935612820766134e-15, + -2.4957903909297796, + -1.3865087392946716, 0.0, 0.0, - -0.34538574335548955, - -2.203052064743363, - 1.714495905721425, - 0.917700613049128, - -2.495790391006482, - 1.3865087392576123, - -13.369196081135986, - 2.435443056104204e-15, + -0.34538574334130484, + -2.203052064637068, + 1.7144959057912337, + 0.9177006128882348, + -2.4957903909297796, + 1.3865087392946716, + -13.369196076278895, + 2.2967806410383075e-15, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.0458911464019844, - 1.8806025640210867e-16 + -1.0458911439177312, + 7.269186884057629e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json index f07c59fa8..56b123f6b 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,7 +235,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 884.1063980259363 + "Etot": 884.1063980259365 } ], "empty": [ @@ -257,43 +257,43 @@ "complex128", [ 117.0489137939883, - 7.818199998396295e-16, + 7.228147168328649e-16, 11.280994493940009, - 0.530193873609282, - 8.073523077809135, - -0.1494600705657437, - 5.625879407824969, - -0.2571338530115798, + 0.5301938736092826, + 8.073523077809137, + -0.14946007056574417, + 5.625879407824971, + -0.2571338530115792, 0.0, 0.0, 11.280994493940009, - -0.530193873609282, - 99.06683725035356, - -6.19555471571027e-17, + -0.5301938736092826, + 99.06683725035353, + -1.7701584902029347e-16, 3.8268790497003504, - 0.19664002265466213, - 3.3037907515657654, - 0.06923564017402999, + 0.196640022654661, + 3.303790751565768, + 0.06923564017403035, 0.0, 0.0, - 8.073523077809135, - 0.1494600705657437, + 8.073523077809137, + 0.14946007056574417, 3.8268790497003504, - -0.19664002265466213, + -0.196640022654661, 96.46655443962425, - -1.0620950941217607e-16, - 2.209303874627606, - -0.26323973237243947, + 1.6521479241894055e-16, + 2.2093038746276057, + -0.2632397323724399, 0.0, 0.0, - 5.625879407824969, - 0.2571338530115798, - 3.3037907515657654, - -0.06923564017402999, - 2.209303874627606, - 0.26323973237243947, - 94.17436429013688, - 1.5046347166724946e-16, + 5.625879407824971, + 0.2571338530115792, + 3.303790751565768, + -0.06923564017403035, + 2.2093038746276057, + 0.2632397323724399, + 94.17436429013685, + 2.7142430183111665e-16, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 96.15728160712294, - 2.950264150338223e-17 + 1.16719825447756e-16 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 116.40319547308778, - 7.670686790879384e-16, + 8.080035941738812e-16, 11.775693588076454, - 0.12646892084220226, + 0.12646892084220274, 8.15264558778655, - -0.37892954837540044, - 5.289699059596141, - -0.07297588070032221, + -0.3789295483754002, + 5.289699059596145, + -0.07297588070032263, 0.0, 0.0, 11.775693588076454, - -0.12646892084220226, + -0.12646892084220274, 98.86488099218298, - 7.965713205913205e-17, + 4.720422640541159e-17, 3.767990099748631, - 0.31719707117857576, - 3.262668829278663, + 0.31719707117857626, + 3.262668829278666, 0.4905459378882514, 0.0, 0.0, 8.15264558778655, - 0.37892954837540044, + 0.3789295483754002, 3.767990099748631, - -0.31719707117857576, + -0.31719707117857626, 96.73868529758997, - 8.260739620947026e-17, - 1.7573553474367454, - 0.15533182771790502, + 3.0387720748483723e-16, + 1.7573553474367476, + 0.15533182771790552, 0.0, 0.0, - 5.289699059596141, - 0.07297588070032221, - 3.262668829278663, + 5.289699059596145, + 0.07297588070032263, + 3.262668829278666, -0.4905459378882514, - 1.7573553474367454, - -0.15533182771790502, - 95.21446492686688, - 9.73587169611614e-17, + 1.7573553474367476, + -0.15533182771790552, + 95.2144649268669, + -8.850792451014672e-18, 0.0, 0.0, 0.0, @@ -366,7 +366,7 @@ 0.0, 0.0, 94.81074902356167, - 2.7142430183111665e-16 + 1.4161267921623475e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json index 72901cb43..9850b0cf6 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -178,7 +178,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 890.7930930842793 + "Etot": 890.7930930842789 }, { "iteration": 2, @@ -236,554 +236,554 @@ { "iteration": 11, "eff iteration": 11, - "Etot": -456.01493061339596, + "Etot": -456.01493061339625, "delta_E": 3.638039055790496 }, { "iteration": 12, "eff iteration": 12, "Etot": -456.35876624480443, - "delta_E": 0.9694479203969281 + "delta_E": 0.9694479203971186 }, { "iteration": 13, "eff iteration": 13, "Etot": -456.4856408252835, - "delta_E": 0.3438356314084235 + "delta_E": 0.3438356314083147 }, { "iteration": 14, "eff iteration": 14, "Etot": -456.5324488404093, - "delta_E": 0.1268745804791376 + "delta_E": 0.1268745804789444 }, { "iteration": 15, "eff iteration": 15, - "Etot": -456.54992699661204, - "delta_E": 0.04680801512559876 + "Etot": -456.54992699661176, + "delta_E": 0.046808015125887205 }, { "iteration": 16, "eff iteration": 16, "Etot": -456.55620683442015, - "delta_E": 0.017478156202785602 + "delta_E": 0.01747815620249553 }, { "iteration": 17, "eff iteration": 17, "Etot": -456.55854319239893, - "delta_E": 0.006279837808073355 + "delta_E": 0.006279837808266555 }, { "iteration": 18, "eff iteration": 18, - "Etot": -456.55940969109054, - "delta_E": 0.0023363579788095623 + "Etot": -456.5594096910908, + "delta_E": 0.0023363579787129074 }, { "iteration": 19, "eff iteration": 19, - "Etot": -456.5597404877183, - "delta_E": 0.0008664986916071539 + "Etot": -456.55974048771805, + "delta_E": 0.0008664986918971727 }, { "iteration": 20, "eff iteration": 20, - "Etot": -456.55986918992545, - "delta_E": 0.0003307966277910793 + "Etot": -456.55986918992494, + "delta_E": 0.00033079662730769625 }, { "iteration": 21, "eff iteration": 21, - "Etot": -456.5599126143702, - "delta_E": 0.00012870220727316466 + "Etot": -456.5599126143697, + "delta_E": 0.00012870220678979253 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.55993079024154, - "delta_E": 4.342444456264299e-05 + "Etot": -456.5599307902418, + "delta_E": 4.3424444755990754e-05 }, { "iteration": 23, "eff iteration": 23, - "Etot": -456.559937331154, - "delta_E": 1.8175871531434743e-05 + "Etot": -456.5599373311546, + "delta_E": 1.8175872304828804e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.5599399692414, - "delta_E": 6.540912370539309e-06 + "Etot": -456.5599399692411, + "delta_E": 6.540912563887892e-06 }, { "iteration": 25, "eff iteration": 25, - "Etot": -456.55994092062184, - "delta_E": 2.6380873054393346e-06 + "Etot": -456.5599409206226, + "delta_E": 2.6380867253938024e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -456.5599412183304, - "delta_E": 9.513806308585303e-07 + "Etot": -456.55994121833146, + "delta_E": 9.51381404252564e-07 }, { "iteration": 27, "eff iteration": 27, - "Etot": -456.5599412897347, - "delta_E": 2.977083703612684e-07 + "Etot": -456.55994128973526, + "delta_E": 2.977088537325633e-07 }, { "iteration": 28, "eff iteration": 28, - "Etot": -456.5599413539414, - "delta_E": 7.140437863802573e-08 + "Etot": -456.5599413539427, + "delta_E": 7.140389526674718e-08 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.55994136254884, - "delta_E": 6.420669028000872e-08 + "Etot": -456.5599413625483, + "delta_E": 6.420746367405605e-08 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.55994137954883, - "delta_E": 8.607585702827272e-09 + "Etot": -456.5599413795491, + "delta_E": 8.605555543458159e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 194.270507284088 + "Etot": 194.2705072840989 }, { "iteration": 2, "eff iteration": 2, - "Etot": 72.17492227090207 + "Etot": 72.17492227090753 }, { "iteration": 3, "eff iteration": 3, - "Etot": 38.54209639915098, - "delta_E": 122.09558501318674 + "Etot": 38.54209639915179, + "delta_E": 122.09558501319218 }, { "iteration": 4, "eff iteration": 4, - "Etot": 24.417679780236423, - "delta_E": 33.632825871750285 + "Etot": 24.417679780241052, + "delta_E": 33.63282587175573 }, { "iteration": 5, "eff iteration": 5, - "Etot": 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-0.7612115375467181, + 0.9561754405469848, + -1.6208898212332166, + -9.415380550276033, + 1.7609389147331275e-15, 0.0, 0.0, 0.0, @@ -845,8 +845,8 @@ 0.0, 0.0, 0.0, - -1.0200273949567102, - 6.582920941308879e-17 + -1.02002739493457, + -4.791541221240383e-16 ] ] } @@ -882,5 +882,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json index ab7dfe4c3..2cc02229e 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -456.5600325678288 + "Etot": -456.5600325678285 }, { "iteration": 2, "eff iteration": 2, - "Etot": -456.5600327395509 + "Etot": -456.56003273955105 }, { "iteration": 3, "eff iteration": 3, - "Etot": -456.5600328125317, - "delta_E": 1.7172190031580108e-07 + "Etot": -456.56003281253095, + "delta_E": 1.7172257703558942e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -456.5600328348544, - "delta_E": 7.298103907388129e-08 + "Etot": -456.5600328348552, + "delta_E": 7.29798789828144e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -456.5600328398071, - "delta_E": 2.2322472333138218e-08 + "Etot": -456.56003283980624, + "delta_E": 2.232421246974047e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.0536172693985817 + "Etot": 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-0.7612125907177835, + 0.9561633773323908, + -1.6208875819608173, + -9.415641532183338, + 7.655935470127692e-16, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.0268429093343265, - 2.4411120821253227e-16 + -1.0268429036762503, + 3.59123285123467e-17 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -21.22360171202924, - 1.7037775468203246e-16, - 1.3220118715131601, - 4.998854181119144, - 5.273219082901254, - -2.380057723670287, - 0.2206910541848402, - -2.1518048607127778, + -21.22360171117845, + 2.6758895843567694e-15, + 1.3220118717398208, + 4.9988541811306, + 5.273219083060827, + -2.3800577236795335, + 0.2206910540656733, + -2.1518048603527613, 0.0, 0.0, - 1.3220118715131601, - -4.998854181119144, - -13.87580926639225, - -5.826771696917992e-17, - -1.9528803603030251, - 1.3158480437634856, - 0.5038570948644537, - 0.7612125906948839, + 1.3220118717398208, + -4.9988541811306, + -13.875809265045193, + 7.818199998396295e-16, + -1.9528803601243632, + 1.3158480439151998, + 0.5038570948743443, + 0.7612125907177807, 0.0, 0.0, - 5.273219082901254, - 2.380057723670287, - -1.9528803603030251, - -1.3158480437634856, - -12.12406237932859, - -4.68354433866193e-17, - 0.9561633775614581, - 1.6208875821982693, + 5.273219083060827, + 2.3800577236795335, + -1.9528803601243632, + -1.3158480439151998, + -12.124062378353313, + -6.57908905525424e-16, + 0.9561633773323913, + 1.6208875819608177, 0.0, 0.0, - 0.2206910541848402, - 2.1518048607127778, - 0.5038570948644537, - -0.7612125906948839, - 0.9561633775614581, - -1.6208875821982693, - -9.415641533499604, - 8.65902528124269e-16, + 0.2206910540656733, + 2.1518048603527613, + 0.5038570948743443, + -0.7612125907177807, + 0.9561633773323913, + -1.6208875819608177, + -9.415641532183338, + 3.9017243388223024e-16, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.0268429093343199, - -2.475933423788954e-16 + -1.026842903676303, + -3.005006983437158e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json index 3b973b0b1..f2601f5db 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_30d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -242,7 +242,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 190.96408287405202 + "Etot": 190.9640828740517 } ] }, @@ -257,43 +257,43 @@ "complex128", [ 116.02804637572143, - -7.080633960811739e-17, - 11.0084455374369, - -0.13515012257394, - 7.405945309565631, + -2.3307086787671974e-16, + 11.008445537436897, + -0.13515012257394063, + 7.405945309565625, -0.3019670792857637, - 5.546137546280804, - 0.3689997064632333, + 5.546137546280806, + 0.3689997064632325, 0.0, 0.0, - 11.0084455374369, - 0.13515012257394, - 99.57168234330454, - -1.3183992921823939e-16, - 3.2818162303328853, - -0.16511474733579465, + 11.008445537436897, + 0.13515012257394063, + 99.57168234330452, + -2.4782218862841085e-16, + 3.281816230332888, + -0.1651147473357956, 3.0175347781469126, - 0.10035912965195604, + 0.1003591296519555, 0.0, 0.0, - 7.405945309565631, + 7.405945309565625, 0.3019670792857637, - 3.2818162303328853, - 0.16511474733579465, + 3.281816230332888, + 0.1651147473357956, 96.04258292327613, - -4.4253962255073375e-17, - 2.1568760072354554, - -0.6270647763721504, + -4.68354433866193e-17, + 2.1568760072354567, + -0.6270647763721509, 0.0, 0.0, - 5.546137546280804, - -0.3689997064632333, + 5.546137546280806, + -0.3689997064632325, 3.0175347781469126, - -0.10035912965195604, - 2.1568760072354554, - 0.6270647763721504, + -0.1003591296519555, + 2.1568760072354567, + 0.6270647763721509, 95.18552554971572, - 9.73587169611614e-17, + -7.670686790879384e-17, 0.0, 0.0, 0.0, @@ -304,8 +304,8 @@ 0.0, 0.0, 0.0, - 95.47935191624835, - 4.4253962255073375e-17 + 95.47935191624833, + -2.950264150338223e-18 ] ] }, @@ -318,43 +318,43 @@ "complex128", [ 116.09404033220204, - -1.8494468392432744e-16, + -3.9828566029566025e-17, 10.861650604440456, - 0.23800315183899776, + 0.23800315183899748, 7.93638746468704, - -0.3541702425486279, + -0.3541702425486281, 5.8364970844653135, - -0.03699465993602095, + -0.03699465993602079, 0.0, 0.0, 10.861650604440456, - -0.23800315183899776, + -0.23800315183899748, 98.96480400310686, - 4.012359244459985e-16, + 3.338408277617098e-16, 3.5911876502374716, - 0.43032196163708236, - 3.42839761247766, - -0.09540517832403642, + 0.4303219616370816, + 3.428397612477657, + -0.09540517832403693, 0.0, 0.0, 7.93638746468704, - 0.3541702425486279, + 0.3541702425486281, 3.5911876502374716, - -0.43032196163708236, - 95.66680791582607, - -4.631914716031012e-16, - 1.6916923421953567, - 0.06429248230249807, + -0.4303219616370816, + 95.66680791582604, + -5.605501885642625e-17, + 1.6916923421953554, + 0.06429248230249753, 0.0, 0.0, 5.8364970844653135, - 0.03699465993602095, - 3.42839761247766, - 0.09540517832403642, - 1.6916923421953567, - -0.06429248230249807, + 0.03699465993602079, + 3.428397612477657, + 0.09540517832403693, + 1.6916923421953554, + -0.06429248230249753, 94.97848787307, - -5.900528300676449e-17, + -2.0283066033575292e-17, 0.0, 0.0, 0.0, @@ -365,8 +365,8 @@ 0.0, 0.0, 0.0, - 95.48473095780356, - -1.2391109431420542e-16 + 95.48473095780354, + -1.593142641182641e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json index a95270bc0..9a92d8967 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -218,32 +218,32 @@ { "iteration": 8, "eff iteration": 8, - "Etot": -454.24286520986044, + "Etot": -454.24286520986016, "delta_E": 29.89833386872769 }, { "iteration": 9, "eff iteration": 9, "Etot": -459.3312451718175, - "delta_E": 15.55688310553975 + "delta_E": 15.556883105539479 }, { "iteration": 10, "eff iteration": 10, - "Etot": -461.9220081181659, + "Etot": -461.92200811816616, "delta_E": 5.088379961957305 }, { "iteration": 11, "eff iteration": 11, "Etot": -462.77995710951893, - "delta_E": 2.59076294634843 + "delta_E": 2.590762946348621 }, { "iteration": 12, "eff iteration": 12, "Etot": -463.0624372184705, - "delta_E": 0.8579489913530187 + "delta_E": 0.8579489913529099 }, { "iteration": 13, @@ -254,14 +254,14 @@ { "iteration": 14, "eff iteration": 14, - "Etot": -463.227034218935, + "Etot": -463.2270342189353, "delta_E": 0.1167463093017746 }, { "iteration": 15, "eff iteration": 15, "Etot": -463.24401827004084, - "delta_E": 0.04785069116269577 + "delta_E": 0.04785069116279374 }, { "iteration": 16, @@ -272,488 +272,488 @@ { "iteration": 17, "eff iteration": 17, - "Etot": -463.2512873597489, - "delta_E": 0.005576004530263481 + "Etot": -463.2512873597491, + "delta_E": 0.005576004530070009 }, { "iteration": 18, "eff iteration": 18, - "Etot": -463.2518217458066, - "delta_E": 0.0016930851776820865 + "Etot": -463.25182174580607, + "delta_E": 0.0016930851779721056 }, { "iteration": 19, "eff iteration": 19, - "Etot": -463.25200586949234, - "delta_E": 0.0005343860578618381 + "Etot": -463.2520058694926, + "delta_E": 0.0005343860570884362 }, { "iteration": 20, "eff iteration": 20, - "Etot": -463.25207266513155, - "delta_E": 0.0001841236856665404 + "Etot": -463.25207266513127, + "delta_E": 0.00018412368653660807 }, { "iteration": 21, "eff iteration": 21, - "Etot": -463.2520919322806, - "delta_E": 6.679563922137982e-05 + "Etot": -463.25209193228096, + "delta_E": 6.679563854465992e-05 }, { "iteration": 22, "eff iteration": 22, - "Etot": -463.25210043046684, - "delta_E": 1.926714899431396e-05 + "Etot": -463.25210043046656, + "delta_E": 1.9267149671033868e-05 }, { "iteration": 23, "eff iteration": 23, - "Etot": -463.2521035206201, - "delta_E": 8.49818631154824e-06 + "Etot": -463.2521035206204, + "delta_E": 8.498185634828605e-06 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.2521045474221, - "delta_E": 3.0901533330083883e-06 + "Etot": -463.2521045474224, + "delta_E": 3.090153913054138e-06 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.25210489205733, - "delta_E": 1.0268018248199979e-06 + "Etot": -463.2521048920578, + "delta_E": 1.0268020181684996e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -463.25210498958234, - "delta_E": 3.44635310832842e-07 + "Etot": -463.25210498958154, + "delta_E": 3.446354075070792e-07 }, { "iteration": 27, "eff iteration": 27, - "Etot": -463.2521050065029, - "delta_E": 9.752489245399706e-08 + "Etot": -463.25210500650263, + "delta_E": 9.752373236292743e-08 }, { "iteration": 28, "eff iteration": 28, - "Etot": -463.25210501347226, - "delta_E": 1.6920701622858396e-08 + "Etot": -463.25210501347044, + "delta_E": 1.6920991645625526e-08 }, { "iteration": 29, "eff iteration": 29, - "Etot": -463.2521050164035, - "delta_E": 6.969343766103179e-09 + "Etot": -463.25210501640265, + "delta_E": 6.967796978012348e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 259.49429047145406 + "Etot": 259.4942904714772 }, { "iteration": 2, "eff iteration": 2, - "Etot": 85.54807588484819 + "Etot": 85.54807588479893 }, { "iteration": 3, "eff iteration": 3, - "Etot": 42.30416118501092, - "delta_E": 173.9462145866053 + "Etot": 42.30416118499024, + "delta_E": 173.94621458667876 }, { "iteration": 4, "eff iteration": 4, - "Etot": 25.615527852669146, - "delta_E": 43.24391469983836 + "Etot": 25.615527852663977, + "delta_E": 43.24391469980843 }, { "iteration": 5, "eff iteration": 5, - "Etot": 17.597737465785666, - "delta_E": 16.688633332341777 + "Etot": 17.597737465788114, + "delta_E": 16.688633332326265 }, { "iteration": 6, "eff iteration": 6, - "Etot": 12.951944138336977, - "delta_E": 8.01779038688348 + "Etot": 12.951944138342965, + "delta_E": 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}, { "iteration": 13, "eff iteration": 13, - "Etot": 4.359587912797893, - "delta_E": 0.5140050154213776 + "Etot": 4.3595879128183, + "delta_E": 0.5140050154175951 }, { "iteration": 14, "eff iteration": 14, - "Etot": 4.113159528050071, - "delta_E": 0.379807483359715 + "Etot": 4.113159528077009, + "delta_E": 0.379807483354055 }, { "iteration": 15, "eff iteration": 15, - "Etot": 3.924420368476464, - "delta_E": 0.24642838474762582 + "Etot": 3.924420368511294, + "delta_E": 0.24642838474136447 }, { "iteration": 16, "eff iteration": 16, - "Etot": 3.78391144432211, - "delta_E": 0.18873915957371018 + "Etot": 3.783911444366736, + "delta_E": 0.188739159565661 }, { "iteration": 17, "eff iteration": 17, - "Etot": 3.6533174194854654, - "delta_E": 0.14050892415433464 + "Etot": 3.6533174195442415, + "delta_E": 0.14050892414450042 }, { "iteration": 18, "eff iteration": 18, - "Etot": 3.5140764232847523, - "delta_E": 0.13059402483667762 + "Etot": 3.5140764233655704, + "delta_E": 0.13059402482247598 }, { 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-1.164989620150496, + -2.5250270356847837, + 1.8115578601766609, + 2.3695973793205534, + -15.87495963842049, + -3.09040169747929e-15, 0.0, 0.0, 0.0, @@ -815,8 +815,8 @@ 0.0, 0.0, 0.0, - -1.0400371092424923, - -2.9624611805032124e-16 + -1.040037109231684, + -5.139784461942852e-16 ] ] } @@ -852,5 +852,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json index a8e19d706..d77180e60 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,126 +235,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.2521894539965 + "Etot": -463.2521894539962 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.2521897044876 + "Etot": -463.25218970448816 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.25218976324106, - "delta_E": 2.504911170999076e-07 + "Etot": -463.2521897632417, + "delta_E": 2.5049198716820843e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.25218979007536, - "delta_E": 5.8753295517197776e-08 + "Etot": -463.25218979007565, + "delta_E": 5.8753585539963825e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.2521897937655, - "delta_E": 2.6834453194155118e-08 + "Etot": -463.2521897937682, + "delta_E": 2.683387314862113e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": 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+ 4.81418476819539, + -1.164987632320641, + -2.5250400073298325, + 1.811554684029355, + 2.369591439411493, + -15.875234958779844, + 7.390411696597252e-16, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.047508352585579, - 1.9944872377730934e-17 + -1.0475083278821264, + -2.530762155825598e-16 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -15.940435490944205, - -2.0061796222299925e-16, - 1.8480002273934972, - -3.835667625427326, - 0.3628411910388585, - 0.4344244730387859, - -5.991866065158214, - -4.814184768086313, + -15.940435419919362, + -1.646247395888729e-15, + 1.8480002256260137, + -3.8356676233911715, + 0.3628411915670034, + 0.43442446963708375, + -5.991866064182998, + -4.8141847681954095, 0.0, 0.0, - 1.8480002273934972, - 3.835667625427326, - -11.489824896760904, - -3.810266150161817e-15, - 0.34985292548372054, - 0.5993061542121051, - -1.1649876313990233, - 2.5250400113928033, + 1.8480002256260137, + 3.8356676233911715, + -11.489824825976608, + 2.595494886260053e-15, + 0.3498529236512521, + 0.5993061558445896, + -1.1649876323206474, + 2.525040007329838, 0.0, 0.0, - 0.3628411910388585, - -0.4344244730387859, - 0.34985292548372054, - -0.5993061542121051, - -12.313668451154312, - -6.992126036301593e-16, - 1.8115546843603072, - -2.3695914401866265, + 0.3628411915670034, + -0.43442446963708375, + 0.3498529236512521, + -0.5993061558445896, + -12.31366838371241, + -2.2717033957604327e-15, + 1.81155468402933, + -2.369591439411481, 0.0, 0.0, - -5.991866065158214, - 4.814184768086313, - -1.1649876313990233, - -2.5250400113928033, - 1.8115546843603072, - 2.3695914401866265, - -15.875235028834236, - -1.3040167544494952e-15, + -5.991866064182998, + 4.8141847681954095, + -1.1649876323206474, + -2.525040007329838, + 1.81155468402933, + 2.369591439411481, + -15.875234958779766, + -2.580005999470777e-15, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.047508352585561, - 3.144757183485043e-16 + -1.0475083278820991, + 4.3782558563665933e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json index 62470f940..ad908bcf9 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d0-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -257,43 +257,43 @@ "complex128", [ 152.39181495844758, - 1.4235024525381932e-16, + 2.3602113202705795e-16, 12.766745671369225, - 0.2886665930816761, + 0.28866659308167636, 8.682664513110488, - 0.28045348689212984, - 6.95969267612531, - -0.2553110883668346, + 0.2804534868921301, + 6.959692676125312, + -0.255311088366834, 0.0, 0.0, 12.766745671369225, - -0.2886665930816761, + -0.28866659308167636, 132.53028373248162, - 5.310475470608804e-17, + -3.097777357855136e-17, 4.724339305161947, - -0.253613122963367, - 3.6437661474407426, - 0.5248852716215662, + -0.25361312296336713, + 3.643766147440745, + 0.5248852716215672, 0.0, 0.0, 8.682664513110488, - -0.28045348689212984, + -0.2804534868921301, 4.724339305161947, - 0.253613122963367, - 128.6065500613426, - -7.818199998396296e-17, - 2.3412285214034205, - 0.02779409604639149, + 0.25361312296336713, + 128.60655006134257, + -3.835343395439692e-17, + 2.3412285214034214, + 0.027794096046393532, 0.0, 0.0, - 6.95969267612531, - 0.2553110883668346, - 3.6437661474407426, - -0.5248852716215662, - 2.3412285214034205, - -0.02779409604639149, - 127.58925217283762, - -3.4223064143923395e-16, + 6.959692676125312, + 0.255311088366834, + 3.643766147440745, + -0.5248852716215672, + 2.3412285214034214, + -0.027794096046393532, + 127.58925217283763, + -1.7701584902029344e-17, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 127.45819400015831, - 1.6521479241894055e-16 + -1.0030898111149962e-16 ] ] }, @@ -317,44 +317,44 @@ ], "complex128", [ - 152.220156944472, - -9.440845281082317e-17, - 13.631436130970528, - 0.2833914064983865, - 7.986765941136098, - -0.22933802247732302, - 6.68820242743503, - -0.07453041439628486, - 0.0, - 0.0, - 13.631436130970528, - -0.2833914064983865, - 133.2331352613948, - -2.1241901882435215e-16, - 4.34515718655844, - 0.025877956512960352, - 3.2210774794292556, - 0.1211321315740453, - 0.0, - 0.0, - 7.986765941136098, - 0.22933802247732302, - 4.34515718655844, - -0.025877956512960352, - 128.99116071268506, - 9.440845281082317e-17, - 1.8446055470863227, - -0.18894225007912485, - 0.0, - 0.0, - 6.68820242743503, - 0.07453041439628486, - 3.2210774794292556, - -0.1211321315740453, - 1.8446055470863227, - 0.18894225007912485, + 152.22015694447197, + -3.0092694333449897e-16, + 13.631436130970531, + 0.28339140649838623, + 7.986765941136092, + -0.22933802247732332, + 6.688202427435027, + -0.07453041439628506, + 0.0, + 0.0, + 13.631436130970531, + -0.28339140649838623, + 133.23313526139486, + 2.5372271692908727e-16, + 4.345157186558442, + 0.025877956512959974, + 3.221077479429253, + 0.12113213157404608, + 0.0, + 0.0, + 7.986765941136092, + 0.22933802247732332, + 4.345157186558442, + -0.025877956512959974, + 128.991160712685, + -3.0387720748483723e-16, + 1.844605547086322, + -0.18894225007912613, + 0.0, + 0.0, + 6.688202427435027, + 0.07453041439628506, + 3.221077479429253, + -0.12113213157404608, + 1.844605547086322, + 0.18894225007912613, 128.10212669309692, - 1.71115320719617e-16, + 4.749925282044541e-16, 0.0, 0.0, 0.0, @@ -365,8 +365,8 @@ 0.0, 0.0, 0.0, - 126.89294473751262, - -1.357121509155583e-16 + 126.89294473751254, + 9.293332073565407e-17 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json index 16a4cd80d..11823b553 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -178,7 +178,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1145.525914981798 + "Etot": 1145.5259149817975 }, { "iteration": 2, @@ -188,7 +188,7 @@ { "iteration": 3, "eff iteration": 3, - "Etot": 74.78045266212662, + "Etot": 74.78045266212636, "delta_E": 733.4080845909664 }, { @@ -218,536 +218,536 @@ { "iteration": 8, "eff iteration": 8, - "Etot": -443.3007826034083, + "Etot": -443.3007826034086, "delta_E": 25.760431789909426 }, { "iteration": 9, "eff iteration": 9, "Etot": -450.9169716933963, - "delta_E": 12.624628986138108 + "delta_E": 12.62462898613838 }, { "iteration": 10, "eff iteration": 10, "Etot": -456.0932282101991, - "delta_E": 7.616189089987933 + "delta_E": 7.616189089987661 }, { "iteration": 11, "eff iteration": 11, "Etot": -459.5412208628621, - "delta_E": 5.1762565168025665 + "delta_E": 5.176256516802838 }, { "iteration": 12, "eff iteration": 12, - "Etot": -461.3445339604684, + "Etot": -461.3445339604681, "delta_E": 3.4479926526629034 }, { "iteration": 13, "eff iteration": 13, "Etot": -462.2970125153724, - "delta_E": 1.8033130976063254 + "delta_E": 1.8033130976062437 }, { "iteration": 14, "eff iteration": 14, - "Etot": -462.7698659507602, - "delta_E": 0.9524785549041643 + "Etot": -462.7698659507605, + "delta_E": 0.9524785549042459 }, { "iteration": 15, "eff iteration": 15, - "Etot": -463.018079435429, - "delta_E": 0.4728534353877447 + "Etot": -463.0180794354293, + "delta_E": 0.4728534353879352 }, { "iteration": 16, "eff iteration": 16, "Etot": -463.1339096534217, - "delta_E": 0.24821348466888182 + "delta_E": 0.24821348466878387 }, { "iteration": 17, "eff iteration": 17, "Etot": -463.19257558695637, - "delta_E": 0.1158302179927175 + "delta_E": 0.11583021799252431 }, { "iteration": 18, "eff iteration": 18, - "Etot": -463.2231353617454, - "delta_E": 0.05866593353458477 + "Etot": -463.2231353617457, + "delta_E": 0.05866593353477796 }, { "iteration": 19, "eff iteration": 19, - "Etot": 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json index a2de8be08..ddc2fdb4c 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,7 +235,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.2547487138028 + "Etot": -463.2547487138017 }, { "iteration": 2, @@ -246,115 +246,115 @@ "iteration": 3, "eff iteration": 3, "Etot": -463.25474899605587, - "delta_E": 2.2514892771640421e-07 + "delta_E": 2.2514979778470507e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.25474902143185, - "delta_E": 5.710412938958352e-08 + "Etot": -463.25474902143105, + "delta_E": 5.710441941234956e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.25474902495654, - "delta_E": 2.5375928698736677e-08 + "Etot": -463.2547490249576, + "delta_E": 2.5375155304691264e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -463.2547490262099, - "delta_E": 3.5248400362860084e-09 + "Etot": -463.254749026211, + "delta_E": 3.5265801728879888e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.0370713027763463 + "Etot": -2.0370737510991126 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.0370905512861484 + "Etot": -2.0370929972423406 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.037106764614248, - "delta_E": 1.9248509554331258e-05 + "Etot": -2.0371092080751567, + "delta_E": 1.9246143454944506e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.03711567976103, - "delta_E": 1.621332832688825e-05 + "Etot": -2.0371181226096824, + "delta_E": 1.621083276254698e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.0371207674775533, - "delta_E": 8.915146575576738e-06 + "Etot": -2.037123210516957, + "delta_E": 8.914534494611141e-06 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.037122885374662, - "delta_E": 5.087716729273955e-06 + "Etot": -2.037125328501687, + "delta_E": 5.087907301421759e-06 }, { "iteration": 7, "eff iteration": 7, - "Etot": -2.0371246273426937, - "delta_E": 2.117897080895885e-06 + "Etot": -2.037127070389989, + "delta_E": 2.1179846436029767e-06 }, { "iteration": 8, "eff iteration": 8, - "Etot": -2.0371255583831855, - "delta_E": 1.7419680174350843e-06 + "Etot": -2.037128001325717, + "delta_E": 1.7418884424383751e-06 }, { "iteration": 9, "eff iteration": 9, - "Etot": -2.0371262143511455, - "delta_E": 9.31040512475206e-07 + "Etot": -2.0371286572517717, + 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6.746639512795785e-08 + "Etot": -2.037129646806807, + "delta_E": 6.74629148547517e-08 } ] }, @@ -368,44 +368,44 @@ ], "complex128", [ - -16.897145536855533, - -2.5991827164479756e-15, - -0.09434057531165464, - -2.757923867777417, - 5.933178282457355, - -3.232194701452542, - -0.5441075198384903, - 1.8394780905264314, + -16.897150927430523, + -4.174623772728588e-16, + -0.09434037197325358, + -2.7579242351060214, + 5.933178391348682, + -3.2321949119811415, + -0.5441074546487505, + 1.8394781274620722, 0.0, 0.0, - -0.09434057531165464, - 2.757923867777417, - -10.62494493364965, - -1.6226452826860231e-16, - -2.7186294584167103, - -4.019033353135653, - 1.4974471464784647, - -1.6864955805451383, + -0.09434037197325358, + 2.7579242351060214, + -10.62495074430838, + 1.5326622261007074e-15, + -2.7186295073761606, + -4.019033269274031, + 1.497447107387938, + -1.686495439909914, 0.0, 0.0, - 5.933178282457355, - 3.232194701452542, - -2.7186294584167103, - 4.019033353135653, - -15.667381975450102, - -8.725406224625297e-16, - -0.47702080755437365, - -2.1299009031555696, + 5.933178391348682, + 3.2321949119811415, + -2.7186295073761606, + 4.019033269274031, + -15.667387849263596, + -1.2317352827662086e-15, + -0.47702061801028367, + -2.129901010724471, 0.0, 0.0, - -0.5441075198384903, - -1.8394780905264314, - 1.4974471464784647, - 1.6864955805451383, - -0.47702080755437365, - 2.1299009031555696, - -12.430207961404927, - -8.245988300195337e-16, + -0.5441074546487505, + -1.8394781274620722, + 1.497447107387938, + 1.686495439909914, + -0.47702061801028367, + 2.129901010724471, + -12.430213033226895, + -1.6787003015424497e-15, 0.0, 0.0, 0.0, @@ -416,8 +416,8 @@ 0.0, 0.0, 0.0, - -1.0185636105756097, - -1.0254304563542203e-16 + -1.0185648319759828, + 1.0258838665675256e-17 ] ] }, @@ -429,44 +429,44 @@ ], "complex128", [ - -16.897145536855533, - -1.9145370420601113e-15, - -0.0943405753116554, - -2.757923867777417, - 5.933178282457355, - -3.2321947014525394, - -0.5441075198384925, - 1.839478090526431, + -16.897150927430516, + -2.6017641975795215e-16, + -0.09434037197325423, + -2.7579242351060214, + 5.933178391348682, + -3.232194911981139, + -0.5441074546487492, + 1.8394781274620724, 0.0, 0.0, - -0.0943405753116554, - 2.757923867777417, - -10.624944933649648, - -4.395893584003955e-16, - -2.718629458416711, - -4.019033353135653, - 1.4974471464784627, - -1.6864955805451378, + -0.09434037197325423, + 2.7579242351060214, + -10.62495074430838, + 1.2088707356010873e-15, + -2.7186295073761575, + -4.019033269274034, + 1.4974471073879394, + -1.6864954399099117, 0.0, 0.0, - 5.933178282457355, - 3.2321947014525394, - -2.718629458416711, - 4.019033353135653, - -15.667381975450114, - -8.341871885081329e-16, - -0.47702080755437315, - -2.12990090315557, + 5.933178391348682, + 3.232194911981139, + -2.7186295073761575, + 4.019033269274034, + -15.667387849263584, + -1.3276188676522009e-16, + -0.47702061801028256, + -2.1299010107244714, 0.0, 0.0, - -0.5441075198384925, - -1.839478090526431, - 1.4974471464784627, - 1.6864955805451378, - -0.47702080755437315, - 2.12990090315557, - -12.430207961404934, - -1.0901226035499738e-15, + -0.5441074546487492, + -1.8394781274620724, + 1.4974471073879394, + 1.6864954399099117, + -0.47702061801028256, + 2.1299010107244714, + -12.430213033226899, + -1.0738961507231135e-15, 0.0, 0.0, 0.0, @@ -477,8 +477,8 @@ 0.0, 0.0, 0.0, - -1.0185636105755875, - -5.032546686255804e-18 + -1.0185648319759484, + -1.641134684363519e-16 ] ] } @@ -505,5 +505,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json index 75eb23a3a..9b2afcfb2 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d1-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -257,43 +257,43 @@ "complex128", [ 151.45705069053088, - -7.080633960811739e-16, + -7.198644526825267e-16, 13.132824555674796, -0.5614455010302541, - 8.980479444035874, - 0.6017855290001975, + 8.980479444035879, + 0.6017855290001968, 6.439145608126719, - 0.225099543178911, + 0.22509954317891062, 0.0, 0.0, 13.132824555674796, 0.5614455010302541, - 132.6317266447504, - -9.994019809270734e-17, + 132.63172664475042, + 1.1801056601352897e-16, 4.566321564990767, - -0.02541580046416209, - 3.2125704910038393, - -0.4063341197003008, + -0.025415800464161642, + 3.212570491003842, + -0.40633411970030137, 0.0, 0.0, - 8.980479444035874, - -0.6017855290001975, + 8.980479444035879, + -0.6017855290001968, 4.566321564990767, - 0.02541580046416209, - 128.49883456337955, - -6.19555471571027e-16, - 2.252914065106622, - 0.05671240800259808, + 0.025415800464161642, + 128.49883456337952, + -7.552676224865853e-16, + 2.252914065106625, + 0.0567124080025986, 0.0, 0.0, 6.439145608126719, - -0.225099543178911, - 3.2125704910038393, - 0.4063341197003008, - 2.252914065106622, - -0.05671240800259808, - 127.7313013664073, - 5.9005283006764484e-18, + -0.22509954317891062, + 3.212570491003842, + 0.40633411970030137, + 2.252914065106625, + -0.0567124080025986, + 127.73130136640725, + 1.1801056601352897e-16, 0.0, 0.0, 0.0, @@ -304,8 +304,8 @@ 0.0, 0.0, 0.0, - 127.13052719579636, - -2.3602113202705794e-17 + 127.13052719579639, + -2.065184905236757e-16 ] ] }, @@ -317,44 +317,44 @@ ], "complex128", [ - 151.52495114899637, - -4.248380376487042e-16, - 12.612168165022293, - -0.04301483929408995, - 8.477820368266775, - -0.36062883413552316, - 6.047697628744011, - 0.13810937321912736, - 0.0, - 0.0, - 12.612168165022293, - 0.04301483929408995, + 151.5249511489964, + -7.021628677804975e-16, + 12.612168165022295, + -0.04301483929409028, + 8.477820368266778, + -0.36062883413552294, + 6.047697628744014, + 0.13810937321912686, + 0.0, + 0.0, + 12.612168165022295, + 0.04301483929409028, 132.77539754630862, - 3.776338112432928e-16, - 4.911345267403796, - 0.06630191106418634, + 1.6816505656927879e-16, + 4.911345267403802, + 0.06630191106418691, 3.7262991109352677, - -0.2906517396850756, + -0.2906517396850764, 0.0, 0.0, - 8.477820368266775, - 0.36062883413552316, - 4.911345267403796, - -0.06630191106418634, + 8.477820368266778, + 0.36062883413552294, + 4.911345267403802, + -0.06630191106418691, 128.83294526281125, - 1.6521479241894055e-16, - 2.2856274408021884, - 0.2008403440757329, + 1.5341373581758765e-16, + 2.2856274408021897, + 0.2008403440757317, 0.0, 0.0, - 6.047697628744011, - -0.13810937321912736, + 6.047697628744014, + -0.13810937321912686, 3.7262991109352677, - 0.2906517396850756, - 2.2856274408021884, - -0.2008403440757329, + 0.2906517396850764, + 2.2856274408021897, + -0.2008403440757317, 126.8389803857667, - 4.720422640541159e-17, + 1.7701584902029344e-17, 0.0, 0.0, 0.0, @@ -366,7 +366,7 @@ 0.0, 0.0, 127.34252676404903, - 1.4161267921623475e-16 + 1.464068584605344e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json index 492a23c47..06cb5b206 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin1.json @@ -9,8 +9,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -178,7 +178,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1153.9467887947635 + "Etot": 1153.9467887947637 }, { "iteration": 2, @@ -243,49 +243,49 @@ "iteration": 12, "eff iteration": 12, "Etot": -463.16900422938625, - "delta_E": 0.8721850075396994 + "delta_E": 0.8721850075396178 }, { "iteration": 13, "eff iteration": 13, "Etot": -463.2350582525682, - "delta_E": 0.23155986122922576 + "delta_E": 0.23155986122912775 }, { "iteration": 14, "eff iteration": 14, "Etot": -463.2560699798752, - "delta_E": 0.0660540231819631 + "delta_E": 0.06605402318206105 }, { "iteration": 15, "eff iteration": 15, - "Etot": -463.26230306501685, - "delta_E": 0.02101172730680118 + "Etot": -463.2623030650172, + "delta_E": 0.021011727307091256 }, { "iteration": 16, "eff iteration": 16, - "Etot": -463.26416780586914, - "delta_E": 0.0062330851418957965 + "Etot": -463.2641678058697, + "delta_E": 0.006233085141799198 }, { "iteration": 17, "eff iteration": 17, "Etot": -463.2647258848212, - "delta_E": 0.001864740852265784 + "delta_E": 0.0018647408525558026 }, { "iteration": 18, "eff iteration": 18, - "Etot": -463.26489107446605, - "delta_E": 0.0005580789518642499 + "Etot": -463.2648910744655, + "delta_E": 0.0005580789514775489 }, { "iteration": 19, "eff iteration": 19, - "Etot": -463.2649443719524, - "delta_E": 0.0001651896449315076 + "Etot": -463.26494437195186, + "delta_E": 0.00016518964425478772 }, { "iteration": 20, @@ -296,392 +296,392 @@ { "iteration": 21, "eff iteration": 21, - "Etot": -463.26496626193006, - "delta_E": 1.7461458546072167e-05 + "Etot": -463.26496626193085, + "delta_E": 1.74614592227918e-05 }, { "iteration": 22, "eff iteration": 22, - "Etot": -463.26496879973763, - "delta_E": 4.428518882513556e-06 + "Etot": -463.2649687997366, + "delta_E": 4.428519752581772e-06 }, { "iteration": 23, "eff iteration": 23, - "Etot": -463.26496986866647, - "delta_E": 2.5378077767440417e-06 + "Etot": -463.26496986866556, + "delta_E": 2.5378058432589437e-06 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.2649702589729, - "delta_E": 1.068928695148601e-06 + "Etot": -463.2649702589741, + "delta_E": 1.0689289851713669e-06 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.2649703527213, - "delta_E": 3.9030645272314427e-07 + "Etot": -463.26497035272234, + "delta_E": 3.90308289534005e-07 }, { "iteration": 26, "eff iteration": 26, - "Etot": -463.26497040217066, + "Etot": -463.2649704021704, "delta_E": 9.374831265592334e-08 }, { "iteration": 27, "eff iteration": 27, "Etot": -463.2649704210935, - "delta_E": 4.9449461824975e-08 + "delta_E": 4.944820505965185e-08 }, { "iteration": 28, "eff iteration": 33, - "Etot": -463.26497042149595, - "delta_E": 1.892272878369997e-08 + "Etot": -463.2649704214987, + "delta_E": 1.89230188064671e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 259.00535849110264 + "Etot": 259.0053584911753 }, { "iteration": 2, "eff iteration": 2, - "Etot": 84.29475159057414 + "Etot": 84.29475159055644 }, { "iteration": 3, "eff iteration": 3, - "Etot": 41.35658617124285, - "delta_E": 174.71060690052795 + "Etot": 41.35658617125238, + "delta_E": 174.71060690061776 }, { "iteration": 4, "eff iteration": 4, - "Etot": 24.59272632364514, - "delta_E": 42.938165419332634 + "Etot": 24.59272632365004, + "delta_E": 42.938165419302706 }, { "iteration": 5, "eff iteration": 5, - "Etot": 16.555339047174208, - "delta_E": 16.763859847597715 + "Etot": 16.555339047179107, + "delta_E": 16.76385984760234 }, { "iteration": 6, "eff iteration": 6, - "Etot": 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0.00015278240093236404 + "Etot": -1.991412329048187, + "delta_E": 0.00015278240096861778 }, { "iteration": 42, "eff iteration": 42, - "Etot": -1.9914789592865378, - "delta_E": 6.954956754429015e-05 + "Etot": -1.9914789593012319, + "delta_E": 6.954956755637474e-05 }, { "iteration": 43, "eff iteration": 43, - "Etot": -1.9915291548977607, - "delta_E": 6.663025286840802e-05 + "Etot": -1.9915291549121827, + "delta_E": 6.663025290466175e-05 }, { "iteration": 44, "eff iteration": 44, - "Etot": -1.9915567670068053, - "delta_E": 5.019561102592953e-05 + "Etot": -1.9915567670214993, + "delta_E": 5.019561105916007e-05 }, { "iteration": 45, "eff iteration": 45, - "Etot": -1.9915698433200408, - "delta_E": 2.76121091664386e-05 + "Etot": -1.991569843334735, + "delta_E": 2.761210917549999e-05 }, { "iteration": 46, "eff iteration": 46, - "Etot": -1.9915776901631308, - "delta_E": 1.3076313236025178e-05 + "Etot": -1.991577690177553, + "delta_E": 1.307631325113049e-05 }, { "iteration": 47, "eff iteration": 47, - "Etot": -1.9915828232355886, - "delta_E": 7.846843036586731e-06 + "Etot": -1.9915828232500103, + "delta_E": 7.84684301543913e-06 }, { "iteration": 48, "eff iteration": 48, - "Etot": -1.9915856145246507, - "delta_E": 5.133072386815176e-06 + "Etot": -1.991585614539345, + "delta_E": 5.133072356604553e-06 }, { "iteration": 49, "eff iteration": 49, - "Etot": -1.991586750282642, - "delta_E": 2.791289261194569e-06 + "Etot": -1.9915867502970643, + "delta_E": 2.791289348805429e-06 }, { "iteration": 50, "eff iteration": 50, - "Etot": -1.9915874577097779, - "delta_E": 1.1357578347306408e-06 + "Etot": -1.9915874577242, + "delta_E": 1.1357577169088862e-06 }, { "iteration": 51, "eff iteration": 51, - "Etot": -1.9915879875581437, - "delta_E": 7.07427116340997e-07 + "Etot": -1.9915879875725657, + "delta_E": 7.074272160363237e-07 }, { "iteration": 52, "eff iteration": 52, - "Etot": -1.9915883189832753, - "delta_E": 5.29848339172032e-07 + "Etot": -1.9915883189979693, + "delta_E": 5.298483089613278e-07 }, { "iteration": 53, "eff iteration": 53, - "Etot": -1.9915885490138923, - "delta_E": 3.3142529643959293e-07 + "Etot": -1.9915885490285863, + "delta_E": 3.31425251123523e-07 }, { "iteration": 54, "eff iteration": 54, - "Etot": -1.991588697346411, - "delta_E": 2.3003063624719085e-07 + "Etot": -1.9915886973608332, + "delta_E": 2.3003066947896552e-07 }, { "iteration": 55, "eff iteration": 55, - "Etot": -1.9915887675637545, - "delta_E": 1.4833241911738875e-07 + "Etot": -1.9915887675784485, + "delta_E": 1.483323889066818e-07 }, { "iteration": 56, "eff iteration": 56, - "Etot": -1.991588800915115, - "delta_E": 7.021749671677996e-08 + "Etot": -1.9915888009295368, + "delta_E": 7.021755713819114e-08 }, { "iteration": 57, "eff iteration": 57, - "Etot": -1.9915888186569373, - "delta_E": 3.335111673697278e-08 + "Etot": -1.9915888186716313, + "delta_E": 3.3351092568409395e-08 } ] }, @@ -695,44 +695,44 @@ ], "complex128", [ - -16.79123912855749, - -1.106349056376834e-16, - 0.8499698463061713, - -0.41231513611576504, - 3.5130212162557473, - -1.7174915721018031, - 7.089241755626939, - 0.11553680846142401, + -16.791239128282093, + 9.912887545136434e-16, + 0.8499698463022156, + -0.4123151360833775, + 3.5130212162037244, + -1.7174915721573534, + 7.089241755664183, + 0.11553680844672223, 0.0, 0.0, - 0.8499698463061713, - 0.41231513611576504, - -12.642385186742242, - -1.6078939619343323e-16, - -1.3483285511619822, - 1.446662515090141, - 0.029143471548933184, - -0.9424838526971079, + 0.8499698463022156, + 0.4123151360833775, + -12.642385186563233, + 7.37566037584556e-16, + -1.3483285511624048, + 1.4466625151284327, + 0.02914347154299343, + -0.9424838526791904, 0.0, 0.0, - 3.5130212162557473, - 1.7174915721018031, - -1.3483285511619822, - -1.446662515090141, - -10.523341591113304, - -9.145818866048496e-17, - -3.5120960604613707, - -2.6510337219592057, + 3.5130212162037244, + 1.7174915721573534, + -1.3483285511624048, + -1.4466625151284327, + -10.523341590866261, + -2.5873816598466225e-15, + -3.5120960604278246, + -2.6510337219894606, 0.0, 0.0, - 7.089241755626939, - -0.11553680846142401, - 0.029143471548933184, - 0.9424838526971079, - -3.5120960604613707, - 2.6510337219592057, - -15.661843556281058, - -3.1435064521853777e-15, + 7.089241755664183, + -0.11553680844672223, + 0.02914347154299343, + 0.9424838526791904, + -3.5120960604278246, + 2.6510337219894606, + -15.661843556111684, + 1.4648061506429285e-15, 0.0, 0.0, 0.0, @@ -743,8 +743,8 @@ 0.0, 0.0, 0.0, - -0.9957944137117024, - -2.241566908443501e-16 + -0.9957944137189804, + -3.706704207510042e-16 ] ] } @@ -780,5 +780,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json index d6e35c31d..7d1d913da 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,120 +235,120 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.26504491880274 + "Etot": -463.2650449188008 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.2650451494652 + "Etot": -463.26504514946464 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.26504520931286, - "delta_E": 2.306624538662467e-07 + "Etot": -463.2650452093159, + "delta_E": 2.3066371063156985e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -463.26504523732996, - "delta_E": 5.984764809147535e-08 + "delta_E": 5.985132171319128e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.26504524184793, - "delta_E": 2.801706936386765e-08 + "Etot": -463.26504524184764, + "delta_E": 2.8013879113430278e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -463.2650452436294, - "delta_E": 4.517877990613093e-09 + "Etot": -463.26504524362855, + "delta_E": 4.517781316357654e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.004292191150174 + "Etot": -2.004292207936332 }, { "iteration": 2, "eff iteration": 2, - "Etot": -2.004311968155936 + "Etot": -2.0043119849401894 }, { "iteration": 3, "eff iteration": 3, - "Etot": -2.0043266714541392, - "delta_E": 1.977700597654337e-05 + "Etot": -2.004326688235944, + "delta_E": 1.9777003919194312e-05 }, { "iteration": 4, "eff iteration": 4, - "Etot": -2.004335587555769, - "delta_E": 1.4703298005510291e-05 + "Etot": -2.0043356043367573, + "delta_E": 1.4703295724602026e-05 }, { "iteration": 5, "eff iteration": 5, - "Etot": -2.004340052801546, - "delta_E": 8.916101668885718e-06 + "Etot": -2.004340069582806, + "delta_E": 8.916100690058771e-06 }, { "iteration": 6, "eff iteration": 6, - "Etot": -2.004341898516788, - "delta_E": 4.4652458521746336e-06 + "Etot": -2.004341915298048, + "delta_E": 4.4652460666705435e-06 }, { "iteration": 7, "eff iteration": 7, - "Etot": -2.004343286978738, - "delta_E": 1.8457153090818879e-06 + "Etot": -2.004343303759182, + "delta_E": 1.8457152788711837e-06 }, { "iteration": 8, "eff iteration": 8, - "Etot": -2.0043440235985184, - "delta_E": 1.38846197659655e-06 + "Etot": -2.004344040378146, + "delta_E": 1.3884611065282244e-06 }, { "iteration": 9, "eff iteration": 9, - "Etot": -2.0043445803423436, - "delta_E": 7.366197839278386e-07 + "Etot": -2.0043445971214275, + "delta_E": 7.366190679341239e-07 }, { "iteration": 10, "eff iteration": 10, - "Etot": -2.0043449003294422, - "delta_E": 5.567435914098031e-07 + "Etot": -2.0043449171079817, + "delta_E": 5.567430355328235e-07 }, { "iteration": 11, "eff iteration": 11, - "Etot": -2.0043450988057385, - "delta_E": 3.199873453214952e-07 + "Etot": -2.0043451155840057, + "delta_E": 3.1998681965521985e-07 }, { "iteration": 12, "eff iteration": 12, - "Etot": -2.004345224717982, - "delta_E": 1.9847620753092834e-07 + "Etot": -2.0043452414959773, + "delta_E": 1.9847592959244128e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -2.0043453015446984, - "delta_E": 1.259120761846562e-07 + "Etot": -2.0043453183226934, + "delta_E": 1.2591194023648444e-07 }, { "iteration": 14, "eff iteration": 14, - "Etot": -2.0043453559582143, - "delta_E": 7.682696150291014e-08 + "Etot": -2.0043453727359375, + "delta_E": 7.682674398583425e-08 } ] }, @@ -362,44 +362,44 @@ ], "complex128", [ - -16.791480745954168, - -6.774544055214149e-16, - 0.8499702984270707, - -0.4123157315153969, - 3.513023506316474, - -1.717495651203999, - 7.089242309423309, - 0.11553987034371986, + -16.79148076761003, + 1.357121509155583e-16, + 0.849970298672838, + -0.41231573178639536, + 3.5130235073484406, + -1.7174956510320998, + 7.08924231000148, + 0.11553987140700649, 0.0, 0.0, - 0.8499702984270707, - 0.4123157315153969, - -12.64261167815817, - 2.1536928297469036e-16, - -1.3483244987719223, - 1.4466514782396183, - 0.029136026234430512, - -0.9424828164232459, + 0.849970298672838, + 0.41231573178639536, + -12.642611697124496, + -5.310475470608803e-16, + -1.3483244985376825, + 1.446651477296344, + 0.02913602575144045, + -0.9424828165292282, 0.0, 0.0, - 3.513023506316474, - 1.717495651203999, - -1.3483244987719223, - -1.4466514782396183, - -10.523596420915279, - -1.2214093582400247e-15, - -3.512092618888203, - -2.6510248796679976, + 3.5130235073484406, + 1.7174956510320998, + -1.3483244985376825, + -1.446651477296344, + -10.523596442074542, + -1.187481320511135e-15, + -3.5120926188753643, + -2.6510248789903046, 0.0, 0.0, - 7.089242309423309, - -0.11553987034371986, - 0.029136026234430512, - 0.9424828164232459, - -3.512092618888203, - 2.6510248796679976, - -15.662087083326103, - -1.0820093771365439e-15, + 7.08924231000148, + -0.11553987140700649, + 0.02913602575144045, + 0.9424828165292282, + -3.5120926188753643, + 2.6510248789903046, + -15.662087103358521, + -3.0210704899463428e-15, 0.0, 0.0, 0.0, @@ -410,8 +410,8 @@ 0.0, 0.0, 0.0, - -1.0021726961199535, - 3.841262065776083e-17 + -1.0021727045088626, + 8.011267497452679e-17 ] ] }, @@ -423,44 +423,44 @@ ], "complex128", [ - -16.79148074595417, - 2.0567028958045347e-15, - 0.8499702984270716, - -0.4123157315153956, - 3.513023506316474, - -1.7174956512039994, - 7.089242309423302, - 0.11553987034371101, + -16.791480767610025, + 4.985946414071598e-16, + 0.8499702986728388, + -0.412315731786394, + 3.513023507348446, + -1.7174956510321016, + 7.089242310001483, + 0.11553987140700162, 0.0, 0.0, - 0.8499702984270716, - 0.4123157315153956, - -12.64261167815817, - 6.9773747155499e-16, - -1.3483244987719236, - 1.4466514782396154, - 0.029136026234428826, - -0.9424828164232446, + 0.8499702986728388, + 0.412315731786394, + -12.642611697124492, + 4.867935848058069e-16, + -1.348324498537685, + 1.4466514772963415, + 0.029136025751437943, + -0.9424828165292306, 0.0, 0.0, - 3.513023506316474, - 1.7174956512039994, - -1.3483244987719236, - -1.4466514782396154, - -10.523596420915279, - -8.762284526504526e-16, - -3.512092618888203, - -2.6510248796679927, + 3.513023507348446, + 1.7174956510321016, + -1.348324498537685, + -1.4466514772963415, + -10.52359644207455, + -4.4401475462590266e-16, + -3.512092618875362, + -2.6510248789902997, 0.0, 0.0, - 7.089242309423302, - -0.11553987034371101, - 0.029136026234428826, - 0.9424828164232446, - -3.512092618888203, - 2.6510248796679927, - -15.662087083326094, - 9.588358488599228e-18, + 7.089242310001483, + -0.11553987140700162, + 0.029136025751437943, + 0.9424828165292306, + -3.512092618875362, + 2.6510248789902997, + -15.662087103358507, + -2.8484800371515567e-15, 0.0, 0.0, 0.0, @@ -471,8 +471,8 @@ 0.0, 0.0, 0.0, - -1.002172696119946, - 6.471310282261488e-18 + -1.002172704508866, + 5.232960471796464e-16 ] ] } @@ -499,5 +499,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json index d7e2cdc4b..0dd53c18c 100644 --- a/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json +++ b/tests/benchmarks/test_convergence_h2o0-ecutwfc_40d0-cell_size_1d2-dft_nspin2_dummy.json @@ -11,8 +11,8 @@ "nbnd": 5, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -235,7 +235,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1153.5692736421238 + "Etot": 1153.5692736421236 } ], "empty": [ @@ -256,44 +256,44 @@ ], "complex128", [ - 150.9374451371641, - -5.78251773466292e-16, - 12.673054722678813, - -0.30455582736395975, - 8.210606011892722, - -0.45680257629245524, + 150.93744513716408, + -5.797269055414609e-16, + 12.673054722678812, + -0.3045558273639595, + 8.210606011892725, + -0.4568025762924561, 5.962466049001624, - 0.10223278079641585, + 0.10223278079641539, 0.0, 0.0, - 12.673054722678813, - 0.30455582736395975, - 132.16464195062355, - 1.475132075169112e-16, + 12.673054722678812, + 0.3045558273639595, + 132.16464195062366, + -1.6521479241894055e-16, 4.4441577460071615, - 0.3058036855056442, + 0.30580368550564335, 3.4724238179531453, - -0.14428225680669374, + -0.1442822568066941, 0.0, 0.0, - 8.210606011892722, - 0.45680257629245524, + 8.210606011892725, + 0.4568025762924561, 4.4441577460071615, - -0.3058036855056442, - 129.40342827106753, - -1.1801056601352897e-17, - 2.0950215621079282, - -0.12131587151357538, + -0.30580368550564335, + 129.40342827106755, + -3.540316980405868e-17, + 2.095021562107929, + -0.12131587151357599, 0.0, 0.0, 5.962466049001624, - -0.10223278079641585, + -0.10223278079641539, 3.4724238179531453, - 0.14428225680669374, - 2.0950215621079282, - 0.12131587151357538, - 128.55530692666323, - -3.540316980405868e-16, + 0.1442822568066941, + 2.095021562107929, + 0.12131587151357599, + 128.55530692666326, + -2.891258867331459e-16, 0.0, 0.0, 0.0, @@ -305,7 +305,7 @@ 0.0, 0.0, 127.44324607680234, - -2.950264150338223e-16 + -2.8322535843246945e-16 ] ] }, @@ -317,44 +317,44 @@ ], "complex128", [ - 151.24387399860163, - -8.496760752974086e-16, + 151.24387399860166, + -7.113824432503044e-16, 12.42538135529447, - -0.14529641095823134, + -0.1452964109582309, 7.982396285826408, - -0.41321892762398427, - 6.384165501597424, - -0.10859861995029002, + -0.4132189276239845, + 6.384165501597428, + -0.10859861995029069, 0.0, 0.0, 12.42538135529447, - 0.14529641095823134, - 132.49752329813552, - 0.0, + 0.1452964109582309, + 132.49752329813555, + -1.357121509155583e-16, 3.916183961523532, - -0.331343581312334, - 2.8350848568714184, - 0.2271075379576349, + -0.3313435813123337, + 2.8350848568714158, + 0.22710753795763516, 0.0, 0.0, 7.982396285826408, - 0.41321892762398427, + 0.4132189276239845, 3.916183961523532, - 0.331343581312334, + 0.3313435813123337, 129.17409519920335, - -1.7701584902029344e-17, - 1.6252526144713824, - 0.4068063552839053, + -6.933120753294826e-17, + 1.6252526144713841, + 0.4068063552839045, 0.0, 0.0, - 6.384165501597424, - 0.10859861995029002, - 2.8350848568714184, - -0.2271075379576349, - 1.6252526144713824, - -0.4068063552839053, + 6.384165501597428, + 0.10859861995029069, + 2.8350848568714158, + -0.22710753795763516, + 1.6252526144713841, + -0.4068063552839045, 127.89844815177584, - -1.7775341505787802e-16, + -2.0061796222299925e-16, 0.0, 0.0, 0.0, @@ -366,7 +366,7 @@ 0.0, 0.0, 127.51151373406542, - 1.9250473580956913e-16 + 1.2686135846454364e-16 ] ] } @@ -393,5 +393,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_dftbands_si0-dft_bands-bands.json b/tests/benchmarks/test_dftbands_si0-dft_bands-bands.json index 4c181d0ba..7ebd02b2d 100644 --- a/tests/benchmarks/test_dftbands_si0-dft_bands-bands.json +++ b/tests/benchmarks/test_dftbands_si0-dft_bands-bands.json @@ -1429,5 +1429,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_dftbands_si0-dft_bands-projwfc.json b/tests/benchmarks/test_dftbands_si0-dft_bands-projwfc.json index 1242c6dd9..173ab88b2 100644 --- a/tests/benchmarks/test_dftbands_si0-dft_bands-projwfc.json +++ b/tests/benchmarks/test_dftbands_si0-dft_bands-projwfc.json @@ -22107,5 +22107,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_dftbands_si0-dft_bands-scf.json b/tests/benchmarks/test_dftbands_si0-dft_bands-scf.json index 72994a059..63d082699 100644 --- a/tests/benchmarks/test_dftbands_si0-dft_bands-scf.json +++ b/tests/benchmarks/test_dftbands_si0-dft_bands-scf.json @@ -195,5 +195,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_dftph_tio20-eps.json b/tests/benchmarks/test_dftph_tio20-eps.json index 1173a8357..b27ea31eb 100644 --- a/tests/benchmarks/test_dftph_tio20-eps.json +++ b/tests/benchmarks/test_dftph_tio20-eps.json @@ -123,15 +123,15 @@ ], "float64", [ - 10.19076547377, + 10.190765472, 0.0, 0.0, 0.0, - 10.19076547377, + 10.190765472, 0.0, 0.0, 0.0, - 11.767942283925 + 11.767942282 ] ] } @@ -155,5 +155,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPhCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_dftph_tio20-eps_metadata.json b/tests/benchmarks/test_dftph_tio20-eps_metadata.json index bff054e74..c4168fbe8 100644 --- a/tests/benchmarks/test_dftph_tio20-eps_metadata.json +++ b/tests/benchmarks/test_dftph_tio20-eps_metadata.json @@ -1 +1 @@ -{"output_files": ["TMP/_ph0/kc.phsave/control_ph.xml", "TMP/_ph0/kc.phsave/dynmat.1.0.xml", "TMP/_ph0/kc.phsave/dynmat.1.1.xml", "TMP/_ph0/kc.phsave/dynmat.1.10.xml", "TMP/_ph0/kc.phsave/dynmat.1.11.xml", "TMP/_ph0/kc.phsave/dynmat.1.12.xml", "TMP/_ph0/kc.phsave/dynmat.1.13.xml", "TMP/_ph0/kc.phsave/dynmat.1.2.xml", "TMP/_ph0/kc.phsave/dynmat.1.3.xml", "TMP/_ph0/kc.phsave/dynmat.1.4.xml", "TMP/_ph0/kc.phsave/dynmat.1.5.xml", "TMP/_ph0/kc.phsave/dynmat.1.6.xml", "TMP/_ph0/kc.phsave/dynmat.1.7.xml", "TMP/_ph0/kc.phsave/dynmat.1.8.xml", "TMP/_ph0/kc.phsave/dynmat.1.9.xml", "TMP/_ph0/kc.phsave/patterns.1.xml", "TMP/_ph0/kc.phsave/status_run.xml", "TMP/_ph0/kc.phsave/tensors.xml", "eps.pho", "tio2.dynG"]} \ No newline at end of file +{"output_files": ["TMP/_ph0/kc.phsave/control_ph.xml", "TMP/_ph0/kc.phsave/patterns.1.xml", "TMP/_ph0/kc.phsave/status_run.xml", "TMP/_ph0/kc.phsave/tensors.xml", "eps.pho"]} \ No newline at end of file diff --git a/tests/benchmarks/test_dftph_tio20-scf.json b/tests/benchmarks/test_dftph_tio20-scf.json index a3f9cce00..bab432ad6 100644 --- a/tests/benchmarks/test_dftph_tio20-scf.json +++ b/tests/benchmarks/test_dftph_tio20-scf.json @@ -426,5 +426,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_run_convergence_ml.json b/tests/benchmarks/test_run_convergence_ml.json index bc30d3721..858dd7463 100644 --- a/tests/benchmarks/test_run_convergence_ml.json +++ b/tests/benchmarks/test_run_convergence_ml.json @@ -10,606 +10,606 @@ ], "float64", [ - 0.5621286505682822, - 0.5643655859453988, - 0.5108461139972755, - 0.4991176329326409, - 0.5241218940300235, - 0.5392817024613711, - 0.5407638182830545, - 0.5663722253368862, - 0.496118915766764, - 0.4958787163476829, - 0.5236508865201634, - 0.6144958314413196, - 0.529074002668066, - 0.5590035593599818, - 0.49855831715256804, - 0.4964046971392638, - 0.5241636266032821, - 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+ -0.8314483530286362, + 1.0420792527076273e-10, + 7.259602928795833, + -3.559045013739114e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json index c6ad92623..009b60baf 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-nscf.json @@ -17,8 +17,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json index d6afb8684..ebdfdaa9c 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-init-wannier-scf.json @@ -13,8 +13,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json index a3cd23c17..cf04cad1f 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-emp-ki.json @@ -768,290 +768,290 @@ ], "float64", [ - 5.063261735189252, - 8.099267264810859, - 8.101971000000054, - 8.101971000000063, - 5.534388811809373, - 7.932385271303293, - 8.284043226019799, - 8.286476608306277, - 6.54458166810767, - 7.57897220980105, - 8.765749277264112, - 8.769355169353759, - 7.01289400010473, - 7.565152180848337, - 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-0.3327533219733582, + -5.587302055066072, + -3.3715764274118835e-17, + -0.8301052360190838, + 0.332753321973358, + -2.887443535734583, + 3.8471576355443166e-17, 3.3705952052691874e-05, -8.036352079666881e-06, -0.00024322109322117037, @@ -125279,14 +125279,14 @@ -1.4159286997508318e-05, -7.806678870821451e-05, -3.727465530340993e-06, - -2.530879157867163, - 0.6146750043824585, - -0.8301029740464555, - -0.33275452247852616, - -6.1089464898424195, - 6.551583956261696e-17, - -0.8301029740464554, - -0.33275452247852655, + -2.530885368103919, + 0.614677302075854, + -0.8301052360190835, + -0.3327533219733576, + -6.1089490660285035, + 3.0657944274519075e-18, + -0.830105236019083, + -0.332753321973358, -4.0659268836726025e-05, -1.0082260965905525e-05, -0.00022145981330118177, @@ -125297,14 +125297,14 @@ 3.59048169636604e-05, -0.00010187832115989728, -3.2773272453298915e-05, - -0.8301029740464546, - -0.3327545224785262, - -2.887439940721517, - 3.1401380595717926e-18, - -0.8301029740464555, - 0.3327545224785262, - -5.587301007175562, - -2.9528033382893574e-17, + -0.8301052360190821, + -0.3327533219733578, + -2.8874435357345836, + -9.111346489514407e-18, + -0.8301052360190831, + 0.3327533219733578, + -5.587302055066072, + -1.7384969051055918e-17, -19.98902507505472, -7.830541238519039e-18, -0.004912469229205873, @@ -125405,14 +125405,14 @@ -1.6829546652807338e-05, 7.215823353005251e-05, -3.151313728713697e-05, - -5.8677767470962525, - 2.1418132268262854e-17, - -0.7817144640584012, - 0.1902552192845441, - -2.8238342321472367, - -0.3209447261834299, - -0.7817144640584006, - 0.19025521928454436, + -5.86778031229876, + 1.4479238364355626e-17, + -0.7817179000179278, + 0.19025393109628735, + -2.8238440020926094, + -0.32094834844705306, + -0.781717900017927, + 0.19025393109628766, -3.153319588022091e-05, 1.9201646523258982e-05, -0.0002463267983380663, @@ -125423,14 +125423,14 @@ 4.899749685404713e-06, 7.121938214623708e-05, -5.016955440174266e-05, - -0.7817144640584016, - -0.19025521928454422, - -5.713970697996283, + -0.7817179000179283, + -0.19025393109628758, + -5.713973935314787, -3.4626135243849647e-18, - -0.7817144640584007, - 0.19025521928454378, - -2.926921534772437, - -7.798355486389838e-19, + -0.7817179000179275, + 0.19025393109628713, + -2.9269312206541387, + 7.893781831245052e-18, 3.467334976685492e-05, -4.096896762338694e-06, -0.0002520660712251205, @@ -125441,14 +125441,14 @@ -7.218341914596748e-06, -7.872507060221902e-05, -1.5005820641219001e-06, - -2.823834232147236, - 0.3209447261834298, - -0.781714464058401, - -0.19025521928454386, - -5.862314747096253, - -3.2384086442741053e-17, - -0.7817144640584007, - -0.190255219284544, + -2.8238440020926086, + 0.320948348447053, + -0.7817179000179272, + -0.19025393109628716, + -5.862318312298761, + -6.70785559622772e-17, + -0.7817179000179272, + -0.19025393109628724, -3.648102626698727e-05, -5.672776580471844e-06, -0.00024632679833806634, @@ -125459,14 +125459,14 @@ 1.905903668291303e-05, -8.499718676169415e-05, -1.9096146856338577e-05, - -0.7817144640584014, - -0.19025521928454386, - -2.926921534772435, - -7.081760676210978e-18, - -0.7817144640584016, - 0.19025521928454375, - -5.713970697996283, - -3.8285317575988225e-18, + -0.7817179000179275, + -0.19025393109628716, + -2.926931220654136, + -1.570116794747074e-17, + -0.7817179000179274, + 0.1902539310962871, + -5.713973935314787, + -1.2502149137482857e-17, -19.99147799999999, 7.6149550081689605e-34, 5.36341262201423e-18, @@ -125567,14 +125567,14 @@ 3.061616997868383e-21, 7.9e-05, -6.2456986756515e-21, - -5.765742, - -6.543578346945047e-34, - -0.7643309999999998, - 1.0422850525019216e-16, - -2.942629000000005, - 4.9753634914740986e-33, - -0.7643310000000002, - 1.0422850525019216e-16, + -5.765746, + 2.4271300763250726e-33, + -0.7643350000000005, + 1.0422899510891182e-16, + -2.942641000000004, + 8.827223380248571e-33, + -0.7643350000000004, + 1.0422899510891182e-16, -3.5e-05, -2.694222958124177e-21, -0.000255, @@ -125585,14 +125585,14 @@ -4.5311931568452074e-21, 7.900000000000001e-05, 1.592040838891559e-20, - -0.7643309999999993, - -1.0422850525019211e-16, - -5.760280000000002, - 4.44935651793167e-33, - -0.7643310000000002, - -1.0422850525019204e-16, - -2.942629000000006, - -1.481356668710475e-32, + -0.7643349999999995, + -1.0422899510891179e-16, + -5.760284000000002, + 7.530844428951248e-33, + -0.7643349999999999, + -1.0422899510891172e-16, + -2.942641000000004, + -2.0976542509143905e-32, 3.5e-05, 1.5920408388915593e-21, -0.00025499999999999996, @@ -125603,14 +125603,14 @@ 3.061616997868383e-21, -7.900000000000001e-05, 6.245698675651502e-21, - -2.9426290000000055, - -5.4577601291361306e-33, - -0.7643309999999991, - 1.0422850525019205e-16, - -5.76028, - -5.8062204359303607e-33, - -0.764331, - 1.0422850525019215e-16, + -2.9426410000000036, + -2.0094827706479124e-32, + -0.7643349999999994, + 1.0422899510891168e-16, + -5.760284, + -2.7247325249107833e-33, + -0.7643350000000005, + 1.042289951089118e-16, -3.5e-05, -2.694222958124177e-21, -0.00025499999999999996, @@ -125621,14 +125621,14 @@ -4.5311931568452074e-21, -7.900000000000001e-05, -1.592040838891559e-20, - -0.7643309999999992, - -1.0422850525019197e-16, - -2.9426290000000046, - 5.9353191981296115e-33, - -0.7643309999999998, - -1.042285052501921e-16, - -5.76028, - -2.0867682308325114e-33 + -0.764334999999999, + -1.0422899510891166e-16, + -2.942641000000003, + 5.0686507231553554e-33, + -0.7643350000000003, + -1.0422899510891175e-16, + -5.7602839999999995, + -2.8571402085874058e-33 ] ] }, diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json index 5f3fc159e..78e931524 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-bands.json @@ -342,8 +342,8 @@ "__ase_objtype__": "bandpath" }, "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json index c16ff5b9f..7a9a97aeb 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_1-wann.json @@ -3724,7 +3724,7 @@ "Im/Re ratio": [], "centers": [ [ - 0.0, + -0.0, -0.0, -0.0 ], @@ -5870,7 +5870,7 @@ -8.6158599, -8.7523723, -8.7523723, - -8.7397373, + -8.7397372, -8.6618171, -8.616538, -8.7630874, @@ -5907,8 +5907,8 @@ -8.828467, -8.7890727, -8.7245969, - -8.6231063, - -8.83853, + -8.6231062, + -8.8385301, -8.83853, -8.7942306, -8.7348738, @@ -5971,7 +5971,7 @@ -8.9126182, -8.9126182, -8.8831449, - -8.8217185, + -8.8217186, -8.663058, -8.9143029, -8.9143029, @@ -5990,7 +5990,7 @@ -8.6730144, -8.9186878, -8.9144798, - -8.9144798, + -8.9144797, -8.8307955, -8.6753791, -8.9231295, @@ -6029,7 +6029,7 @@ -8.8524603, -8.6701671, -8.880755, - -8.8701347, + -8.8701346, -8.8701346, -8.8546128, -8.6660296, @@ -6102,21 +6102,21 @@ -8.6592588, -8.6592588, -8.6001014, - -8.5474024, + -8.5474023, -8.8528658, -8.646082, -8.646082, -8.6010152, -8.5335626, -8.8524407, - -8.6342583, - -8.6342583, + -8.6342584, + -8.6342584, -8.6031994, - -8.5233228, + -8.5233227, -8.8525865, -8.6239294, -8.6239294, - -8.6066343, + -8.6066342, -8.5168889, -8.8533829, -8.6152012, @@ -6198,7 +6198,7 @@ -8.7212954, -8.6376863, -8.6376863, - -8.9426649, + -8.9426648, -8.8126997, -8.7235419, -8.6421589, @@ -6253,7 +6253,7 @@ -8.6831675, -8.6488802, -8.6488802, - -9.0017758, + -9.0017757, -8.8534606, -8.6750925, -8.6463071, @@ -6377,7 +6377,7 @@ -8.7332058, -8.6137647, -8.5864435, - -8.5655293, + -8.5655294, -9.0319751, -8.7335379, -8.6141632, @@ -6467,7 +6467,7 @@ -8.8286385, -8.7125672, -8.6803877, - -8.569299, + -8.5692989, -8.9497346, -8.8358141, -8.7233693, @@ -6666,7 +6666,7 @@ -8.869306, -8.7562398, -8.7062806, - -8.6724084, + -8.6724083, -8.5912504, -8.8723286, -8.7498595, @@ -6770,7 +6770,7 @@ -8.5928861, -8.944508, -8.7473367, - -8.6969603, + -8.6969604, -8.6377351, -8.6005069, -8.9469625, @@ -6784,7 +6784,7 @@ -8.6434484, -8.6156868, -8.9518271, - -8.7530912, + -8.7530911, -8.6997182, -8.6464318, -8.623264, @@ -6813,7 +6813,7 @@ -8.7179502, -8.6618169, -8.6616686, - -8.967049, + -8.9670491, -8.7607597, -8.7231139, -8.6694848, @@ -6822,7 +6822,7 @@ -8.762779, -8.7286609, -8.6772966, - -8.6679429, + -8.6679428, -8.9724574, -8.7652258, -8.7345602, @@ -6832,7 +6832,7 @@ -8.7681435, -8.740793, -8.6926552, - -8.6740115, + -8.6740114, -8.9777283, -8.7715545, -8.7473519, @@ -6841,7 +6841,7 @@ -8.9801989, -8.775459, -8.7542374, - -8.7070262, + -8.7070263, 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@@ -8425,7 +8425,7 @@ -8.6106843, -8.8592277, -8.8227653, - -8.8018172, + -8.8018171, -8.6409794, -8.6162796, -8.8654772, @@ -8436,7 +8436,7 @@ -8.8711566, -8.8381289, -8.8272767, - -8.6476783, + -8.6476782, -8.6257491, -8.8762284, -8.8453394, @@ -8489,9 +8489,9 @@ -8.6454967, -8.6370851, -8.8965751, - -8.8923442, + -8.8923443, -8.8581125, - -8.6430116, + -8.6430115, -8.635803, -8.8966806, -8.8935337, @@ -8595,7 +8595,7 @@ -8.6357679, -8.8987554, -8.8887788, - -8.8598574, + -8.8598573, -8.6456195, -8.6369724, -8.8990755, @@ -8610,7 +8610,7 @@ -8.6384458, -8.899002, -8.8787771, - -8.861446, + -8.8614459, -8.650952, -8.6385549, -8.8984077, @@ -8632,7 +8632,7 @@ -8.8546684, -8.8537733, -8.6506548, - -8.6332765, + -8.6332766, -8.8915078, -8.8496318, -8.8464736, @@ -8651,7 +8651,7 @@ -8.883923, -8.8300389, -8.8167386, - -8.6400979, + -8.640098, -8.6174779, -8.8815825, -8.8209416, @@ -8676,7 +8676,7 @@ -8.8743509, -8.7739465, -8.7536848, - -8.6166247, + -8.6166248, -8.5866652, -8.8731046, 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712bc02f5..816c0c2ed 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_2-wann.json @@ -5833,7 +5833,7 @@ 7.6318475, 7.6318475, -5.1539694, - 7.4896607, + 7.4896606, 7.6157634, 7.6157634, -5.1490455, @@ -5852,7 +5852,7 @@ 7.1915772, 7.5254, 7.5254, - -5.1216336, + -5.1216335, 7.0992211, 7.4968823, 7.4968823, @@ -5860,23 +5860,23 @@ 7.000992, 7.4662529, 7.4662529, - -5.1032486, + -5.1032485, 6.897566, 7.4336503, 7.4336503, - -5.0928762, + -5.0928761, 6.7896314, 7.3992148, 7.3992148, - -5.0817148, + -5.0817147, 6.6778796, 7.363088, 7.363088, - -5.0697635, + -5.0697634, 6.5629973, 7.3254105, 7.3254105, - -5.0570223, + -5.0570222, 6.4456584, 7.2863213, 7.2863213, @@ -5902,8 +5902,8 @@ 7.0743328, -4.9641104, 5.7244739, - 7.0294925, - 7.0294925, + 7.0294924, + 7.0294924, -4.9459225, 5.6063836, 6.984104, @@ -5921,11 +5921,11 @@ 6.8456687, 6.8456687, -4.8657153, - 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20efc9263..4aa889b54 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-block_3-wann.json @@ -3696,24 +3696,24 @@ "Im/Re ratio": [], "centers": [ [ - 0.592324, - 0.592324, - 0.592324 + 0.592323, + 0.592323, + 0.592323 ], [ - 0.592324, - -0.592324, - -0.592324 + 0.592323, + -0.592323, + -0.592323 ], [ - -0.592324, - 0.592324, - -0.592324 + -0.592323, + 0.592323, + -0.592323 ], [ - -0.592324, - -0.592324, - 0.592324 + -0.592323, + -0.592323, + 0.592323 ] ], "spreads": [ @@ -5791,7 +5791,7 @@ 11.05826, 11.075441, 11.075441, - 7.8727716, + 7.8727715, 11.048034, 11.086489, 11.086489, @@ -5799,15 +5799,15 @@ 11.033959, 11.101829, 11.101829, - 7.9526724, + 7.9526723, 11.016267, 11.121335, 11.121335, - 8.0064801, + 8.00648, 10.995246, 11.144855, 11.144855, - 8.0689131, + 8.068913, 10.971228, 11.172209, 11.172209, @@ -5819,47 +5819,47 @@ 10.915708, 11.237596, 11.237596, - 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- 9.2053726, + 8.9228981, + 9.2053727, 17.461464, 17.461464, 8.9281098, - 9.1873262, + 9.1873263, 17.496043, 17.496043, 8.9332142, @@ -6195,7 +6195,7 @@ 9.1453467, 17.569024, 17.571516, - 8.9844256, + 8.9844255, 9.1608036, 17.539233, 17.543646, @@ -6203,75 +6203,75 @@ 9.180535, 17.501362, 17.508223, - 9.0252296, - 9.2044369, + 9.0252295, + 9.2044368, 17.455716, 17.465542, - 9.051445, + 9.0514449, 9.232385, 17.402652, 17.41595, - 9.0814079, - 9.2642367, + 9.0814078, + 9.2642366, 17.34257, 17.359839, - 9.1150132, + 9.1150131, 9.2998323, 17.2759, 17.297637, - 9.1521519, + 9.1521518, 9.3389981, 17.203094, 17.229802, - 9.1927138, + 9.1927137, 9.3815485, 17.124616, 17.156809, - 9.2365898, - 9.4272889, - 17.040928, + 9.2365897, + 9.4272888, + 17.040929, 17.079144, - 9.2836743, - 9.4760188, + 9.2836742, + 9.4760187, 16.952489, 16.997294, - 9.3338667, - 9.527535, + 9.3338666, + 9.5275349, 16.859738, 16.911737, - 9.3870724, + 9.3870723, 9.581635, 16.763093, 16.822937, - 9.4432039, - 9.6381206, + 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13.787036, + 13.787035, 14.262856, 11.530739, 11.581995, 13.665039, 14.161074, 11.616772, - 11.685756, - 13.54442, - 14.061969, + 11.685757, + 13.544419, + 14.06197, 11.700498, 11.789711, 13.425441, 13.966612, 11.780569, 11.893561, - 13.308454, + 13.308453, 13.876385, 11.855244, 11.996821, @@ -6365,12 +6365,12 @@ 13.79306, 11.922332, 12.098607, - 13.082978, + 13.082977, 13.718857, 11.97919, 12.197094, 12.977276, - 13.65644, + 13.656441, 12.022879, 12.288045, 12.881151, @@ -6397,7 +6397,7 @@ 13.64907, 11.870998, 12.314466, - 12.960669, + 12.960668, 13.701927, 11.772903, 12.306294, @@ -6412,7 +6412,7 @@ 13.200858, 13.904816, 11.446328, - 12.293629, + 12.293628, 13.288086, 13.982497, 11.335321, @@ -6435,18 +6435,18 @@ 12.265482, 13.762491, 14.40574, - 10.798417, + 10.798418, 12.25808, 13.863324, 14.492793, - 10.695933, + 10.695934, 12.250332, 13.965436, 14.579346, 10.595285, 12.242367, 14.068434, - 14.664893, + 14.664894, 10.496586, 12.23431, 14.171879, @@ -6456,7 +6456,7 @@ 14.275285, 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12.246561, 12.9834, 14.248919, 11.656914, @@ -7743,13 +7743,13 @@ 12.068147, 13.325065, 14.738256, - 11.373357, + 11.373358, 12.044279, 13.382135, 14.802282, 11.325283, 12.021585, - 13.438455, + 13.438454, 14.859937, 11.277026, 11.999814, @@ -7781,20 +7781,20 @@ 15.084714, 10.935506, 11.857535, - 13.821617, + 13.821618, 15.095894, 10.886265, 11.837582, 13.853729, 15.104222, - 10.836883, + 10.836884, 11.817776, 13.879982, 15.110862, 10.787332, 11.798232, 13.899493, - 15.117053, + 15.117052, 10.73757, 11.779093, 13.91141, @@ -7803,7 +7803,7 @@ 11.76053, 13.914995, 15.132945, - 10.637194, + 10.637195, 11.742727, 13.909721, 15.144734, @@ -7826,7 +7826,7 @@ 10.377491, 11.672104, 13.752577, - 15.25882, + 15.258821, 10.32319, 11.662989, 13.699047, @@ -7837,7 +7837,7 @@ 15.325479, 10.211193, 11.651023, - 13.576863, + 13.576862, 15.36103, 10.153219, 11.648381, @@ -7851,67 +7851,67 @@ 11.650087, 13.36874, 15.469239, - 9.9698207, + 9.9698206, 11.654466, 13.295765, 15.504058, - 9.9051681, + 9.905168, 11.661165, 13.222061, 15.5375, - 9.838631, + 9.8386309, 11.670123, 13.14818, 15.569196, - 9.7701828, + 9.7701826, 11.681249, 13.074625, 15.598829, - 9.6998382, + 9.699838, 11.694428, 13.001847, 15.626138, - 9.6276606, + 9.6276604, 11.709516, 12.930256, 15.650912, - 9.5537675, + 9.5537673, 11.726348, 12.86022, - 15.672994, - 9.4783359, - 11.744738, + 15.672995, + 9.4783357, + 11.744739, 12.792067, 15.692279, - 9.4016057, + 9.4016055, 11.764484, 12.72609, 15.708712, - 9.3238817, + 9.3238816, 11.785367, 12.662546, - 15.722292, - 9.245534, + 15.722293, + 9.2455339, 11.807154, 12.601661, 15.733067, - 9.1669956, + 9.1669955, 11.829604, - 12.543629, + 12.543628, 15.741132, - 9.0887584, - 11.852467, + 9.0887583, + 11.852468, 12.488614, 15.74663, - 9.0113673, + 9.0113672, 11.87549, 12.436757, 15.749747, - 8.935412, + 8.9354119, 11.898412, 12.388172, 15.750707, - 8.8615172, + 8.8615171, 11.920975, 12.342953, 15.74977, @@ -7927,7 +7927,7 @@ 11.983957, 12.228182, 15.738561, - 8.5996244, + 8.5996243, 12.002558, 12.197046, 15.733101, @@ -7967,7 +7967,7 @@ 12.078063, 12.081242, 15.702314, - 8.3747941, + 8.374794, 12.074175, 12.08684, 15.704221, @@ -7994,8 +7994,8 @@ 8.6031085, 12.006438, 12.193863, - 15.733504, - 8.6628795, + 15.733505, + 8.6628794, 11.990441, 12.222615, 15.739009, @@ -8006,7 +8006,7 @@ 8.7954822, 11.957768, 12.287855, - 15.747701, + 15.747702, 8.8668373, 11.941923, 12.323965, @@ -8014,140 +8014,140 @@ 8.9405318, 11.926966, 12.362166, - 15.75108, + 15.751081, 9.0157739, 11.913313, 12.402297, 15.749985, - 9.0917674, + 9.0917673, 11.901377, 12.444218, 15.746649, - 9.1677206, + 9.1677205, 11.891563, 12.487815, - 15.740816, - 9.2428549, + 15.740817, + 9.2428548, 11.884267, 12.532997, 15.73226, - 9.3164136, + 9.3164134, 11.879878, 12.579704, 15.720784, - 9.3876697, + 9.3876695, 11.87877, 12.627904, 15.706228, - 9.4559357, + 9.4559355, 11.881307, 12.677594, 15.688466, - 9.5205725, + 9.5205723, 11.887829, 12.728797, 15.667409, - 9.5809999, + 9.5809997, 11.898656, 12.781564, 15.643004, - 9.636707, + 9.6367068, 11.914072, 12.835964, 15.615236, - 9.6872637, + 9.6872635, 11.934316, 12.892085, 15.584128, - 9.7323301, + 9.7323299, 11.959575, 12.950027, - 15.54974, - 9.7716647, + 15.549741, + 9.7716645, 11.98997, 13.009897, 15.512175, - 9.8051301, + 9.8051299, 12.025546, 13.0718, 15.47157, - 9.832693, + 9.8326928, 12.066265, 13.135836, 15.428107, - 9.8544212, + 9.854421, 12.112001, 13.202095, 15.38201, - 9.8704755, + 9.8704753, 12.162537, 13.270644, 15.33355, - 9.881098, + 9.8810978, 12.21756, 13.341527, - 15.283047, - 9.8865987, + 15.283048, + 9.8865985, 12.276664, 13.414758, 15.230879, - 9.8873408, + 9.8873407, 12.339342, 13.490316, 15.177487, - 9.8837266, + 9.8837264, 12.404982, 13.568142, 15.123386, - 9.8761844, + 9.8761843, 12.472851, 13.648133, 15.069179, - 9.8651579, - 12.542087, + 9.8651578, + 12.542086, 13.730147, 15.015573, - 9.8510963, + 9.8510961, 12.611671, 13.813996, - 14.963396, - 9.834447, + 14.963397, + 9.8344469, 12.680417, 13.899449, 14.913618, - 9.8156495, + 9.8156494, 12.746946, 13.986237, - 14.867361, - 9.7951298, + 14.867362, + 9.7951297, 12.809687, 14.074051, 14.82591, - 9.7732965, + 9.7732964, 12.866895, 14.16255, 14.790684, - 9.7505365, + 9.7505364, 12.916713, 14.251368, - 14.763179, - 9.7272119, + 14.76318, + 9.7272118, 12.957294, 14.340115, - 14.744849, + 14.74485, 9.7036565, 12.986981, 14.428387, 14.736927, - 9.6801733, + 9.6801732, 13.004518, 14.515776, - 14.740217, - 9.6570315, + 14.740218, + 9.6570314, 13.009237, 14.601872, 14.754918, - 9.634465, + 9.6344649, 13.001149, 14.686277, 14.780537, @@ -8164,7 +8164,7 @@ 14.909558, 14.925651, 9.5533154, - 12.859326, + 12.859327, 14.964017, 14.999747, 9.5358174, @@ -8183,7 +8183,7 @@ 12.6059, 15.193275, 15.261431, - 9.477429, + 9.4774291, 12.53359, 15.246868, 15.317551, @@ -8211,7 +8211,7 @@ 12.151891, 15.453602, 15.5428, - 9.4095094, + 9.4095093, 12.016462, 15.50492, 15.60559, @@ -8220,27 +8220,27 @@ 15.556918, 15.667212, 9.3791029, - 11.745774, + 11.745773, 15.6098, 15.72796, 9.3641597, 11.611738, 15.663796, - 15.788151, - 9.3493521, + 15.788152, + 9.349352, 11.479232, 15.719157, 15.848124, 9.3346556, 11.348638, - 15.776137, + 15.776138, 15.908221, 9.3200494, 11.220255, 15.834987, 15.968781, 9.3055157, - 11.094311, + 11.09431, 15.895933, 16.030124, 9.2910401, @@ -8256,82 +8256,82 @@ 16.093121, 16.221586, 9.2478634, - 10.617529, + 10.617528, 16.163973, 16.288554, - 9.2335376, + 9.2335377, 10.505417, 16.237401, 16.357279, - 9.2192444, - 10.396215, + 9.2192445, + 10.396214, 16.313303, 16.427762, 9.2049882, 10.289965, - 16.3915, + 16.391501, 16.499926, - 9.1907762, + 9.1907763, 10.186732, 16.471731, 16.573611, - 9.1766187, + 9.1766188, 10.086606, - 16.553648, + 16.553649, 16.648572, 9.1625277, - 9.9897163, + 9.9897161, 16.636827, - 16.724484, + 16.724485, 9.1485156, - 9.8962342, + 9.8962339, 16.720762, 16.800943, - 9.1345935, - 9.806378, + 9.1345936, + 9.8063777, 16.804877, 16.877468, - 9.1207678, - 9.7204167, + 9.1207679, + 9.7204165, 16.888533, 16.953517, - 9.107036, - 9.6386723, - 16.971035, + 9.1070361, + 9.638672, + 16.971036, 17.028487, 9.0933811, - 9.5615203, + 9.5615201, 17.051649, 17.101732, 9.079765, - 9.4893908, + 9.4893907, 17.129607, 17.172573, 9.0661231, - 9.4227656, + 9.4227654, 17.204131, 17.24031, 9.0523637, - 9.3621692, + 9.3621691, 17.274439, 17.304239, 9.038382, - 9.3081447, + 9.3081446, 17.339767, 17.363663, 9.0241056, - 9.261197, + 9.2611969, 17.399379, 17.417913, 9.0095855, - 9.2216901, + 9.22169, 17.452587, 17.466356, 8.9951205, 9.189712, 17.49876, 17.508412, - 8.9813418, + 8.9813417, 9.1649795, 17.537342, 17.543566, @@ -8339,7 +8339,7 @@ 9.1468794, 17.567861, 17.571382, - 8.9595789, + 8.9595788, 9.134654, 17.589937, 17.591508, diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json index aa1e8622a..4f8344c25 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-nscf.json @@ -17,8 +17,8 @@ 8 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json index d6afb8684..ebdfdaa9c 100644 --- a/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json +++ b/tests/benchmarks/test_singlepoint_gaas_wan2odd0-postproc-wannier-scf.json @@ -13,8 +13,8 @@ 2 ], "pseudopotentials": { - "As": "As_ONCV_PBE-1.0.upf", - "Ga": "Ga_ONCV_PBE-1.0.upf" + "Ga": "Ga_ONCV_PBE-1.0.upf", + "As": "As_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json index 39f4408e1..b2ca4d553 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-ki.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -242,211 +242,211 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.17810376535294 + "Etot": -442.17810376535397 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.20942894050568467 + "Etot": -0.2094289551908522 }, { "iteration": 2, "eff iteration": 2, - "Etot": -0.4317618215501873 + "Etot": -0.43176183537057694 }, { "iteration": 3, "eff iteration": 3, - "Etot": -0.5304182945049929, - "delta_E": 0.22233288104433113 + "Etot": -0.5304183083637506, + "delta_E": 0.22233288017961592 }, { "iteration": 4, "eff iteration": 4, - "Etot": -0.5944305768975698, - "delta_E": 0.09865647295495258 + "Etot": -0.5944305906695233, + "delta_E": 0.0986564729932009 }, { "iteration": 5, "eff iteration": 5, - "Etot": -0.64785955550109, - "delta_E": 0.06401228239265042 + "Etot": -0.6478595689780721, + "delta_E": 0.06401228230595495 }, { "iteration": 6, "eff iteration": 6, - "Etot": -0.6799958883529849, - "delta_E": 0.05342897860340859 + "Etot": -0.6799959015616627, + "delta_E": 0.05342897830860046 }, { "iteration": 7, "eff iteration": 7, - "Etot": -0.704297618388066, - "delta_E": 0.03213633285185948 + "Etot": -0.7042976314427274, + "delta_E": 0.032136332583432785 }, { "iteration": 8, "eff iteration": 8, - "Etot": -0.7190579503867318, - "delta_E": 0.02430173003512552 + "Etot": -0.7190579634019367, + "delta_E": 0.024301729880986365 }, { "iteration": 9, "eff iteration": 9, - "Etot": -0.7286285145873859, - "delta_E": 0.01476033199874639 + "Etot": -0.7286285275498007, + "delta_E": 0.014760331959439002 }, { "iteration": 10, "eff iteration": 10, - "Etot": -0.7360289261571367, - "delta_E": 0.009570564200552273 + "Etot": -0.7360289390762853, + "delta_E": 0.009570564147792936 }, { "iteration": 11, "eff iteration": 11, - "Etot": -0.7419653934150284, - "delta_E": 0.007400411569743675 + "Etot": -0.7419654063194829, + "delta_E": 0.007400411526508597 }, { "iteration": 12, "eff iteration": 12, - "Etot": -0.7454932759193342, - "delta_E": 0.005936467257896937 + "Etot": -0.7454932888210676, + "delta_E": 0.0059364672431404765 }, { "iteration": 13, "eff iteration": 13, - "Etot": -0.7473234244177195, - "delta_E": 0.003527882504303369 + "Etot": -0.7473234373303375, + "delta_E": 0.0035278825016567894 }, { "iteration": 14, "eff iteration": 14, - "Etot": -0.7484093893892119, - "delta_E": 0.0018301484983558683 + "Etot": -0.7484094023083606, + "delta_E": 0.0018301485092649663 }, { "iteration": 15, "eff iteration": 15, - "Etot": -0.7490883657490469, - "delta_E": 0.001085964971534255 + "Etot": -0.7490883786698284, + "delta_E": 0.0010859649778054451 }, { "iteration": 16, "eff iteration": 16, - "Etot": -0.7494245634870662, - "delta_E": 0.0006789763598067346 + "Etot": -0.7494245764105687, + "delta_E": 0.0006789763616661973 }, { "iteration": 17, "eff iteration": 17, - "Etot": -0.7495854514135024, - "delta_E": 0.00033619773802132574 + "Etot": -0.7495854643359164, + "delta_E": 0.00033619774078295467 }, { "iteration": 18, "eff iteration": 18, - "Etot": -0.7496664750417831, - "delta_E": 0.00016088792633293185 + "Etot": -0.7496664879644692, + "delta_E": 0.00016088792531671997 }, { "iteration": 19, "eff iteration": 19, - "Etot": -0.7497152858020063, - "delta_E": 8.102362846869858e-05 + "Etot": -0.7497152987225155, + "delta_E": 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json index 07ecbe887..173c26f7c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_4-dft_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -103,7 +103,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -429.8526560682478, + "energy": -429.85265610090147, "odd_energy": 0.0, "homo_energy": -17.4646, "lumo_energy": null, @@ -123,7 +123,7 @@ -21.1917 ] ], - "lambda_ii": -17.464633299628034, + "lambda_ii": 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-31.188712037621965, + 1.0662050079991605e-15, + 0.0002974993862241972, + 0.0006540747350543144, + 0.0006107212431005531, + 0.0004396565964185522, + 0.00019401063536547073, + -0.0003047748406560814, + 0.0002974993862241972, + -0.0006540747350543144, + -21.19165885129892, + 1.1383842000170788e-15 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json index adcbdddd4..8d58b38e5 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -105,7 +105,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.18223839080616, + "energy": -442.182238388085, "odd_energy": 0.0, "homo_energy": 1.3813, "lumo_energy": null, @@ -126,7 +126,7 @@ -2.8148 ] ], - "lambda_ii": 1.381226449027639, + "lambda_ii": 1.3812264516512094, "orbital_data": { "charge": [ [ @@ -230,72 +230,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1642453763085 + "Etot": -442.1642453789548 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.17617714991604 + "Etot": -442.1761771494801 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.1804804581488, - "delta_E": 0.011931773607422808 + "Etot": -442.1804804558249, + "delta_E": 0.011931770525544194 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.1816318796353, - "delta_E": 0.004303308232843886 + "Etot": -442.1816318766554, + "delta_E": 0.004303306344795894 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.1820322131909, - "delta_E": 0.0011514214865898293 + "Etot": -442.18203220990813, + "delta_E": 0.0011514208303649942 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.18213447656416, - "delta_E": 0.00040033355563259766 + "Etot": -442.1821344732022, + "delta_E": 0.00040033325275215336 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.1821973981437, - "delta_E": 0.00010226337316877953 + "Etot": -442.1821973947747, + "delta_E": 0.00010226329408923809 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.18222595489493, - "delta_E": 6.292157967773149e-05 + "Etot": -442.1822259515356, + "delta_E": 6.29215723304864e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.1822309783838, - "delta_E": 2.8556751076010196e-05 + "Etot": -442.1822309750235, + "delta_E": 2.8556761130132173e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.18223449956383, - "delta_E": 5.023488891500542e-06 + "Etot": -442.18223449620325, + "delta_E": 5.023487924758171e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.18223625720645, - "delta_E": 3.521180045640167e-06 + "Etot": -442.1822362538451, + "delta_E": 3.521179658943001e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.18223791047404, - "delta_E": 1.7576426664500763e-06 + "Etot": -442.18223790711124, + "delta_E": 1.7576417963817786e-06 } ], "empty": [] @@ -310,56 +310,56 @@ ], "complex128", [ - -16.303725610460717, - -1.235519270245164e-15, - 0.0001611510366694471, - -2.4857787504545748e-05, - 1.8871202724169442, - 9.318156584064804, - 0.000518207138490148, - -0.0003744077007054942, - 0.026773014599511733, - -0.012733739318748882, - 0.0001611510366694471, - 2.4857787504545748e-05, - -8.878676132138631, - -7.632079818599567e-17, - -7.611974781615427e-06, - -0.00017029770832900567, - 0.00026459463232549567, - 0.00048008436102528674, - -4.279716292694612e-07, - 1.1693619189753124e-07, - 1.8871202724169442, - -9.318156584064804, - -7.611974781615427e-06, - 0.00017029770832900567, - -14.049975036145447, - 9.919033328550196e-16, - 0.000248331358414356, - 0.000493747037509474, - 0.0008457287798356364, - 0.0033937576457804533, - 0.000518207138490148, - 0.0003744077007054942, - 0.00026459463232549567, - -0.00048008436102528674, - 0.000248331358414356, - -0.000493747037509474, - -2.859704317824337, - -2.346612446452614e-16, - -3.0037176265433245e-06, - -1.3688482910696819e-06, - 0.026773014599511733, - 0.012733739318748882, - -4.279716292694612e-07, - -1.1693619189753124e-07, - 0.0008457287798356364, - -0.0033937576457804533, - -3.0037176265433245e-06, - 1.3688482910696819e-06, - 1.381226449027639, - -2.3546056338133575e-16 + -16.303723161024593, + 1.8605886601845694e-15, + 0.00016006633879680267, + -2.467598428170753e-05, + 1.8871203228373146, + 9.318156868577908, + 0.0005204852771471883, + -0.0003755002153820947, + 0.026773013024347318, + -0.012733736393990109, + 0.00016006633879680267, + 2.467598428170753e-05, + -8.878676125885525, + -2.081059861748831e-16, + -7.44444665693764e-06, + -0.00016914552017897603, + 0.0002660310711962588, + 0.00048235360740629706, + -4.251912241375629e-07, + 1.1531152419900065e-07, + 1.8871203228373146, + -9.318156868577908, + -7.44444665693764e-06, + 0.00016914552017897603, + -14.049977473530047, + -3.364990186422818e-15, + 0.0002489489892442355, + 0.0004957742277260522, + 0.0008457358568000207, + 0.003393769332310324, + 0.0005204852771471883, + 0.0003755002153820947, + 0.0002660310711962588, + -0.00048235360740629706, + 0.0002489489892442355, + -0.0004957742277260522, + -2.859704313119121, + 2.419101358583971e-16, + -3.0160199080291127e-06, + -1.3747574122008784e-06, + 0.026773013024347318, + 0.012733736393990109, + -4.251912241375629e-07, + -1.1531152419900065e-07, + 0.0008457358568000207, + -0.003393769332310324, + -3.0160199080291127e-06, + 1.3747574122008784e-06, + 1.3812264516512094, + -4.4448088789837395e-17 ] ] }, @@ -371,38 +371,38 @@ ], "complex128", [ - -16.203517476663716, - -1.814037907204547e-16, - 0.00016080108212616638, - -2.4800649905810957e-05, - 1.8903151856032774, - 9.333932034723404, - 0.0005169711793009034, - -0.00037384787055456123, - 0.00016080108212616638, - 2.4800649905810957e-05, - -8.808636115772094, - 7.136527637097442e-16, - -7.639287713045497e-06, - -0.00017084107706793526, - 0.0002634902237723916, - 0.0004780760776475074, - 1.8903151856032774, - -9.333932034723404, - -7.639287713045497e-06, - 0.00017084107706793526, - -14.034661428322302, - 3.301542580626206e-16, - 0.00024890236296658816, - 0.0004947978201434007, - 0.0005169711793009034, - 0.00037384787055456123, - 0.0002634902237723916, - -0.0004780760776475074, - 0.00024890236296658816, - -0.0004947978201434007, - -2.8147604243937177, - 2.288846043899605e-16 + -16.20351502269388, + 9.363456668784292e-16, + 0.00015971896232963345, + -2.4618271425510557e-05, + 1.890315234054461, + 9.333932308716538, + 0.0005192432916430323, + -0.0003749389078837208, + 0.00015971896232963345, + 2.4618271425510557e-05, + -8.808636109231943, + -3.277587890689715e-16, + -7.472251084781619e-06, + -0.00016968523371082176, + 0.0002649206716438474, + 0.000480335831363658, + 1.890315234054461, + -9.333932308716538, + -7.472251084781619e-06, + 0.00016968523371082176, + -14.034663869846991, + 3.6920618290075543e-16, + 0.00024952146778930685, + 0.0004968292208860151, + 0.0005192432916430323, + 0.0003749389078837208, + 0.0002649206716438474, + -0.000480335831363658, + 0.00024952146778930685, + -0.0004968292208860151, + -2.8147604195981932, + 9.982005549986643e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json index ab3cf5b05..7fe625424 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,55 +243,55 @@ "complex128", [ 84.8586494147272, - 1.4161267921623475e-16, + 1.4751320751691121e-18, 9.980258963214819, - -0.8820525670214844, - 6.511940044211777, - -0.009011350951506287, - 5.295837390371774, - 0.44998848139201597, + -0.8820525670214847, + 6.511940044211774, + -0.00901135095150645, + 5.295837390371771, + 0.44998848139201514, 4.257593871024839, - 0.1903607286977716, + 0.19036072869777262, 9.980258963214819, - 0.8820525670214844, + 0.8820525670214847, 69.12506228620451, - -1.4161267921623475e-16, + -2.8322535843246945e-16, 3.445264039713881, - 0.019304672047888653, - 2.3608174498393213, + 0.01930467204788858, + 2.360817449839322, -0.6499235555604698, - 1.669261796119934, - 0.09833493609120732, - 6.511940044211777, - 0.009011350951506287, + 1.6692617961199334, + 0.0983349360912064, + 6.511940044211774, + 0.00901135095150645, 3.445264039713881, - -0.019304672047888653, + -0.01930467204788858, 66.02424332862924, - -2.1241901882435215e-16, - 1.760213826176237, - 0.3435868863370812, - 1.7737202588739036, - 0.19105599565123949, - 5.295837390371774, - -0.44998848139201597, - 2.3608174498393213, + -3.5993222634126323e-16, + 1.7602138261762392, + 0.34358688633708195, + 1.7737202588739027, + 0.19105599565123985, + 5.295837390371771, + -0.44998848139201514, + 2.360817449839322, 0.6499235555604698, - 1.760213826176237, - -0.3435868863370812, + 1.7602138261762392, + -0.34358688633708195, 65.47040335338467, - 2.3602113202705795e-16, - 0.7942958402669711, - -0.42630176568598627, + 2.4782218862841085e-16, + 0.7942958402669708, + -0.426301765685986, 4.257593871024839, - -0.1903607286977716, - 1.669261796119934, - -0.09833493609120732, - 1.7737202588739036, - -0.19105599565123949, - 0.7942958402669711, - 0.42630176568598627, + -0.19036072869777262, + 1.6692617961199334, + -0.0983349360912064, + 1.7737202588739027, + -0.19105599565123985, + 0.7942958402669708, + 0.426301765685986, 64.94945244943389, - 7.670686790879384e-17 + -3.4223064143923395e-16 ] ] }, @@ -304,37 +304,37 @@ "complex128", [ 84.6423679372293, - -2.0061796222299925e-16, + 1.1801056601352897e-17, 10.91697442438947, 0.31002850279110566, 6.805052199209481, - -0.2742186075504606, + -0.2742186075504603, 4.624051212096961, 0.3797930222908577, 10.91697442438947, -0.31002850279110566, 68.75099617142936, - -3.540316980405868e-17, + -2.5962324522976375e-16, 3.0598235854475955, - 0.24065275948289017, - 2.6368612445391597, - 0.27249068539440885, + 0.24065275948289036, + 2.6368612445391606, + 0.27249068539440857, 6.805052199209481, - 0.2742186075504606, + 0.2742186075504603, 3.0598235854475955, - -0.24065275948289017, + -0.24065275948289036, 65.51522620481127, - -2.950264150338223e-17, + -1.2981162261488187e-16, 2.230653004092533, - -0.5452434424447088, + -0.5452434424447082, 4.624051212096961, -0.3797930222908577, - 2.6368612445391597, - -0.27249068539440885, + 2.6368612445391606, + -0.27249068539440857, 2.230653004092533, - 0.5452434424447088, + 0.5452434424447082, 65.41708836884237, - 4.720422640541159e-17 + 1.1801056601352897e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json index 98a4087ec..98497532c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_1-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -110,8 +110,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.7292439085459, - "odd_energy": 3.4488598567021995, + "energy": -438.72924390582483, + "odd_energy": 3.448859859423338, "homo_energy": -9.8928, "lumo_energy": -0.9581, "mp1_energy": null, @@ -244,14 +244,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.7292439075723 + "Etot": -438.72924390556847 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -1.9161427552804726 + "Etot": -1.916142779639015 } ] }, @@ -265,44 +265,44 @@ ], "complex128", [ - -24.862181722865362, - -1.193727402822096e-15, - 0.00021355170578853976, - -3.379193651698664e-05, - 1.9493341855879203, - 9.6253561537343, - 0.000607693455134008, - -0.00042643149241649247, + -24.862179046166617, + 2.0385939929393667e-15, + 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json index 9943b67a7..2cfd50e1b 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -185,181 +185,181 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1779749180375 + "Etot": -442.1779749180282 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.025300062143499596 + "Etot": 0.025300067981974116 }, { "iteration": 2, "eff iteration": 2, - "Etot": -0.019336171751460664 + 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100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin1_dummy.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -192,7 +192,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 127.43063679381821 + "Etot": 127.43063680785654 } ] }, @@ -206,44 +206,44 @@ ], "complex128", [ - 78.72045939267326, - -2.950264150338223e-17, - 9.909610275588957, - -0.8796555977556821, + 78.72045942396791, + 6.785607545777915e-17, + 9.909610275588955, + -0.8796555977556814, 6.466017053641338, - -0.012674571702789, - 5.256966827636332, - 0.44825647801410806, + -0.012674571702788857, + 5.25696682763633, + 0.44825647801410645, 0.0, 0.0, - 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json index 2a0397408..2d95e3f29 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -242,91 +242,91 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.17810376535266 + "Etot": -442.1781037653537 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.11345066183293201 + "Etot": -0.11345065892512353 }, { "iteration": 2, "eff iteration": 2, - "Etot": -0.11347224816061481 + "Etot": 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json index 9519e3f4d..60a5c2dde 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-ki_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -249,7 +249,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 126.9943318580607 + "Etot": 126.99433187305827 } ] }, @@ -263,44 +263,44 @@ ], "complex128", [ - 78.56436485653127, - 5.0892056593334366e-17, + 78.56436488792727, + -3.097777357855136e-17, 9.875447627928825, - 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0.720532371061512, - 0.9814873304429758, - 0.9814873304429758 + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.9814873361469902, + 0.9814873361469902 ], [ - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.9814873304429758 + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.9814873361469902 ] ], "_filling": [ diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json index 1895b2a83..69ec6adee 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,55 +243,55 @@ "complex128", [ 84.8586494147272, - 1.4161267921623475e-16, + 1.4751320751691121e-18, 9.980258963214819, - -0.8820525670214844, - 6.511940044211777, - -0.009011350951506287, - 5.295837390371774, - 0.44998848139201597, + -0.8820525670214847, + 6.511940044211774, + -0.00901135095150645, + 5.295837390371771, + 0.44998848139201514, 4.257593871024839, - 0.1903607286977716, + 0.19036072869777262, 9.980258963214819, - 0.8820525670214844, + 0.8820525670214847, 69.12506228620451, - -1.4161267921623475e-16, + -2.8322535843246945e-16, 3.445264039713881, - 0.019304672047888653, - 2.3608174498393213, + 0.01930467204788858, + 2.360817449839322, -0.6499235555604698, - 1.669261796119934, - 0.09833493609120732, - 6.511940044211777, - 0.009011350951506287, + 1.6692617961199334, + 0.0983349360912064, + 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b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json index 589dea9a7..712c2d5cb 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-calc_alpha-iteration_2-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -110,8 +110,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.0364118135486, - "odd_energy": 4.141691951699473, + "energy": -438.0364118543658, + "odd_energy": 4.141691910882398, "homo_energy": -10.4698, "lumo_energy": -0.7689, "mp1_energy": null, @@ -244,14 +244,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.0364118140436 + "Etot": 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b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json index 023c701b6..44022959e 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-final-ki_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,7 +243,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.17810376535266 + "Etot": -442.1781037653537 } ], "empty": [ @@ -255,73 +255,73 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -0.09945625877774868 + "Etot": -0.09945625875706803 }, { "iteration": 3, "eff iteration": 3, - "Etot": -0.09947097493169856, - "delta_E": 1.9728686968896185e-05 + "Etot": -0.09947097488816034, + "delta_E": 1.972866623566688e-05 }, { "iteration": 4, "eff 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-0.0004965359969152569, + -7.020706396889135, + -2.325781968125519e-16, 0.0, 0.0, 0.0, @@ -507,8 +507,8 @@ 0.0, 0.0, 0.0, - -0.7646359178085139, - -8.736828082293434e-17 + -0.7646359276060212, + 7.450622884769531e-17 ] ] }, @@ -520,44 +520,44 @@ ], "complex128", [ - -20.59150818199092, - -1.621795173002567e-15, - 0.00016199991994549014, - -2.498813419229714e-05, - 1.8938897458068702, - 9.351583075707778, - 0.0005219674293650246, - -0.000376815900415316, + -20.591505764930012, + 1.780439037131103e-15, + 0.00016090942115097977, + -2.4805883567969773e-05, + 1.893889800019762, + 9.35158338042496, + 0.0005242629276838098, + -0.00037791518961003084, 0.0, 0.0, - 0.00016199991994549014, - 2.498813419229714e-05, - -13.118585476751473, - 8.959237707478276e-16, - -7.607571638603769e-06, - -0.0001703500380374218, - 0.0002680482402048605, - 0.00048636576305113985, + 0.00016090942115097977, + 2.4805883567969773e-05, + -13.11858550721061, + -4.2640536547857153e-19, + -7.4376445230181405e-06, + -0.0001691975475130697, + 0.0002695033203506294, + 0.0004886647456859595, 0.0, 0.0, - 1.8938897458068702, - -9.351583075707778, - -7.607571638603769e-06, - 0.0001703500380374218, - -18.20458011407397, - 2.23114986858162e-15, - 0.0002485192175172946, - 0.0004945050340860679, + 1.893889800019762, + -9.35158338042496, + -7.4376445230181405e-06, + 0.0001691975475130697, + -18.20458259961133, + -9.618001584572659e-16, + 0.000249137009745687, + 0.0004965359969131496, 0.0, 0.0, - 0.0005219674293650246, - 0.000376815900415316, - 0.0002680482402048605, - -0.00048636576305113985, - 0.0002485192175172946, - -0.0004945050340860679, - -7.0207063620198165, - -2.780566339347091e-17, + 0.0005242629276838098, + 0.00037791518961003084, + 0.0002695033203506294, + -0.0004886647456859595, + 0.000249137009745687, + -0.0004965359969131496, + -7.020706396889132, + -3.53592327647104e-17, 0.0, 0.0, 0.0, @@ -568,8 +568,8 @@ 0.0, 0.0, 0.0, - -0.7646359178085398, - 1.0826529917385547e-17 + -0.7646359276060228, + 1.0100820352893572e-17 ] ] } @@ -595,18 +595,18 @@ "skip_qc": false, "_alphas": [ [ - 0.7205323710615091, - 0.7205323710615091, - 0.7205323710615091, - 0.7205323710615091, - 0.99120961223723 + 0.7205323635223572, + 0.7205323635223572, + 0.7205323635223572, + 0.7205323635223572, + 0.991209615897415 ], [ - 0.7205323710615091, - 0.7205323710615091, - 0.7205323710615091, - 0.7205323710615091, - 0.99120961223723 + 0.7205323635223572, + 0.7205323635223572, + 0.7205323635223572, + 0.7205323635223572, + 0.991209615897415 ] ], "fixed_band": null, diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json index eadcbca3c..25cfda006 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -187,12 +187,12 @@ { "iteration": 2, "eff iteration": 2, - "Etot": 236.97703743383326 + "Etot": 236.97703743383298 }, { "iteration": 3, "eff iteration": 3, - "Etot": -63.13397621732671, + "Etot": -63.133976217326435, "delta_E": 376.57261369321213 }, { @@ -229,7 +229,7 @@ "iteration": 9, "eff iteration": 9, "Etot": -439.6952395298538, - "delta_E": 9.314785478409704 + "delta_E": 9.314785478409975 }, { "iteration": 10, @@ -246,68 +246,68 @@ { "iteration": 12, "eff iteration": 12, - "Etot": -442.02108493875966, + "Etot": -442.02108493875994, "delta_E": 0.5853877986000562 }, { "iteration": 13, "eff iteration": 13, - "Etot": -442.1137717567543, - "delta_E": 0.23756483820480212 + "Etot": -442.1137717567546, + "delta_E": 0.23756483820489738 }, { "iteration": 14, "eff iteration": 14, - "Etot": 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-1.932029405214159, - -3.8599238665669366, - 1.1519368338547316, - 1.6148125028352371, - -12.334846923192483, - -3.808145647803761e-16, - -0.47957143169028077, - -0.05286124829176008, + -1.93202940573806, + -3.859923866492739, + 1.1519368339298202, + 1.614812502813285, + -12.334846921764482, + -6.667596979764386e-16, + -0.479571431639669, + -0.05286124842283841, 0.0, 0.0, - -1.3425896462016498, - -3.2934765004873867, - 0.003911606958884651, - 3.2256775427282474, - -0.47957143169028077, - 0.05286124829176008, - -8.31052225129996, - -3.776338112432928e-16, + -1.3425896459822022, + -3.2934765002659736, + 0.003911607014738952, + 3.2256775427474342, + -0.479571431639669, + 0.05286124842283841, + -8.310522249777872, + 3.96810528220491e-16, 0.0, 0.0, 0.0, @@ -723,8 +723,8 @@ 0.0, 0.0, 0.0, - -1.1714168553799646, - -4.803358304056908e-17 + -1.1714168537749101, + 2.128479001500399e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json index cabeea5cb..696e689c5 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-dft_init_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -239,126 +239,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1781035698805 + "Etot": -442.178103569915 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.1781036858401 + "Etot": -442.1781036858608 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.17810374895834, - "delta_E": 1.1595941624652095e-07 + "Etot": -442.1781037489738, + "delta_E": 1.159457851764706e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-ki-init-pz_innerloop_init.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -107,8 +107,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.7292439085459, - "odd_energy": 3.4488598567021995, + "energy": -438.72924390582483, + "odd_energy": 3.448859859423338, "homo_energy": -9.8928, "lumo_energy": -1.18, "mp1_energy": null, @@ -241,14 +241,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.7292439075723 + "Etot": -438.72924390556847 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.3599572185511293 + "Etot": -2.359957247474925 } ] }, @@ -262,44 +262,44 @@ ], "complex128", [ - 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f8e967133..15d4cde4c 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_4-kipz_n-1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -107,27 +107,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -424.1441075419521, - "odd_energy": 0.8479241202098394, - "homo_energy": -16.7653, + "energy": -420.34244501575193, + "odd_energy": 1.0120583222914905, + "homo_energy": -20.2696, "lumo_energy": null, "mp1_energy": 1.9010507038630018, "mp2_energy": null, "eigenvalues": [ [ - -44.5618, - -30.5646, - -25.7017, - -16.7653 + -41.1791, + -30.7258, + -24.8552, + -20.2696 ], [ - -49.9592, - -31.6445, - 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_1-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,55 +243,55 @@ "complex128", [ 84.8586494147272, - 1.4161267921623475e-16, + 1.4751320751691121e-18, 9.980258963214819, - -0.8820525670214844, - 6.511940044211777, - -0.009011350951506287, - 5.295837390371774, - 0.44998848139201597, + -0.8820525670214847, + 6.511940044211774, + -0.00901135095150645, + 5.295837390371771, + 0.44998848139201514, 4.257593871024839, - 0.1903607286977716, + 0.19036072869777262, 9.980258963214819, - 0.8820525670214844, + 0.8820525670214847, 69.12506228620451, - 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[ diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json index abb79b4fb..63106d9c7 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -107,18 +107,18 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -440.90835688678897, - "odd_energy": 1.186054419690932, - "homo_energy": -12.2947, + "energy": -441.0042038924844, + "odd_energy": 1.1065248318971994, + "homo_energy": -11.8961, "lumo_energy": -0.076, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - -35.3734, - -18.8097, - -15.251, - -12.2947, + -35.1031, + -18.4783, + -15.0822, + -11.8961, -0.076 ] ], @@ -136,47 +136,47 @@ "centres": [ [ [ - 0.26458860417677066, - 1.418194918387491, - 0.3545487295968727 + 0.25929683209323523, + 1.40761137422042, + 0.38629936209808513 ], [ - 0.26458860417677066, - 0.6350126500242496, - 0.3545487295968727 + 0.25929683209323523, + 0.6455961941913204, + 0.38629936209808513 ], [ - 0.4498006271005101, - 1.0424791004564764, - 0.7355563196114224 + 0.3704240458474789, + 1.0266037842058702, + 0.5344689804370767 ], [ - 0.0793765812530312, - 1.010728467955264, - 0.7355563196114224 + 0.16933670667313322, + 1.0266037842058702, + 0.8731423937833431 ], [ 0.19050379500727488, 0.26458860417677066, - -0.11112721375424367 + -0.08996012542010202 ] ] ], "spreads": [ [ - 0.5468956953431747, - 0.5468956953431747, - 0.7210734334401817, - 0.7202333478866592, - 26.191067273654443 + 0.575738632680782, + 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@@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -107,18 +107,18 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": 620.5761338173647, - "odd_energy": 7.026482689315518, - "homo_energy": 89.7355, + "energy": 620.2067022140426, + "odd_energy": 6.657051085993375, + "homo_energy": 89.7442, "lumo_energy": 64.553, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - 59.3186, - 60.3914, - 61.5808, - 89.7355, + 59.3648, + 60.4261, + 61.6092, + 89.7442, 64.553 ] ], @@ -186,14 +186,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 620.5761338165864 + "Etot": 620.2067022138165 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 129.10592421419364 + "Etot": 129.10591655358093 } ] }, @@ -207,44 +207,44 @@ ], "complex128", [ - 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-2.8322535843246945e-16 + -1.4161267921623475e-16 ] ] } @@ -345,11 +345,11 @@ "skip_qc": true, "_alphas": [ [ - 0.7063322486642384, - 0.7063322486642384, - 0.7063322486642384, - 0.7063322486642384, - 0.9964119327281828 + 0.6691953956694695, + 0.6691953956694695, + 0.6691953956694695, + 0.6691953956694695, + 0.9964100668326235 ] ], "fixed_band": null, diff --git a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json index 5d95ebf2e..f60e8dc0b 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -109,26 +109,26 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -440.9084689214986, - "odd_energy": 1.1860888312069682, - "homo_energy": -12.2949, - "lumo_energy": -0.0973, + "energy": -441.0043177802893, + "odd_energy": 1.106622297631929, + "homo_energy": -11.8967, + "lumo_energy": -0.0972, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - -35.3736, - -18.8099, - -15.2512, - -12.2949, - -0.0973 + -35.1037, + -18.4788, + -15.0827, + -11.8967, + -0.0972 ], [ - -35.3736, - -18.8099, - -15.2512, - -12.2949, - -0.0973 + -35.1037, + -18.4788, + -15.0827, + -11.8967, + -0.0972 ] ], "lambda_ii": null, @@ -152,89 +152,89 @@ "centres": [ [ [ - 0.26458860417677066, - 1.418194918387491, - 0.3545487295968727 + 0.25929683209323523, + 1.40761137422042, + 0.38629936209808513 ], [ - 0.26458860417677066, - 0.6350126500242496, - 0.3545487295968727 + 0.25929683209323523, + 0.6455961941913204, + 0.38629936209808513 ], 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json index 04e615e0a..9d491a414 100644 --- a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-kipz_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -109,25 +109,25 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": 619.0662222309489, - "odd_energy": 7.06809465589593, - "homo_energy": 90.0156, + "energy": 618.694602794268, + "odd_energy": 6.696475219215059, + "homo_energy": 90.0181, "lumo_energy": 64.318, 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b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -109,28 +109,28 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -441.0061446791313, - "odd_energy": 1.1210532210397872, - "homo_energy": -0.0944, + "energy": -441.1019463071229, + "odd_energy": 1.04146193143314, + "homo_energy": -0.0946, "lumo_energy": null, "mp1_energy": 1.9010887236085383, "mp2_energy": null, "eigenvalues": [ [ - -31.9512, - -15.4048, - -11.8601, - -8.9058, - -0.0944 + -31.6824, + -15.0718, + -11.6901, + -8.5103, + -0.0946 ], [ - -31.9497, - -15.382, - -11.8465, - -8.9001 + -31.6798, + -15.0504, + -11.6772, + -8.5023 ] ], - "lambda_ii": -0.09601998517901689, + "lambda_ii": 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a/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-kipz-calc_alpha-iteration_2-orbital_5-kipz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -110,26 +110,26 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -440.9084689214986, - "odd_energy": 1.1860888312069682, - "homo_energy": -12.2949, - "lumo_energy": -0.0973, + "energy": -441.0043177802893, + "odd_energy": 1.106622297631929, + "homo_energy": -11.8967, + "lumo_energy": -0.0972, "mp1_energy": null, "mp2_energy": null, "eigenvalues": [ [ - -35.3736, - -18.8099, - -15.2512, - -12.2949, - -0.0973 + -35.1037, + -18.4788, + -15.0827, + -11.8967, + -0.0972 ], [ - -35.3736, - 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b/tests/benchmarks/test_singlepoint_h2o_all_dscf0-pkipz-final-pkipz_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -108,8 +108,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.0364118135486, - "odd_energy": 4.141691951699473, + "energy": -438.0364118543658, + "odd_energy": 4.141691910882398, "homo_energy": -11.4414, "lumo_energy": -0.0885, "mp1_energy": null, @@ -242,14 +242,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.0364118140436 + "Etot": -438.03641185497247 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.17693487552781678 + "Etot": -0.17693487463229013 } ] }, @@ -263,44 +263,44 @@ ], "complex128", [ - -26.682094557796752, - -9.65122266813564e-16, - 0.00022390780408821533, - 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b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-ki.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -242,211 +242,211 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.17810376535294 + "Etot": -442.17810376535397 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.20942894050568467 + "Etot": -0.2094289551908522 }, { "iteration": 2, "eff iteration": 2, - "Etot": -0.4317618215501873 + "Etot": -0.43176183537057694 }, { "iteration": 3, "eff iteration": 3, - "Etot": -0.5304182945049929, - "delta_E": 0.22233288104433113 + "Etot": -0.5304183083637506, + "delta_E": 0.22233288017961592 }, { "iteration": 4, "eff iteration": 4, - "Etot": -0.5944305768975698, - "delta_E": 0.09865647295495258 + "Etot": -0.5944305906695233, + "delta_E": 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"pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -103,7 +103,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -429.8526560682478, + "energy": -429.85265610090147, "odd_energy": 0.0, "homo_energy": -17.4646, "lumo_energy": null, @@ -123,7 +123,7 @@ -21.1917 ] ], - "lambda_ii": -17.464633299628034, + "lambda_ii": -17.464633275126033, "orbital_data": { "charge": [ [ @@ -219,72 +219,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -427.7953586440991 + "Etot": -427.79535862590967 }, { "iteration": 2, "eff iteration": 2, - "Etot": -429.56049202325147 + "Etot": -429.5604920335575 }, { "iteration": 3, "eff iteration": 3, - "Etot": -429.81250308260354, - "delta_E": 1.765133379152236 + "Etot": -429.8125031092318, + "delta_E": 1.7651334076477245 }, { "iteration": 4, "eff iteration": 4, - "Etot": 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f62da649b..21f401b22 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -105,7 +105,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.18223839080616, + "energy": -442.182238388085, "odd_energy": 0.0, "homo_energy": 1.3813, "lumo_energy": null, @@ -126,7 +126,7 @@ -2.8148 ] ], - "lambda_ii": 1.381226449027639, + "lambda_ii": 1.3812264516512094, "orbital_data": { "charge": [ [ @@ -230,72 +230,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1642453763085 + "Etot": -442.1642453789548 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.17617714991604 + "Etot": -442.1761771494801 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.1804804581488, - "delta_E": 0.011931773607422808 + "Etot": -442.1804804558249, + "delta_E": 0.011931770525544194 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.1816318796353, - "delta_E": 0.004303308232843886 + "Etot": -442.1816318766554, + "delta_E": 0.004303306344795894 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.1820322131909, - "delta_E": 0.0011514214865898293 + "Etot": -442.18203220990813, + "delta_E": 0.0011514208303649942 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.18213447656416, - "delta_E": 0.00040033355563259766 + "Etot": -442.1821344732022, + "delta_E": 0.00040033325275215336 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.1821973981437, - "delta_E": 0.00010226337316877953 + "Etot": -442.1821973947747, + "delta_E": 0.00010226329408923809 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.18222595489493, - "delta_E": 6.292157967773149e-05 + "Etot": -442.1822259515356, + "delta_E": 6.29215723304864e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.1822309783838, - "delta_E": 2.8556751076010196e-05 + "Etot": -442.1822309750235, + "delta_E": 2.8556761130132173e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.18223449956383, - "delta_E": 5.023488891500542e-06 + "Etot": -442.18223449620325, + "delta_E": 5.023487924758171e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.18223625720645, - "delta_E": 3.521180045640167e-06 + "Etot": -442.1822362538451, + "delta_E": 3.521179658943001e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.18223791047404, - "delta_E": 1.7576426664500763e-06 + "Etot": -442.18223790711124, + "delta_E": 1.7576417963817786e-06 } ], "empty": [] @@ -310,56 +310,56 @@ ], "complex128", [ - -16.303725610460717, - -1.235519270245164e-15, - 0.0001611510366694471, - -2.4857787504545748e-05, - 1.8871202724169442, - 9.318156584064804, - 0.000518207138490148, - 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-2.859704313119121, + 2.419101358583971e-16, + -3.0160199080291127e-06, + -1.3747574122008784e-06, + 0.026773013024347318, + 0.012733736393990109, + -4.251912241375629e-07, + -1.1531152419900065e-07, + 0.0008457358568000207, + -0.003393769332310324, + -3.0160199080291127e-06, + 1.3747574122008784e-06, + 1.3812264516512094, + -4.4448088789837395e-17 ] ] }, @@ -371,38 +371,38 @@ ], "complex128", [ - -16.203517476663716, - -1.814037907204547e-16, - 0.00016080108212616638, - -2.4800649905810957e-05, - 1.8903151856032774, - 9.333932034723404, - 0.0005169711793009034, - -0.00037384787055456123, - 0.00016080108212616638, - 2.4800649905810957e-05, - -8.808636115772094, - 7.136527637097442e-16, - -7.639287713045497e-06, - -0.00017084107706793526, - 0.0002634902237723916, - 0.0004780760776475074, - 1.8903151856032774, - -9.333932034723404, - -7.639287713045497e-06, - 0.00017084107706793526, - -14.034661428322302, - 3.301542580626206e-16, - 0.00024890236296658816, - 0.0004947978201434007, - 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--git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json index c4ff7b147..2cce8b461 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -12,8 +12,8 @@ "neldw": 4, "ecutwfc": 20.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,55 +243,55 @@ "complex128", [ 84.8586494147272, - 1.4161267921623475e-16, + 1.4751320751691121e-18, 9.980258963214819, - -0.8820525670214844, - 6.511940044211777, - -0.009011350951506287, - 5.295837390371774, - 0.44998848139201597, + -0.8820525670214847, + 6.511940044211774, + -0.00901135095150645, + 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0.6499235555604698, - 1.760213826176237, - -0.3435868863370812, + 1.7602138261762392, + -0.34358688633708195, 65.47040335338467, - 2.3602113202705795e-16, - 0.7942958402669711, - -0.42630176568598627, + 2.4782218862841085e-16, + 0.7942958402669708, + -0.426301765685986, 4.257593871024839, - -0.1903607286977716, - 1.669261796119934, - -0.09833493609120732, - 1.7737202588739036, - -0.19105599565123949, - 0.7942958402669711, - 0.42630176568598627, + -0.19036072869777262, + 1.6692617961199334, + -0.0983349360912064, + 1.7737202588739027, + -0.19105599565123985, + 0.7942958402669708, + 0.426301765685986, 64.94945244943389, - 7.670686790879384e-17 + -3.4223064143923395e-16 ] ] }, @@ -304,37 +304,37 @@ "complex128", [ 84.6423679372293, - -2.0061796222299925e-16, + 1.1801056601352897e-17, 10.91697442438947, 0.31002850279110566, 6.805052199209481, - -0.2742186075504606, + -0.2742186075504603, 4.624051212096961, 0.3797930222908577, 10.91697442438947, -0.31002850279110566, 68.75099617142936, - 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a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-calc_alpha-orbital_5-pz_print.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -110,8 +110,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.7292439085459, - "odd_energy": 3.4488598567021995, + "energy": -438.72924390582483, + "odd_energy": 3.448859859423338, "homo_energy": -9.8928, "lumo_energy": -0.9581, "mp1_energy": null, @@ -244,14 +244,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.7292439075723 + "Etot": -438.72924390556847 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -1.9161427552804726 + "Etot": -1.916142779639015 } ] }, @@ -265,44 +265,44 @@ ], "complex128", [ - 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-0.0004965359969137162, + -7.020706396889132, + -1.6672161678478713e-16, 0.0, 0.0, 0.0, @@ -498,8 +498,8 @@ 0.0, 0.0, 0.0, - -0.9580713776402574, - 3.0465185102655403e-17 + -0.9580713898195632, + 2.13103362971804e-17 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json index 936464755..906b22902 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-final-ki_final.json @@ -14,8 +14,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -243,181 +243,181 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.17810376535266 + "Etot": -442.1781037653537 } ], "empty": [ { "iteration": 1, "eff 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-0.0004886647456855347, + 0.0002491370097460033, + -0.0004965359969137162, + -7.020706396889132, + -1.6672161678478713e-16, 0.0, 0.0, 0.0, @@ -664,8 +664,8 @@ 0.0, 0.0, 0.0, - -0.7688379625164931, - 2.6893018833186085e-17 + -0.7688379706003106, + -1.8867596158673897e-17 ] ] } @@ -691,18 +691,18 @@ "skip_qc": false, "_alphas": [ [ - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.9814873304429758 + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.9814873361469902 ], [ - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.720532371061512, - 0.9814873304429758 + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.720532363522356, + 0.9814873361469902 ] ], "fixed_band": null, diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json index 341840814..5562caedb 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin1.json @@ -11,8 +11,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -187,12 +187,12 @@ { "iteration": 2, "eff iteration": 2, - "Etot": 236.97703743383326 + "Etot": 236.97703743383298 }, { "iteration": 3, "eff iteration": 3, - "Etot": -63.13397621732671, + "Etot": -63.133976217326435, "delta_E": 376.57261369321213 }, { @@ -229,7 +229,7 @@ "iteration": 9, "eff iteration": 9, "Etot": -439.6952395298538, - "delta_E": 9.314785478409704 + "delta_E": 9.314785478409975 }, { "iteration": 10, @@ -246,68 +246,68 @@ { "iteration": 12, "eff iteration": 12, - "Etot": -442.02108493875966, + "Etot": -442.02108493875994, "delta_E": 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3.96810528220491e-16, 0.0, 0.0, 0.0, @@ -723,8 +723,8 @@ 0.0, 0.0, 0.0, - -1.1714168553799646, - -4.803358304056908e-17 + -1.1714168537749101, + 2.128479001500399e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json index 5350043e9..bf779fef9 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -239,126 +239,126 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.1781035698805 + "Etot": -442.178103569915 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.1781036858401 + 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1.0974982639258193e-15, + -0.4795757235076196, + -0.05285982559523487, 0.0, 0.0, - -1.3425862054855966, - -3.293472150784014, - 0.003912520047859166, - 3.2256738548451134, - -0.47957572300330287, - 0.05285982599036179, - -8.310753745329277, - 1.7406558486995524e-16, + -1.3425862060052982, + -3.2934721502886144, + 0.003912520252501878, + 3.225673854326592, + -0.4795757235076196, + 0.05285982559523487, + -8.310753778907928, + -1.8586664147130814e-16, 0.0, 0.0, 0.0, @@ -481,8 +481,8 @@ 0.0, 0.0, 0.0, - -1.1799786092758016, - -1.853787422577253e-17 + -1.179978623738891, + 2.334719368539214e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json index 96aa27432..108d61e33 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-dft_init_nspin2_dummy.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -260,44 +260,44 @@ ], "complex128", [ - 81.56494403631473, - 1.5562643393034132e-16, - 9.875447627928825, - -0.8817158871088325, + 81.56494403631474, + 8.703279243497762e-17, + 9.875447627928823, + -0.8817158871088339, 6.443802060800044, - -0.010684026903132754, + -0.010684026903132493, 5.240397634754368, 0.4493094939828401, 0.0, 0.0, - 9.875447627928825, - 0.8817158871088325, + 9.875447627928823, + 0.8817158871088339, 66.0059290702247, - 1.71115320719617e-16, - 3.406715978229053, - 0.020129517353297825, - 2.335125483022095, - -0.6458595921830697, + 1.0325924526183786e-17, + 3.406715978229056, + 0.02012951735329847, + 2.3351254830220958, + -0.6458595921830691, 0.0, 0.0, 6.443802060800044, - 0.010684026903132754, - 3.406715978229053, - -0.020129517353297825, + 0.010684026903132493, + 3.406715978229056, + -0.02012951735329847, 62.9266247146883, - -3.333798489882193e-16, - 1.740978819753313, - 0.34863546088589287, + -1.2981162261488187e-16, + 1.740978819753315, + 0.3486354608858931, 0.0, 0.0, 5.240397634754368, -0.4493094939828401, - 2.335125483022095, - 0.6458595921830697, - 1.740978819753313, - -0.34863546088589287, + 2.3351254830220958, + 0.6458595921830691, + 1.740978819753315, + -0.3486354608858931, 62.379649897497174, - 1.224359622390363e-16, + 1.7996611317063169e-16, 0.0, 0.0, 0.0, @@ -309,7 +309,7 @@ 0.0, 0.0, 62.236522798493354, - 6.638094338261005e-18 + 4.720422640541159e-17 ] ] }, @@ -322,43 +322,43 @@ "complex128", [ 81.144321019047, - -2.7142430183111665e-16, + -3.776338112432928e-16, 10.573955998291414, -0.3996085618208752, 6.60027920094771, - 0.29442921516792997, + 0.2944292151679302, 4.804749320423294, - 0.38989265396760625, + 0.38989265396760564, 0.0, 0.0, 10.573955998291414, 0.3996085618208752, - 65.56240569337918, - -1.1801056601352897e-16, + 65.5624056933792, + 1.1211003771285252e-16, 4.456154069627946, - 0.169876408970299, - 2.6203076565565344, - -0.7112096328735094, + 0.16987640897029962, + 2.620307656556536, + -0.7112096328735088, 0.0, 0.0, 6.60027920094771, - -0.29442921516792997, + -0.2944292151679302, 4.456154069627946, - -0.169876408970299, - 63.54706748201755, - 2.0061796222299925e-16, - 1.7045872784359652, - -0.00961401830902803, + -0.16987640897029962, + 63.54706748201753, + 3.304295848378811e-16, + 1.7045872784359664, + -0.009614018309028171, 0.0, 0.0, 4.804749320423294, - -0.38989265396760625, - 2.6203076565565344, - 0.7112096328735094, - 1.7045872784359652, - 0.00961401830902803, + -0.38989265396760564, + 2.620307656556536, + 0.7112096328735088, + 1.7045872784359664, + 0.009614018309028171, 61.41063627249997, - 1.4161267921623475e-16, + -2.3602113202705794e-17, 0.0, 0.0, 0.0, @@ -370,7 +370,7 @@ 0.0, 0.0, 62.177156990892954, - -1.1801056601352897e-17 + 2.2422007542570505e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json index c420bc39b..4590af5bc 100644 --- a/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json +++ b/tests/benchmarks/test_singlepoint_h2o_ki_dscf_e0-init-pz_innerloop_init.json @@ -13,8 +13,8 @@ "ecutwfc": 20.0, "nbnd": 5, "pseudopotentials": { - "O": "O_ONCV_PBE-1.2.upf", - "H": "H_ONCV_PBE-1.2.upf" + "H": "H_ONCV_PBE-1.2.upf", + "O": "O_ONCV_PBE-1.2.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.2/pbe" @@ -107,8 +107,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.7292439085459, - "odd_energy": 3.4488598567021995, + "energy": -438.72924390582483, + "odd_energy": 3.448859859423338, "homo_energy": -9.8928, "lumo_energy": -1.18, "mp1_energy": null, @@ -241,14 +241,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -438.7292439075723 + "Etot": -438.72924390556847 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.3599572185511293 + "Etot": -2.359957247474925 } ] }, @@ -262,44 +262,44 @@ ], "complex128", [ - -24.862181722865376, - -6.49659366248114e-16, - 0.00021355170592795612, - -3.3791936553748625e-05, - 1.9493341855879445, - 9.625356153734309, - 0.0006076934551350708, - -0.00042643149241691444, + -24.86217904616665, + 1.0680431608584533e-15, + 0.0002121034682963232, + -3.3592751199400305e-05, + 1.949334222117586, + 9.62535637766144, + 0.0006103644891306754, + -0.00042767468238193347, 0.0, 0.0, - 0.00021355170592795612, - 3.3791936553748625e-05, - -15.835632002461846, - 6.233066863403048e-16, - -7.853506726452652e-06, - -0.0001787342038072174, - 0.00036348433246722803, - 0.0006849768913241995, + 0.0002121034682963232, + 3.3592751199400305e-05, + -15.835632034036, + -2.52118834923041e-16, + -7.677008599772937e-06, + -0.00017752548539511662, + 0.00036543808236493724, + 0.0006882225674742383, 0.0, 0.0, - 1.9493341855879445, - -9.625356153734309, - -7.853506726452652e-06, - 0.0001787342038072174, - -23.147658372405083, - 2.862471103066654e-16, - 0.00029752970442525217, - 0.0005828016534863167, + 1.949334222117586, + -9.62535637766144, + -7.677008599772937e-06, + 0.00017752548539511662, + -23.147661012114664, + -1.5722239286371826e-16, + 0.00029830515873448986, + 0.0005851686261533598, 0.0, 0.0, - 0.0006076934551350708, - 0.00042643149241691444, - 0.00036348433246722803, - -0.0006849768913241995, - 0.00029752970442525217, - -0.0005828016534863167, - -9.892840742122528, - 9.42923437822503e-16, + 0.0006103644891306754, + 0.00042767468238193347, + 0.00036543808236493724, + -0.0006882225674742383, + 0.00029830515873448986, + -0.0005851686261533598, + -9.892840767735537, + 4.642704500448019e-16, 0.0, 0.0, 0.0, @@ -310,8 +310,8 @@ 0.0, 0.0, 0.0, - -1.1799786092752218, - 1.0944126772956853e-17 + -1.1799786237360261, + -1.4121534950166713e-17 ] ] }, @@ -323,44 +323,44 @@ ], "complex128", [ - -24.862181722865422, - 3.3189787425938126e-16, - 0.00021355268270576992, - -3.379212165279637e-05, - 1.949334185588186, - 9.625356153734243, - 0.0006076934558907186, - -0.0004264315055663611, + -24.862179046166492, + -1.4957815833136455e-15, + 0.00021210328906861846, + -3.359271050292231e-05, + 1.9493342221175736, + 9.625356377661415, + 0.000610364477385522, + -0.00042767466869284785, 0.0, 0.0, - 0.00021355268270576992, - 3.379212165279637e-05, - -15.83563200246194, - 3.7705614721776274e-16, - -7.853519317028419e-06, - -0.00017873502471760244, - 0.0003634843365668208, - 0.0006849769212699471, + 0.00021210328906861846, + 3.359271050292231e-05, + -15.83563203403595, + 1.133085825239274e-16, + -7.677003253408357e-06, + -0.0001775253336278253, + 0.0003654380846491498, + 0.000688222576117102, 0.0, 0.0, - 1.949334185588186, - -9.625356153734243, - -7.853519317028419e-06, - 0.00017873502471760244, - -23.147658372404965, - -2.9859248200040387e-15, - 0.0002975297034344527, - 0.0005828016615900491, + 1.9493342221175736, + -9.625356377661415, + -7.677003253408357e-06, + 0.0001775253336278253, + -23.14766101211447, + 2.2273658811026643e-15, + 0.000298305155302444, + 0.0005851686091616217, 0.0, 0.0, - 0.0006076934558907186, - 0.0004264315055663611, - 0.0003634843365668208, - -0.0006849769212699471, - 0.0002975297034344527, - -0.0005828016615900491, - -9.892840742122551, - 5.158813454130479e-16, + 0.000610364477385522, + 0.00042767466869284785, + 0.0003654380846491498, + -0.000688222576117102, + 0.000298305155302444, + -0.0005851686091616217, + -9.892840767735482, + 7.812970770434515e-16, 0.0, 0.0, 0.0, @@ -371,8 +371,8 @@ 0.0, 0.0, 0.0, - -1.1799786092758255, - -2.1399462705296434e-16 + -1.1799786237388643, + 3.6290097578543593e-16 ] ] } @@ -386,44 +386,44 @@ ], "complex128", [ - -20.59150818199093, - -6.2766779763529e-16, - 0.0001619999200854766, - -2.498813422696852e-05, - 1.8938897458068902, - 9.351583075707763, - 0.0005219674293677716, - -0.0003768159004162942, + -20.591505764930073, + 1.0726423244731866e-15, + 0.00016090942113692198, + -2.4805883560636762e-05, + 1.8938898000197728, + 9.351583380424973, + 0.0005242629276821445, + -0.00037791518961224836, 0.0, 0.0, - 0.0001619999200854766, - 2.498813422696852e-05, - -13.118585476751408, - 6.646449578530518e-16, - -7.607571632906528e-06, - -0.00017035003810047898, - 0.00026804824019638736, - 0.00048636576305964834, + 0.00016090942113692198, + 2.4805883560636762e-05, + -13.118585507210652, + -2.2410411045299887e-16, + -7.437644525589924e-06, + -0.00016919754751570291, + 0.00026950332034518916, + 0.0004886647456934708, 0.0, 0.0, - 1.8938897458068902, - -9.351583075707763, - -7.607571632906528e-06, - 0.00017035003810047898, - -18.20458011407392, - 2.720188924209858e-16, - 0.000248519217518907, - 0.0004945050340914606, + 1.8938898000197728, + -9.351583380424973, + -7.437644525589924e-06, + 0.00016919754751570291, + -18.204582599611406, + -5.621077926231264e-17, + 0.0002491370097456072, + 0.0004965359969105798, 0.0, 0.0, - 0.0005219674293677716, - 0.0003768159004162942, - 0.00026804824019638736, - -0.00048636576305964834, - 0.000248519217518907, - -0.0004945050340914606, - -7.020706362019788, - 8.870989083528218e-16, + 0.0005242629276821445, + 0.00037791518961224836, + 0.00026950332034518916, + -0.0004886647456934708, + 0.0002491370097456072, + -0.0004965359969105798, + -7.020706396889145, + 4.815888463413676e-16, 0.0, 0.0, 0.0, @@ -434,8 +434,8 @@ 0.0, 0.0, 0.0, - -1.1799786092752218, - 1.0944126772956853e-17 + -1.1799786237360261, + -1.4121534950166713e-17 ] ] }, @@ -447,44 +447,44 @@ ], "complex128", [ - -20.59150818199098, - 4.73788041088877e-16, - 0.00016200066094988432, - -2.4988275807892308e-05, - 1.8938897458071253, - 9.3515830757077, - 0.0005219674311639137, - -0.0003768159100346161, + -20.591505764929988, + -1.5677086775648113e-15, + 0.0001609092860413454, + -2.4805848345092275e-05, + 1.8938898000197648, + 9.351583380424954, + 0.000524262916762999, + -0.00037791517871896643, 0.0, 0.0, - 0.00016200066094988432, - 2.4988275807892308e-05, - -13.118585476751463, - 4.14013679823684e-16, - -7.607583602196769e-06, - -0.00017035082027684828, - 0.00026804824252719045, - 0.0004863657847013229, + 0.0001609092860413454, + 2.4805848345092275e-05, + -13.118585507210566, + 1.554550074489496e-16, + -7.437639525268751e-06, + -0.0001691974028769147, + 0.0002695033218953523, + 0.0004886647519026705, 0.0, 0.0, - 1.8938897458071253, - -9.3515830757077, - -7.607583602196769e-06, - 0.00017035082027684828, - -18.204580114073824, - -2.914242620726289e-15, - 0.00024851921895443813, - 0.0004945050400099739, + 1.8938898000197648, + -9.351583380424954, + -7.437639525268751e-06, + 0.0001691974028769147, + -18.20458259961132, + 2.2910549605458574e-15, + 0.00024913700567693177, + 0.0004965359832936308, 0.0, 0.0, - 0.0005219674311639137, - 0.0003768159100346161, - 0.00026804824252719045, - 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13.4019, - 13.402 + 13.4019 ], [ -5.1101, @@ -466,7 +466,7 @@ 5.3896, 5.3896, 8.288, - 10.1654, + 10.1655, 10.4906, 10.4906 ], @@ -600,7 +600,7 @@ 4.6713, 4.6713, 8.3386, - 10.0548, + 10.0549, 10.0549, 14.4283 ], @@ -630,7 +630,7 @@ 4.6713, 4.6713, 8.3386, - 10.0549, + 10.0548, 10.0549, 14.4283 ], @@ -891,7 +891,7 @@ 5.3896, 5.3896, 8.288, - 10.1654, + 10.1655, 10.4906, 10.4906, -5.4585, @@ -917,7 +917,7 @@ 6.6233, 9.7352, 13.4019, - 13.402, + 13.4019, -4.2541, 1.4127, 3.8339, @@ -997,7 +997,7 @@ 6.6233, 9.7352, 13.4019, - 13.402, + 13.4019, -5.1101, 3.2959, 4.6445, @@ -1019,7 +1019,7 @@ 5.3896, 5.3896, 8.288, - 10.1654, + 10.1655, 10.4906, 10.4906, -5.9524, @@ -1077,10 +1077,10 @@ 0.14357807, 0.14357807, 0.14357807, - 0.09079424, - 0.09079424, - 0.09079424, - 0.09079424 + 0.09079423, + 0.09079423, + 0.09079423, + 0.09079423 ] ], "kpts": null, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-emp-ki.json 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-3.0041639999999985, 0.0, 2.8870940000000047, 0.0 diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json index 9e9aa510c..fbb9d7db0 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-postproc-wannier-block_1-wann.json @@ -1799,7 +1799,7 @@ 6.5099206, 6.517038, 6.517038, - -5.4824738, + -5.4824737, 6.4961552, 6.5087965, 6.5087965, @@ -1811,35 +1811,35 @@ 6.4569952, 6.4853626, 6.4853626, - -5.4690185, - 6.431675, + -5.4690184, + 6.4316751, 6.47022, 6.47022, -5.4628899, - 6.4025896, + 6.4025897, 6.4528349, 6.4528349, -5.455935, 6.3697936, 6.4332442, 6.4332442, - -5.4481503, + -5.4481502, 6.3333479, - 6.4114891, - 6.4114891, + 6.411489, + 6.411489, -5.439532, 6.29332, 6.3876152, 6.3876152, -5.4300763, 6.2497832, - 6.3616727, - 6.3616727, - -5.4197788, + 6.3616726, + 6.3616726, 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a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-screening-kc.json @@ -89,10 +89,10 @@ 0.14357807, 0.14357807, 0.14357807, - 0.09079424, - 0.09079424, - 0.09079424, - 0.09079424 + 0.09079423, + 0.09079423, + 0.09079423, + 0.09079423 ] ], "orbital_data": { diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json index ea1e0db3b..ae5b1e072 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_1-wann.json @@ -1753,7 +1753,7 @@ 5.8140015, -4.9024407, 4.9863662, - 5.774336, + 5.7743361, 5.7743361, -4.8689795, 4.90176, @@ -2281,7 +2281,7 @@ 5.7339797, -4.9024407, 4.9863662, - 5.774336, + 5.7743361, 5.7743361, -4.9350901, 5.0692851, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt0-wannier-block_2-wann.json 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9.0141374, - 9.9853982, - 8.9123893, + 9.9853984, + 8.9123892, 9.0000357, 9.000036, - 9.9541719, - 8.9387996, + 9.9541721, + 8.9387995, 8.9890489, 8.9890491, 9.9284398, 8.958528, 8.981191, 8.9811911, - 9.9091654, + 9.9091655, 8.9707535, 8.9764721, 8.9764722, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json index c259720e9..66b6d1376 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-screening-kc.json @@ -89,10 +89,10 @@ 0.14357807, 0.14357807, 0.14357807, - 0.09079424, - 0.09079424, - 0.09079424, - 0.09079424 + 0.09079423, + 0.09079423, + 0.09079423, + 0.09079423 ] ], "orbital_data": { diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json index ea1e0db3b..ae5b1e072 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_1-wann.json @@ -1753,7 +1753,7 @@ 5.8140015, -4.9024407, 4.9863662, - 5.774336, + 5.7743361, 5.7743361, -4.8689795, 4.90176, @@ -2281,7 +2281,7 @@ 5.7339797, -4.9024407, 4.9863662, - 5.774336, + 5.7743361, 5.7743361, -4.9350901, 5.0692851, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json index e3006bb29..dba012c2c 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dfpt_ex0-wannier-block_2-wann.json @@ -859,7 +859,7 @@ "Im/Re ratio": [], "centers": [ [ - 2.036281, + 2.03628, 2.03628, 0.678719 ], @@ -870,20 +870,20 @@ ], [ 0.678719, - 2.03628, - 2.03628 + -2.036281, + -2.036281 ], [ 0.678719, - 0.678719, - 0.678719 + -0.67872, + -0.67872 ] ], 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b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json index 9d9b688c9..b4590de61 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-dft_init.json @@ -1356,37 +1356,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1821.7506884127763 + "Etot": -1821.7506884127777 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1821.7506900568476 + "Etot": -1821.7506900568503 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1821.75069056358, - "delta_E": 1.644071394341584e-06 + "Etot": -1821.7506905635767, + "delta_E": 1.6440725544326484e-06 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1821.7506906635292, - "delta_E": 5.067324189275526e-07 + "Etot": -1821.750690663528, + "delta_E": 5.067262317752012e-07 }, { "iteration": 5, "eff iteration": 5, - "Etot": -1821.750690721944, - "delta_E": 9.994919276363918e-08 + "Etot": -1821.7506907219395, + "delta_E": 9.995151294577569e-08 } ], 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a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json index b19355de1..956858088 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-init-wannier-block_2-wann.json @@ -137,13 +137,13 @@ "centers": [ [ 2.03625, - 2.036251, - 0.67875 + 0.67875, + 2.03625 ], [ 2.03625, - 0.67875, - 2.03625 + 2.03625, + 0.67875 ], [ 0.67875, @@ -157,8 +157,8 @@ ] ], "spreads": [ - 2.23481004, 2.23480997, + 2.23481004, 2.23480994, 2.23480998 ] diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json index d53b4b7c3..5143d4a5f 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-emp-ki.json @@ -644,206 +644,206 @@ ], 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] ] }, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json index c123bd79d..a8754e08d 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-occ-ki.json @@ -644,206 +644,206 @@ ], "float64", [ - -8.543131766922134, - 3.4796820958753143, - 3.4805306670746514, - 3.4805320039721734, - -8.541005421842186, - 3.4692826725469317, - 3.478495457221598, - 3.4784967901990065, - -8.534652183172177, - 3.4381880573739934, - 3.4724093093354123, - 3.4724106400287846, - -8.52414887507816, - 3.3867076040045774, - 3.4623303520177164, - 3.46233167928662, - -8.509621656247962, - 3.3153514213404742, - 3.448354430921227, - 3.4483557535101648, - -8.49124321028027, - 3.224822241613971, - 3.430613578839148, - 3.4306148955340725, - -8.46922883897278, - 3.116004186321842, - 3.409273921888132, - 3.4092752315503096, - 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1.03e-11, 1.14e-11, @@ -4675,7 +4675,7 @@ 8.3e-12, 8.8e-12, 9.34e-12, - 9.9e-12, + 9.89e-12, 1.05e-11, 1.11e-11, 1.17e-11, @@ -4695,7 +4695,7 @@ 1.99e-11, 2.01e-11, 2.02e-11, - 2.03e-11, + 2.02e-11, 2.01e-11, 1.98e-11, 1.94e-11, @@ -4708,12 +4708,12 @@ 1.3e-11, 1.19e-11, 1.07e-11, - 9.57e-12, + 9.56e-12, 8.47e-12, 7.43e-12, 6.46e-12, - 5.57e-12, - 4.76e-12, + 5.56e-12, + 4.75e-12, 4.03e-12, 3.39e-12, 2.83e-12, @@ -13942,7 +13942,7 @@ 5.55e-12, 6.4e-12, 7.31e-12, - 8.29e-12, + 8.28e-12, 9.3e-12, 1.03e-11, 1.14e-11, @@ -14003,7 +14003,7 @@ 8.3e-12, 8.8e-12, 9.34e-12, - 9.9e-12, + 9.89e-12, 1.05e-11, 1.11e-11, 1.17e-11, @@ -14023,7 +14023,7 @@ 1.99e-11, 2.01e-11, 2.02e-11, - 2.03e-11, + 2.02e-11, 2.01e-11, 1.98e-11, 1.94e-11, @@ -14036,12 +14036,12 @@ 1.3e-11, 1.19e-11, 1.07e-11, - 9.57e-12, + 9.56e-12, 8.47e-12, 7.43e-12, 6.46e-12, - 5.57e-12, - 4.76e-12, + 5.56e-12, + 4.75e-12, 4.03e-12, 3.39e-12, 2.83e-12, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_1-wann.json index 54afcad5c..ab8f731ca 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_1-wann.json @@ -747,7 +747,7 @@ "spreads": [ 2.66827312, 2.66827313, - 2.66827313, + 2.66827312, 2.66827313 ], "band structure": { @@ -1213,167 +1213,167 @@ 6.4220532, 6.510444, 6.510444, - -5.4700799, - 6.3881455, + -5.47008, + 6.3881456, 6.5033288, 6.5033288, -5.4648621, 6.3499141, 6.4953128, 6.4953128, - -5.4590226, + -5.4590227, 6.3074313, 6.4864135, 6.4864135, - -5.4525591, - 6.2607775, + -5.4525592, + 6.2607776, 6.4766504, 6.4766504, - -5.4454688, + -5.4454689, 6.2100405, 6.4660447, 6.4660447, -5.437749, - 6.1553149, + 6.155315, 6.4546192, 6.4546192, - -5.4293965, - 6.0967026, + -5.4293966, + 6.0967027, 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-0.48444135, + -0.48444139, 5.3051178, 5.3051178, -3.1503521, - -0.49589093, + -0.49589096, 5.3040915, 5.3040915, -3.143976, - -0.50410426, + -0.50410428, 5.3033597, 5.3033597, -3.1401324, - -0.50904653, + -0.50904654, 5.3029211, 5.3029211, -3.1388482, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_2-wann.json index b20767dad..ed426c101 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_2-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Fa0-postproc-wannier-block_2-wann.json @@ -731,25 +731,25 @@ ], [ 1.654373, - 1.060628, - 1.060629 + 1.060629, + 1.06063 ], [ 1.060628, - 1.65437, + 1.654369, 1.060629 ], [ 1.060627, 1.060629, - 1.654371 + 1.65437 ] ], "spreads": [ 5.6432489, - 5.64325018, - 5.64324798, - 5.64324885 + 5.64325016, + 5.64324799, + 5.64324886 ], "band structure": { "path": { @@ -1192,193 +1192,193 @@ 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-8.040841708683131e-09, + -2.595632215908952, + 3.82651680787369e-16 ] ] } diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json index 8697bc2e3..67444325a 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_1-orbital_33-dft_n+1.json @@ -159,84 +159,84 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1813.5738023649499, + "energy": -1812.8885793756172, "odd_energy": 0.0, - "homo_energy": 8.0601, + "homo_energy": 9.0275, "lumo_energy": null, "mp1_energy": 3.0396124503835655, "mp2_energy": null, "eigenvalues": [ [ - -8.1229, - -5.7955, - -5.7442, - -5.7433, - -5.7433, - -3.9792, - -3.941, - -3.939, - -3.9389, - -3.9272, - -3.9272, - -3.1617, - -3.1617, - -3.1617, - -3.1276, - 0.9884, - 0.9884, - 0.9887, - 0.997, - 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b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json index 7c44c473f..eb3e411e8 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_32-dft_n-1.json @@ -157,7 +157,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1820.669740829926, + "energy": -1820.6697408326472, "odd_energy": 0.0, "homo_energy": null, "lumo_energy": null, @@ -233,7 +233,7 @@ NaN ] ], - "lambda_ii": -259504.77239614402, + "lambda_ii": -259504.77231648433, "orbital_data": { "charge": [ [ @@ -777,216 +777,216 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1819.6583282279867 + "Etot": -1819.6583282293736 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1820.5080647398465 + "Etot": -1820.5080647411103 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1820.5613601634473, - "delta_E": 0.849736511859927 + "Etot": -1820.5613601647067, 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b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-calc_alpha-spin_2-orbital_33-dft_n+1.json @@ -159,84 +159,84 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1812.8883178415645, + "energy": -1813.405127902653, "odd_energy": 0.0, - "homo_energy": 9.031, + "homo_energy": 8.391, "lumo_energy": null, "mp1_energy": 3.0396124503835655, "mp2_energy": null, "eigenvalues": [ [ - -8.1212, - -5.7888, - -5.7884, - -5.7857, - -5.6386, - -3.9812, - -3.9781, - -3.9351, - -3.9329, - -3.9322, - -3.822, - -3.0937, - -3.093, - -3.086, - -3.0128, - 0.96, - 0.9643, - 0.9678, - 1.0252, - 1.0284, - 1.0286, - 2.6538, - 2.6562, - 2.6809, - 2.6857, - 2.6885, - 2.7979, - 2.8012, - 2.8055, - 4.0193, - 4.0244, - 4.0302, - 9.031 + -8.1181, + -5.7838, + -5.7719, + -5.7699, + -5.6692, + -3.968, + -3.9663, + -3.9506, + -3.9316, + -3.9211, + -3.8491, + -3.1254, + -3.121, + -3.1084, + -3.0718, + 0.9656, + 0.975, + 0.9771, + 1.0172, + 1.0242, + 1.0263, + 2.6655, + 2.6704, + 2.6775, + 2.6901, + 2.6914, + 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b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json index 8a7057d29..677165860 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-init-dft_init.json @@ -1356,37 +1356,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1821.7506884109337 + "Etot": -1821.750688410932 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1821.750690065801 + "Etot": -1821.7506900658027 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1821.7506905684993, - "delta_E": 1.6548675885187196e-06 + "Etot": -1821.7506905684988, + "delta_E": 1.6548706820948814e-06 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1821.7506906683882, - "delta_E": 5.026980088896055e-07 + "Etot": -1821.7506906683905, + "delta_E": 5.026960754044804e-07 }, { "iteration": 5, "eff iteration": 5, - "Etot": -1821.7506907221266, - "delta_E": 9.988886802809787e-08 + "Etot": -1821.7506907221273, + "delta_E": 9.989157490725668e-08 } ], 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0.00278, -2e-06, -0.010295, 0.0, @@ -6220,41 +6220,41 @@ 1e-06, 0.000851, -1.2e-05, - -0.010306, + -0.010305, 0.0, - 0.004181, + 0.004182, -2.7e-05, 0.00404, -5.7e-05, 0.00573, -4.1e-05, - 0.004181, + 0.004182, 2.7e-05, -0.018211, 0.0, - 0.032355, + 0.032354, -0.00024, -0.015941, -1e-06, 0.00404, 5.7e-05, - 0.032355, + 0.032354, 0.00024, -0.018231, 0.0, -0.022135, 1e-06, 0.035765, - 0.000494, + 0.000495, -0.041149, -0.000302, - 0.035105, + 0.035106, -3e-06, 0.001621, -2.2e-05, -0.022128, 0.0, - 0.012269, + 0.012268, -8e-05, 0.006256, -8.6e-05, @@ -6270,8 +6270,8 @@ 1e-06, -5e-05, -1e-06, - 0.032343, - 0.000239, + 0.032342, + 0.00024, 0.010593, 0.0, -0.014142, @@ -6280,17 +6280,17 @@ -0.000175, -0.021126, -0.000154, - -0.029984, + -0.029985, 1e-06, 0.070387, - -0.000973, + -0.000974, -0.029863, -1e-06, - -0.090709, + -0.090708, 0.000589, 0.068428, - -0.00095, - 0.021776, + -0.000951, + 0.021775, -0.000161, -0.044979, -0.000292, @@ -6301,44 +6301,44 @@ -0.015631, 1e-06, 0.017903, - 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a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json index 5de19150b..b5b9a82de 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_1-wann.json @@ -748,7 +748,7 @@ "spreads": [ 2.66827806, 2.66827806, - 2.66827807, + 2.66827806, 2.66827805 ], "band structure": { @@ -1213,7 +1213,7 @@ -5.4746584, 6.4220917, 6.5104827, - 6.5104828, + 6.5104827, -5.4700599, 6.3881839, 6.5033675, @@ -1222,35 +1222,35 @@ 6.3499523, 6.4953514, 6.4953514, - -5.4590026, + -5.4590027, 6.3074693, 6.486452, 6.486452, -5.4525391, - 6.2608153, + 6.2608154, 6.4766888, 6.4766888, - -5.4454488, - 6.210078, + -5.4454489, + 6.2100781, 6.4660829, 6.466083, -5.437729, - 6.1553522, - 6.4546573, + 6.1553523, + 6.4546574, 6.4546574, - -5.4293765, + 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-0.50408695, 5.3033902, 5.3033902, -3.1401077, - -0.50902924, + -0.50902925, 5.3029517, 5.3029517, -3.1388235, diff --git a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json index 004ed5b2e..7095a2bc9 100644 --- a/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json +++ b/tests/benchmarks/test_singlepoint_si_ki_dscf_Tr0-postproc-wannier-spin_down_block_2-wann.json @@ -724,31 +724,31 @@ "Im/Re ratio": [], "centers": [ [ - 2.764016, - 2.765124, - -0.105004 + 2.764014, + 2.765123, + -0.105005 ], [ - 1.406445, - 1.307729, - 1.252381 + 1.406446, + 1.307728, + 1.252382 ], [ - 1.283671, - 1.432737, - 1.746826 + 1.283669, + 1.432739, + 1.746825 ], [ - -0.073953, - -0.075365, - 0.389259 + -0.073952, + -0.075364, + 0.38926 ] ], "spreads": [ - 4.10871574, - 4.1085001, - 4.40816359, - 4.4083739 + 4.10871342, + 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"__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json index 475d8b0c7..7709dd910 100644 --- a/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json +++ b/tests/benchmarks/test_wannierize_tio20-pdos-projwfc.json @@ -9111,7 +9111,7 @@ 0.0, 0.0, 0.0, - 1.12e-30, + 9.99e-31, 8.45e-18, 2.69e-17, 6.93e-17, @@ -11013,7 +11013,7 @@ 1.58e-16, 4.18e-17, 9.5e-19, - 7.03e-31, + 8.57e-31, 0.0, 0.0, 0.0, @@ -12711,7 +12711,7 @@ 3.93e-17, 1.52e-17, 7.24e-18, - 1.92e-30, + 2.68e-30, 0.0, 0.0, 0.0, @@ -13466,7 +13466,7 @@ 6.54e-22, 9.52e-22, 1.37e-21, - 1.95e-21, + 1.96e-21, 2.76e-21, 3.85e-21, 5.31e-21, @@ -15772,27 +15772,27 @@ 0.0, 0.0, 0.0, - 4.61e-32, - 1.61e-31, - 3.67e-31, - 8.86e-31, - 2.43e-30, - 5.58e-30, - 1.43e-29, - 2.9e-29, - 5.83e-29, - 1.16e-28, - 2.31e-28, - 4.5e-28, - 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5.83e-19, - 4.91e-19, - 4.12e-19, - 3.45e-19, - 2.88e-19, - 2.41e-19, - 2.01e-19, - 1.68e-19, - 1.42e-19, - 1.2e-19, + 1.8e-18, + 1.61e-18, + 1.43e-18, + 1.26e-18, + 1.1e-18, + 9.51e-19, + 8.19e-19, + 7.01e-19, + 5.97e-19, + 5.06e-19, + 4.28e-19, + 3.62e-19, + 3.05e-19, + 2.58e-19, + 2.18e-19, + 1.85e-19, + 1.58e-19, + 1.36e-19, + 1.17e-19, 1.02e-19, - 8.72e-20, - 7.56e-20, - 6.65e-20, - 5.95e-20, - 5.43e-20, - 5.08e-20, - 4.9e-20, - 4.87e-20, - 5e-20, - 5.31e-20, + 8.97e-20, + 7.96e-20, + 7.15e-20, + 6.53e-20, + 6.07e-20, 5.78e-20, - 6.45e-20, - 7.31e-20, - 8.38e-20, - 9.68e-20, - 1.12e-19, - 1.3e-19, - 1.49e-19, - 1.72e-19, - 1.96e-19, + 5.65e-20, + 5.69e-20, + 5.9e-20, + 6.29e-20, + 6.87e-20, + 7.67e-20, + 8.68e-20, + 9.92e-20, + 1.14e-19, + 1.31e-19, + 1.51e-19, + 1.73e-19, + 1.97e-19, 2.22e-19, 2.5e-19, - 2.78e-19, + 2.79e-19, 3.08e-19, 3.38e-19, 3.68e-19, @@ -20043,79 +20043,79 @@ 4.42e-14, 2.32e-14, 1.2e-14, - 6.15e-15, - 3.13e-15, - 1.59e-15, - 8.07e-16, - 4.16e-16, + 6.19e-15, 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1.04e-17, - 8.2e-18, - 6.39e-18, - 4.94e-18, - 3.77e-18, - 2.85e-18, - 2.13e-18, - 1.58e-18, - 1.15e-18, - 8.35e-19, - 5.98e-19, - 4.24e-19, - 2.97e-19, - 2.06e-19, - 1.41e-19, - 9.6e-20, - 6.45e-20, - 4.29e-20, - 2.82e-20, - 1.83e-20, - 1.18e-20, - 7.5e-21, + 9.07e-17, + 7.89e-17, + 6.81e-17, + 5.81e-17, + 4.91e-17, + 4.11e-17, + 3.41e-17, + 2.8e-17, + 2.27e-17, + 1.83e-17, + 1.45e-17, + 1.14e-17, + 8.92e-18, + 6.88e-18, + 5.25e-18, + 3.96e-18, + 2.96e-18, + 2.19e-18, + 1.6e-18, + 1.16e-18, + 8.3e-19, + 5.88e-19, + 4.12e-19, + 2.86e-19, + 1.96e-19, + 1.33e-19, + 8.93e-20, + 5.93e-20, + 3.9e-20, + 2.54e-20, + 1.63e-20, + 1.04e-20, 5.49e-10, 8.76e-10, 1.38e-09, @@ -24017,8 +24017,8 @@ 0.0, 0.0, 0.0, - 3.72e-35, - 7.81e-35, + 4.76e-35, + 1e-34, 3.19e-16, 1.24e-15, 2.58e-15, @@ -25287,10 +25287,10 @@ 0.0, 0.0, 0.0, - 2.75e-33, - 5.76e-33, - 1.19e-32, - 2.44e-32, + 1.23e-33, + 2.57e-33, + 5.33e-33, + 1.09e-32, 3.45e-16, 1.1e-15, 2.29e-15, @@ -26033,7 +26033,7 @@ 1.75e-16, 7.06e-17, 3.37e-17, - 5.88e-32, + 2.01e-32, 0.0, 0.0, 0.0, @@ -26070,17 +26070,17 @@ 0.0, 0.0, 0.0, - 1.79e-30, - 3.75e-30, - 7.74e-30, - 1.58e-29, - 3.2e-29, - 6.4e-29, - 1.27e-28, - 2.48e-28, - 4.8e-28, - 9.19e-28, - 1.74e-27, + 6.71e-31, + 1.4e-30, + 2.89e-30, + 5.91e-30, + 1.2e-29, + 2.39e-29, + 4.73e-29, + 9.26e-29, + 1.79e-28, + 3.43e-28, + 6.51e-28, 1.71e-16, 3.57e-16, 7.41e-16, @@ -30678,8 +30678,8 @@ 0.0, 0.0, 0.0, - 3.72e-35, - 7.81e-35, + 4.76e-35, + 1e-34, 3.19e-16, 1.24e-15, 2.58e-15, @@ -31948,10 +31948,10 @@ 0.0, 0.0, 0.0, - 2.75e-33, - 5.76e-33, - 1.19e-32, - 2.44e-32, + 1.23e-33, + 2.57e-33, + 5.33e-33, + 1.09e-32, 3.45e-16, 1.1e-15, 2.29e-15, @@ -32694,7 +32694,7 @@ 1.75e-16, 7.06e-17, 3.37e-17, - 5.88e-32, + 2.01e-32, 0.0, 0.0, 0.0, @@ -32731,17 +32731,17 @@ 0.0, 0.0, 0.0, - 1.79e-30, - 3.75e-30, - 7.74e-30, - 1.58e-29, - 3.2e-29, - 6.4e-29, - 1.27e-28, - 2.48e-28, - 4.8e-28, - 9.19e-28, - 1.74e-27, + 6.71e-31, + 1.4e-30, + 2.89e-30, + 5.91e-30, + 1.2e-29, + 2.39e-29, + 4.73e-29, + 9.26e-29, + 1.79e-28, + 3.43e-28, + 6.51e-28, 1.71e-16, 3.57e-16, 7.41e-16, @@ -35755,7 +35755,7 @@ 0.0, 0.0, 0.0, - 7.83e-31, + 7.6e-31, 6.82e-17, 1.94e-16, 5.65e-16, @@ -37657,7 +37657,7 @@ 3.11e-14, 8.15e-15, 3.75e-15, - 2.38e-30, + 2.31e-30, 0.0, 0.0, 0.0, @@ -39355,7 +39355,7 @@ 1.82e-16, 7.59e-17, 3.62e-17, - 6.35e-31, + 5.6e-31, 0.0, 0.0, 0.0, @@ -40104,7 +40104,7 @@ 7.39e-22, 1.15e-21, 1.78e-21, - 2.71e-21, + 2.72e-21, 4.1e-21, 6.13e-21, 9.06e-21, @@ -40118,7 +40118,7 @@ 1.41e-19, 1.89e-19, 2.51e-19, - 3.3e-19, + 3.31e-19, 4.3e-19, 5.53e-19, 7.05e-19, @@ -40132,24 +40132,24 @@ 3.32e-18, 3.84e-18, 4.4e-18, - 4.98e-18, + 4.99e-18, 5.59e-18, - 6.19e-18, + 6.2e-18, 6.8e-18, 7.38e-18, - 7.92e-18, + 7.93e-18, 8.42e-18, - 8.85e-18, + 8.86e-18, 9.21e-18, 9.48e-18, 9.66e-18, 9.73e-18, - 9.7e-18, + 9.71e-18, 9.57e-18, - 9.34e-18, + 9.35e-18, 9.03e-18, - 8.62e-18, - 8.15e-18, + 8.63e-18, + 8.16e-18, 7.63e-18, 7.06e-18, 6.47e-18, @@ -42416,27 +42416,27 @@ 0.0, 0.0, 0.0, - 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1.96e-21, 2.76e-21, 3.85e-21, 5.31e-21, @@ -82382,27 +82382,27 @@ 0.0, 0.0, 0.0, - 4.61e-32, - 1.61e-31, - 3.67e-31, - 8.86e-31, - 2.43e-30, - 5.58e-30, - 1.43e-29, - 2.9e-29, - 5.83e-29, - 1.16e-28, - 2.31e-28, - 4.5e-28, - 8.69e-28, - 1.66e-27, - 3.14e-27, - 5.87e-27, - 1.09e-26, - 2e-26, - 3.62e-26, - 6.52e-26, - 1.16e-25, + 4.7e-32, + 1.7e-31, + 3.86e-31, + 9.24e-31, + 2.51e-30, + 5.74e-30, + 1.46e-29, + 2.97e-29, + 5.95e-29, + 1.18e-28, + 2.35e-28, + 4.59e-28, + 8.85e-28, + 1.69e-27, + 3.19e-27, + 5.97e-27, + 1.11e-26, + 2.03e-26, + 3.68e-26, + 6.61e-26, + 1.18e-25, 2.07e-11, 5.99e-11, 1.45e-10, @@ -83966,65 +83966,65 @@ 0.0, 0.0, 0.0, - 7.76e-35, - 1.63e-34, - 3.46e-34, - 7.18e-34, - 1.46e-33, - 2.95e-33, - 5.88e-33, - 1.16e-32, - 2.26e-32, - 4.36e-32, - 8.35e-32, - 1.58e-31, - 2.95e-31, - 5.46e-31, - 9.98e-31, - 1.81e-30, - 3.24e-30, - 5.77e-30, - 1.01e-29, - 1.76e-29, - 3.02e-29, - 5.14e-29, - 8.65e-29, - 1.44e-28, - 2.38e-28, - 3.88e-28, - 6.28e-28, - 1.01e-27, - 1.6e-27, - 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4.59e-25, - 3.1e-25, - 2.07e-25, - 1.37e-25, - 8.94e-26, - 5.78e-26, - 3.7e-26, - 2.34e-26, - 1.47e-26, - 9.1e-27, - 5.58e-27, - 3.38e-27, - 2.03e-27, - 1.2e-27, - 7.08e-28, - 4.11e-28, - 2.36e-28, - 1.34e-28, - 7.55e-29, - 4.2e-29, - 2.31e-29, - 1.26e-29, - 6.79e-30, - 3.62e-30, - 1.91e-30, - 9.94e-31, - 5.13e-31, - 2.62e-31, - 1.32e-31, - 6.6e-32, - 3.26e-32, - 1.59e-32, - 7.71e-33, - 3.64e-33, + 2.47e-21, + 2.28e-21, + 2.11e-21, + 1.96e-21, + 1.82e-21, + 1.69e-21, + 1.57e-21, + 1.46e-21, + 1.37e-21, + 1.28e-21, + 1.19e-21, + 1.12e-21, + 1.05e-21, + 9.8e-22, + 9.16e-22, + 8.56e-22, + 7.97e-22, + 7.41e-22, + 6.86e-22, + 6.33e-22, + 5.81e-22, + 5.3e-22, + 4.81e-22, + 4.34e-22, + 3.89e-22, + 3.46e-22, + 3.05e-22, + 2.67e-22, + 2.32e-22, + 2e-22, + 1.71e-22, + 1.44e-22, + 1.21e-22, + 1e-22, + 8.25e-23, + 6.71e-23, + 5.41e-23, + 4.32e-23, + 3.41e-23, + 2.67e-23, + 2.06e-23, + 1.58e-23, + 1.2e-23, + 8.99e-24, + 6.67e-24, + 4.9e-24, + 3.56e-24, + 2.56e-24, + 1.83e-24, + 1.29e-24, + 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8.06e-21, - 8.36e-21, - 8.75e-21, - 9.27e-21, - 9.96e-21, - 1.09e-20, - 1.21e-20, - 1.36e-20, - 1.55e-20, - 1.8e-20, - 2.1e-20, - 2.46e-20, - 2.89e-20, - 3.4e-20, - 4e-20, - 4.69e-20, - 5.47e-20, - 6.36e-20, - 7.34e-20, + 3.17e-21, + 3.66e-21, + 4.18e-21, + 4.74e-21, + 5.32e-21, + 5.91e-21, + 6.52e-21, + 7.12e-21, + 7.73e-21, + 8.31e-21, + 8.88e-21, + 9.42e-21, + 9.92e-21, + 1.04e-20, + 1.08e-20, + 1.12e-20, + 1.16e-20, + 1.2e-20, + 1.24e-20, + 1.28e-20, + 1.33e-20, + 1.39e-20, + 1.46e-20, + 1.56e-20, + 1.67e-20, + 1.82e-20, + 2e-20, + 2.24e-20, + 2.52e-20, + 2.87e-20, + 3.28e-20, + 3.77e-20, + 4.35e-20, + 5.02e-20, + 5.78e-20, + 6.65e-20, + 7.61e-20, 1.79e-16, 3.75e-16, 8.72e-16, @@ -86373,54 +86373,54 @@ 3.34e-18, 3.22e-18, 3.08e-18, - 2.92e-18, - 2.75e-18, - 2.57e-18, - 2.38e-18, + 2.93e-18, + 2.76e-18, + 2.58e-18, + 2.39e-18, 2.19e-18, 1.99e-18, - 1.79e-18, - 1.6e-18, - 1.42e-18, - 1.25e-18, - 1.09e-18, - 9.4e-19, - 8.06e-19, - 6.88e-19, - 5.83e-19, - 4.91e-19, - 4.12e-19, - 3.45e-19, - 2.88e-19, - 2.41e-19, - 2.01e-19, - 1.68e-19, - 1.42e-19, - 1.2e-19, + 1.8e-18, + 1.61e-18, + 1.43e-18, + 1.26e-18, + 1.1e-18, + 9.51e-19, + 8.19e-19, + 7.01e-19, + 5.97e-19, + 5.06e-19, + 4.28e-19, + 3.62e-19, + 3.05e-19, + 2.58e-19, + 2.18e-19, + 1.85e-19, + 1.58e-19, + 1.36e-19, + 1.17e-19, 1.02e-19, - 8.72e-20, - 7.56e-20, - 6.65e-20, - 5.95e-20, - 5.43e-20, - 5.08e-20, - 4.9e-20, - 4.87e-20, - 5e-20, - 5.31e-20, + 8.97e-20, + 7.96e-20, + 7.15e-20, + 6.53e-20, + 6.07e-20, 5.78e-20, - 6.45e-20, - 7.31e-20, - 8.38e-20, - 9.68e-20, - 1.12e-19, - 1.3e-19, - 1.49e-19, - 1.72e-19, - 1.96e-19, + 5.65e-20, + 5.69e-20, + 5.9e-20, + 6.29e-20, + 6.87e-20, + 7.67e-20, + 8.68e-20, + 9.92e-20, + 1.14e-19, + 1.31e-19, + 1.51e-19, + 1.73e-19, + 1.97e-19, 2.22e-19, 2.5e-19, - 2.78e-19, + 2.79e-19, 3.08e-19, 3.38e-19, 3.68e-19, @@ -86653,79 +86653,79 @@ 4.42e-14, 2.32e-14, 1.2e-14, - 6.15e-15, - 3.13e-15, - 1.59e-15, - 8.07e-16, - 4.16e-16, + 6.19e-15, + 3.17e-15, + 1.64e-15, + 8.67e-16, 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4.94e-18, - 3.77e-18, - 2.85e-18, - 2.13e-18, - 1.58e-18, - 1.15e-18, - 8.35e-19, - 5.98e-19, - 4.24e-19, - 2.97e-19, - 2.06e-19, - 1.41e-19, - 9.6e-20, - 6.45e-20, - 4.29e-20, - 2.82e-20, - 1.83e-20, - 1.18e-20, - 7.5e-21, + 9.07e-17, + 7.89e-17, + 6.81e-17, + 5.81e-17, + 4.91e-17, + 4.11e-17, + 3.41e-17, + 2.8e-17, + 2.27e-17, + 1.83e-17, + 1.45e-17, + 1.14e-17, + 8.92e-18, + 6.88e-18, + 5.25e-18, + 3.96e-18, + 2.96e-18, + 2.19e-18, + 1.6e-18, + 1.16e-18, + 8.3e-19, + 5.88e-19, + 4.12e-19, + 2.86e-19, + 1.96e-19, + 1.33e-19, + 8.93e-20, + 5.93e-20, + 3.9e-20, + 2.54e-20, + 1.63e-20, + 1.04e-20, 5.49e-10, 8.76e-10, 1.38e-09, @@ -90627,8 +90627,8 @@ 0.0, 0.0, 0.0, - 3.72e-35, - 7.81e-35, + 4.76e-35, + 1e-34, 3.19e-16, 1.24e-15, 2.58e-15, @@ -91897,10 +91897,10 @@ 0.0, 0.0, 0.0, - 2.75e-33, - 5.76e-33, - 1.19e-32, - 2.44e-32, + 1.23e-33, + 2.57e-33, + 5.33e-33, + 1.09e-32, 3.45e-16, 1.1e-15, 2.29e-15, @@ -92643,7 +92643,7 @@ 1.75e-16, 7.06e-17, 3.37e-17, - 5.88e-32, + 2.01e-32, 0.0, 0.0, 0.0, @@ -92680,17 +92680,17 @@ 0.0, 0.0, 0.0, - 1.79e-30, - 3.75e-30, - 7.74e-30, - 1.58e-29, - 3.2e-29, - 6.4e-29, - 1.27e-28, - 2.48e-28, - 4.8e-28, - 9.19e-28, - 1.74e-27, + 6.71e-31, + 1.4e-30, + 2.89e-30, + 5.91e-30, + 1.2e-29, + 2.39e-29, + 4.73e-29, + 9.26e-29, + 1.79e-28, + 3.43e-28, + 6.51e-28, 1.71e-16, 3.57e-16, 7.41e-16, @@ -97288,8 +97288,8 @@ 0.0, 0.0, 0.0, - 3.72e-35, - 7.81e-35, + 4.76e-35, + 1e-34, 3.19e-16, 1.24e-15, 2.58e-15, @@ -98558,10 +98558,10 @@ 0.0, 0.0, 0.0, - 2.75e-33, - 5.76e-33, - 1.19e-32, - 2.44e-32, + 1.23e-33, + 2.57e-33, + 5.33e-33, + 1.09e-32, 3.45e-16, 1.1e-15, 2.29e-15, @@ -99304,7 +99304,7 @@ 1.75e-16, 7.06e-17, 3.37e-17, - 5.88e-32, + 2.01e-32, 0.0, 0.0, 0.0, @@ -99341,17 +99341,17 @@ 0.0, 0.0, 0.0, - 1.79e-30, - 3.75e-30, - 7.74e-30, - 1.58e-29, - 3.2e-29, - 6.4e-29, - 1.27e-28, - 2.48e-28, - 4.8e-28, - 9.19e-28, - 1.74e-27, + 6.71e-31, + 1.4e-30, + 2.89e-30, + 5.91e-30, + 1.2e-29, + 2.39e-29, + 4.73e-29, + 9.26e-29, + 1.79e-28, + 3.43e-28, + 6.51e-28, 1.71e-16, 3.57e-16, 7.41e-16, @@ -102365,7 +102365,7 @@ 0.0, 0.0, 0.0, - 7.83e-31, + 7.6e-31, 6.82e-17, 1.94e-16, 5.65e-16, @@ -104267,7 +104267,7 @@ 3.11e-14, 8.15e-15, 3.75e-15, - 2.38e-30, + 2.31e-30, 0.0, 0.0, 0.0, @@ -105965,7 +105965,7 @@ 1.82e-16, 7.59e-17, 3.62e-17, - 6.35e-31, + 5.6e-31, 0.0, 0.0, 0.0, @@ -106714,7 +106714,7 @@ 7.39e-22, 1.15e-21, 1.78e-21, - 2.71e-21, + 2.72e-21, 4.1e-21, 6.13e-21, 9.06e-21, @@ -106728,7 +106728,7 @@ 1.41e-19, 1.89e-19, 2.51e-19, - 3.3e-19, + 3.31e-19, 4.3e-19, 5.53e-19, 7.05e-19, @@ -106742,24 +106742,24 @@ 3.32e-18, 3.84e-18, 4.4e-18, - 4.98e-18, + 4.99e-18, 5.59e-18, - 6.19e-18, + 6.2e-18, 6.8e-18, 7.38e-18, - 7.92e-18, + 7.93e-18, 8.42e-18, - 8.85e-18, + 8.86e-18, 9.21e-18, 9.48e-18, 9.66e-18, 9.73e-18, - 9.7e-18, + 9.71e-18, 9.57e-18, - 9.34e-18, + 9.35e-18, 9.03e-18, - 8.62e-18, - 8.15e-18, + 8.63e-18, + 8.16e-18, 7.63e-18, 7.06e-18, 6.47e-18, @@ -109026,27 +109026,27 @@ 0.0, 0.0, 0.0, - 6.64e-31, - 1.93e-30, - 4.49e-30, - 1.14e-29, - 5.07e-29, - 1.37e-28, - 3.75e-28, - 7.7e-28, - 1.56e-27, - 3.15e-27, - 6.35e-27, - 1.25e-26, - 2.44e-26, - 4.72e-26, - 9.01e-26, - 1.7e-25, - 3.19e-25, - 5.9e-25, - 1.08e-24, - 1.96e-24, - 3.52e-24, + 7.04e-31, + 2.09e-30, + 4.81e-30, + 1.2e-29, + 5.2e-29, + 1.4e-28, + 3.81e-28, + 7.8e-28, + 1.58e-27, + 3.19e-27, + 6.42e-27, + 1.27e-26, + 2.47e-26, + 4.77e-26, + 9.1e-26, + 1.72e-25, + 3.22e-25, + 5.95e-25, + 1.09e-24, + 1.98e-24, + 3.55e-24, 2.79e-17, 1.65e-16, 4.13e-16, @@ -110610,80 +110610,80 @@ 0.0, 0.0, 0.0, - 2.22e-34, - 4.66e-34, - 1e-33, - 2.36e-33, - 4.82e-33, - 9.74e-33, - 1.95e-32, - 3.86e-32, - 7.56e-32, - 1.46e-31, - 2.88e-31, - 5.48e-31, - 1.03e-30, - 1.92e-30, - 3.55e-30, - 6.47e-30, - 1.17e-29, - 2.16e-29, - 3.84e-29, - 6.78e-29, - 1.18e-28, - 2.05e-28, - 3.53e-28, - 6.02e-28, - 1.02e-27, - 1.71e-27, - 2.85e-27, - 4.72e-27, - 7.76e-27, - 1.27e-26, - 2.06e-26, - 3.33e-26, - 5.35e-26, - 8.57e-26, - 1.36e-25, - 2.16e-25, - 3.41e-25, - 5.36e-25, - 8.38e-25, - 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6.35e-27, - 1.25e-26, - 2.44e-26, - 4.72e-26, - 9.01e-26, - 1.7e-25, - 3.19e-25, - 5.9e-25, - 1.08e-24, - 1.96e-24, - 3.52e-24, + 7.04e-31, + 2.09e-30, + 4.81e-30, + 1.2e-29, + 5.2e-29, + 1.4e-28, + 3.81e-28, + 7.8e-28, + 1.58e-27, + 3.19e-27, + 6.42e-27, + 1.27e-26, + 2.47e-26, + 4.77e-26, + 9.1e-26, + 1.72e-25, + 3.22e-25, + 5.95e-25, + 1.09e-24, + 1.98e-24, + 3.55e-24, 2.79e-17, 1.65e-16, 4.13e-16, @@ -117271,80 +117271,80 @@ 0.0, 0.0, 0.0, - 2.22e-34, - 4.66e-34, - 1e-33, - 2.36e-33, - 4.82e-33, - 9.74e-33, - 1.95e-32, - 3.86e-32, - 7.56e-32, - 1.46e-31, - 2.88e-31, - 5.48e-31, - 1.03e-30, - 1.92e-30, - 3.55e-30, - 6.47e-30, - 1.17e-29, - 2.16e-29, - 3.84e-29, - 6.78e-29, - 1.18e-28, - 2.05e-28, - 3.53e-28, - 6.02e-28, - 1.02e-27, - 1.71e-27, - 2.85e-27, - 4.72e-27, - 7.76e-27, - 1.27e-26, - 2.06e-26, - 3.33e-26, - 5.35e-26, - 8.57e-26, - 1.36e-25, - 2.16e-25, - 3.41e-25, - 5.36e-25, - 8.38e-25, - 1.3e-24, - 2.02e-24, - 3.11e-24, - 4.77e-24, - 7.28e-24, - 1.1e-23, - 1.66e-23, - 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9.87e-27, + 1.95e-26, + 3.82e-26, + 7.4e-26, + 1.42e-25, + 2.69e-25, 4.55e-15, 9.51e-15, 1.97e-14, @@ -129009,7 +129009,7 @@ 0.0, 0.0, 0.0, - 7.92e-31, + 1.1e-30, 1.76e-15, 5.02e-15, 1.43e-14, @@ -130911,7 +130911,7 @@ 1.04e-13, 2.74e-14, 1.19e-14, - 7.23e-30, + 6.62e-30, 0.0, 0.0, 0.0, @@ -132609,7 +132609,7 @@ 1.65e-16, 7.86e-17, 3.75e-17, - 8.96e-31, + 1.2e-30, 0.0, 0.0, 0.0, @@ -135670,7 +135670,7 @@ 0.0, 0.0, 0.0, - 3.04e-29, + 2.67e-29, 3.39e-15, 1.54e-14, 4.67e-14, @@ -137572,7 +137572,7 @@ 2.94e-14, 7.9e-15, 6.81e-17, - 2.04e-29, + 2.24e-29, 0.0, 0.0, 0.0, @@ -139270,7 +139270,7 @@ 2.42e-16, 9.88e-17, 4.71e-17, - 4.98e-29, + 6.86e-29, 0.0, 0.0, 0.0, @@ -142491,7 +142491,7 @@ 3.75e-27, 1.83e-27, 8.85e-28, - 4.16e-28, + 4.15e-28, 3.19e-29, 0.0, 0.0, @@ -145931,7 +145931,7 @@ 7.6e-16, 2.94e-16, 1.4e-16, - 6.21e-31, + 6.33e-31, 0.0, 0.0, 0.0, @@ -146637,7 +146637,7 @@ 0.1, 0.0926, 0.0852, - 0.078, + 0.0779, 0.0709, 0.064, 0.0573, @@ -146681,13 +146681,13 @@ 1.39e-21, 2.14e-21, 3.27e-21, - 4.93e-21, + 4.94e-21, 7.37e-21, 1.09e-20, 1.59e-20, - 2.3e-20, + 2.31e-20, 3.3e-20, - 4.67e-20, + 4.68e-20, 6.55e-20, 9.09e-20, 1.25e-19, @@ -146723,16 +146723,16 @@ 1.19e-17, 1.18e-17, 1.15e-17, - 1.11e-17, + 1.12e-17, 1.07e-17, 1.01e-17, 9.47e-18, - 8.77e-18, + 8.78e-18, 8.05e-18, - 7.3e-18, + 7.31e-18, 6.56e-18, 5.83e-18, - 5.12e-18, + 5.13e-18, 4.46e-18, 3.84e-18, 3.27e-18, @@ -146745,7 +146745,7 @@ 7.9e-19, 6.18e-19, 4.78e-19, - 3.66e-19, + 3.67e-19, 2.78e-19, 2.08e-19, 1.55e-19, @@ -148992,27 +148992,27 @@ 0.0, 0.0, 0.0, - 1.14e-30, - 3.2e-30, - 7.27e-30, - 1.79e-29, - 6.61e-29, - 1.57e-28, - 4.02e-28, - 8.19e-28, - 1.65e-27, - 3.32e-27, - 6.63e-27, - 1.3e-26, - 2.52e-26, - 4.84e-26, - 9.2e-26, - 1.73e-25, - 3.22e-25, - 5.93e-25, - 1.08e-24, - 1.95e-24, - 3.49e-24, + 1.28e-30, + 3.58e-30, + 8.05e-30, + 1.95e-29, + 6.94e-29, + 1.64e-28, + 4.15e-28, + 8.45e-28, + 1.7e-27, + 3.42e-27, + 6.82e-27, + 1.34e-26, + 2.59e-26, + 4.96e-26, + 9.42e-26, + 1.77e-25, + 3.29e-25, + 6.06e-25, + 1.1e-24, + 1.99e-24, + 3.55e-24, 1.31e-13, 3.57e-13, 8.06e-13, @@ -150576,71 +150576,71 @@ 0.0, 0.0, 0.0, - 9.18e-34, - 1.93e-33, - 4.1e-33, - 8.72e-33, - 1.78e-32, - 3.58e-32, - 7.15e-32, - 1.41e-31, - 2.76e-31, - 5.32e-31, - 1.02e-30, - 1.94e-30, - 3.63e-30, - 6.71e-30, - 1.23e-29, - 2.23e-29, - 4e-29, - 7.21e-29, - 1.27e-28, - 2.22e-28, - 3.83e-28, - 6.54e-28, - 1.11e-27, - 1.86e-27, - 3.09e-27, - 5.09e-27, - 8.32e-27, - 1.35e-26, - 2.16e-26, - 3.45e-26, - 5.46e-26, - 8.59e-26, - 1.34e-25, - 2.08e-25, - 3.22e-25, - 4.94e-25, - 7.56e-25, - 1.15e-24, - 1.75e-24, - 2.64e-24, - 3.97e-24, - 5.96e-24, - 8.92e-24, - 1.33e-23, - 1.97e-23, - 2.92e-23, - 4.29e-23, - 6.28e-23, - 9.15e-23, - 1.32e-22, - 1.91e-22, - 2.73e-22, - 3.87e-22, - 5.45e-22, - 7.62e-22, + 9.65e-34, + 2.03e-33, + 4.32e-33, + 9.14e-33, + 1.86e-32, + 3.76e-32, + 7.5e-32, + 1.48e-31, + 2.89e-31, + 5.58e-31, + 1.07e-30, + 2.03e-30, + 3.8e-30, + 7.03e-30, + 1.29e-29, + 2.33e-29, + 4.19e-29, + 7.54e-29, + 1.33e-28, 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2.77e-23, + 1.97e-23, + 1.38e-23, + 9.62e-24, + 6.62e-24, + 4.51e-24, + 3.04e-24, + 2.03e-24, + 1.34e-24, + 8.74e-25, + 5.65e-25, + 3.61e-25, + 2.28e-25, + 1.43e-25, + 8.84e-26, + 5.41e-26, + 3.28e-26, + 1.97e-26, + 1.17e-26, + 6.84e-27, + 3.97e-27, + 2.28e-27, + 1.3e-27, + 7.28e-28, + 4.05e-28, + 2.23e-28, + 1.21e-28, + 6.52e-29, + 3.47e-29, + 1.83e-29, + 9.53e-30, + 4.91e-30, + 2.51e-30, + 1.26e-30, + 6.32e-31, + 3.12e-31, + 1.52e-31, + 7.35e-32, + 3.34e-32, 0.0, 0.0, 0.0, @@ -152629,94 +152629,94 @@ 0.0, 0.0, 0.0, - 4.91e-31, - 1.03e-30, - 2.12e-30, - 4.33e-30, - 8.76e-30, - 1.75e-29, - 3.47e-29, - 6.78e-29, - 1.31e-28, - 2.52e-28, - 4.77e-28, - 8.94e-28, - 1.66e-27, - 3.04e-27, - 5.52e-27, - 9.91e-27, - 1.76e-26, - 3.09e-26, - 5.37e-26, - 9.24e-26, - 1.57e-25, - 2.65e-25, - 4.4e-25, - 7.25e-25, - 1.18e-24, - 1.9e-24, - 3.04e-24, - 4.79e-24, - 7.48e-24, - 1.15e-23, - 1.76e-23, - 2.66e-23, - 3.98e-23, - 5.89e-23, - 8.62e-23, - 1.25e-22, - 1.79e-22, - 2.53e-22, - 3.55e-22, - 4.92e-22, 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1.06e-19, - 1.13e-19, - 1.21e-19, - 1.31e-19, - 1.44e-19, - 1.6e-19, - 1.81e-19, - 2.07e-19, - 2.4e-19, - 2.81e-19, - 3.31e-19, - 3.91e-19, - 4.64e-19, - 5.5e-19, - 6.5e-19, + 1.62e-20, + 1.95e-20, + 2.32e-20, + 2.74e-20, + 3.21e-20, + 3.72e-20, + 4.27e-20, + 4.87e-20, + 5.5e-20, + 6.17e-20, + 6.85e-20, + 7.56e-20, + 8.28e-20, + 9e-20, + 9.73e-20, + 1.04e-19, + 1.12e-19, + 1.19e-19, + 1.26e-19, + 1.33e-19, + 1.41e-19, + 1.49e-19, + 1.57e-19, + 1.67e-19, + 1.79e-19, + 1.93e-19, + 2.1e-19, + 2.31e-19, + 2.58e-19, + 2.9e-19, + 3.3e-19, + 3.79e-19, + 4.39e-19, + 5.1e-19, + 5.94e-19, + 6.93e-19, 6.63e-16, 1.39e-15, 2.89e-15, @@ -152983,52 +152983,52 @@ 5.19e-17, 4.98e-17, 4.75e-17, - 4.5e-17, + 4.51e-17, 4.24e-17, 3.96e-17, - 3.66e-17, - 3.36e-17, - 3.06e-17, - 2.76e-17, - 2.47e-17, - 2.19e-17, - 1.92e-17, - 1.68e-17, - 1.45e-17, - 1.24e-17, - 1.06e-17, - 8.92e-18, - 7.49e-18, - 6.25e-18, - 5.19e-18, - 4.29e-18, - 3.54e-18, - 2.92e-18, - 2.4e-18, - 1.98e-18, - 1.64e-18, - 1.37e-18, - 1.15e-18, - 9.76e-19, - 8.43e-19, - 7.43e-19, - 6.71e-19, - 6.25e-19, - 6.02e-19, - 6.02e-19, - 6.24e-19, - 6.68e-19, - 7.35e-19, - 8.27e-19, - 9.46e-19, - 1.09e-18, - 1.27e-18, - 1.47e-18, - 1.71e-18, - 1.98e-18, - 2.27e-18, - 2.6e-18, - 2.95e-18, + 3.67e-17, + 3.37e-17, + 3.07e-17, + 2.77e-17, + 2.48e-17, + 2.2e-17, + 1.93e-17, + 1.69e-17, + 1.46e-17, + 1.25e-17, + 1.07e-17, + 9.07e-18, + 7.65e-18, + 6.41e-18, + 5.36e-18, + 4.47e-18, + 3.72e-18, + 3.09e-18, + 2.58e-18, + 2.15e-18, + 1.81e-18, + 1.53e-18, + 1.3e-18, + 1.12e-18, + 9.77e-19, + 8.66e-19, + 7.83e-19, + 7.26e-19, + 6.92e-19, + 6.81e-19, + 6.93e-19, + 7.28e-19, + 7.86e-19, + 8.71e-19, + 9.82e-19, + 1.12e-18, + 1.29e-18, + 1.49e-18, + 1.72e-18, + 1.99e-18, + 2.28e-18, + 2.61e-18, + 2.96e-18, 3.33e-18, 3.72e-18, 4.13e-18, @@ -153269,73 +153269,73 @@ 1.56e-11, 7.24e-12, 3.32e-12, - 1.58e-12, - 2.75e-13, - 7.49e-16, - 7.89e-16, - 8.32e-16, - 8.77e-16, - 9.27e-16, - 9.79e-16, - 1.04e-15, - 1.09e-15, - 1.16e-15, - 1.22e-15, - 1.29e-15, - 1.36e-15, - 1.42e-15, - 1.49e-15, - 1.55e-15, - 1.6e-15, - 1.65e-15, - 1.69e-15, - 1.72e-15, - 1.73e-15, - 1.73e-15, - 1.72e-15, - 1.69e-15, + 1.59e-12, + 2.76e-13, + 1.98e-15, + 2.13e-15, + 2.29e-15, + 2.44e-15, + 2.59e-15, + 2.72e-15, + 2.85e-15, + 2.97e-15, + 3.07e-15, + 3.15e-15, + 3.22e-15, + 3.27e-15, + 3.31e-15, + 3.33e-15, + 3.33e-15, + 3.31e-15, + 3.28e-15, + 3.23e-15, + 3.16e-15, + 3.08e-15, + 2.98e-15, + 2.87e-15, + 2.74e-15, + 2.61e-15, + 2.46e-15, + 2.31e-15, + 2.15e-15, + 1.98e-15, + 1.82e-15, 1.65e-15, - 1.6e-15, - 1.53e-15, - 1.45e-15, - 1.36e-15, - 1.27e-15, - 1.17e-15, - 1.07e-15, - 9.63e-16, - 8.6e-16, - 7.61e-16, - 6.66e-16, - 5.77e-16, - 4.95e-16, - 4.2e-16, - 3.52e-16, - 2.93e-16, - 2.41e-16, - 1.96e-16, - 1.58e-16, - 1.25e-16, - 9.88e-17, - 7.7e-17, - 5.94e-17, - 4.53e-17, - 3.42e-17, - 2.56e-17, - 1.89e-17, - 1.38e-17, - 9.99e-18, - 7.15e-18, - 5.06e-18, - 3.55e-18, - 2.46e-18, - 1.69e-18, - 1.14e-18, - 7.68e-19, - 5.1e-19, - 3.35e-19, - 2.18e-19, - 1.4e-19, - 8.9e-20, + 1.49e-15, + 1.33e-15, + 1.18e-15, + 1.03e-15, + 8.98e-16, + 7.73e-16, + 6.59e-16, + 5.57e-16, + 4.65e-16, + 3.85e-16, + 3.16e-16, + 2.56e-16, + 2.06e-16, + 1.64e-16, + 1.29e-16, + 1e-16, + 7.72e-17, + 5.89e-17, + 4.44e-17, + 3.32e-17, + 2.45e-17, + 1.79e-17, + 1.29e-17, + 9.26e-18, + 6.56e-18, + 4.59e-18, + 3.18e-18, + 2.18e-18, + 1.48e-18, + 9.93e-19, + 6.6e-19, + 4.33e-19, + 2.82e-19, + 1.81e-19, + 1.15e-19, 1.71e-06, 2.68e-06, 4.17e-06, @@ -155809,7 +155809,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -162470,7 +162470,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -169135,7 +169135,7 @@ 3.75e-27, 1.83e-27, 8.85e-28, - 4.16e-28, + 4.15e-28, 3.19e-29, 0.0, 0.0, @@ -172575,7 +172575,7 @@ 7.6e-16, 2.94e-16, 1.4e-16, - 6.21e-31, + 6.33e-31, 0.0, 0.0, 0.0, @@ -173281,7 +173281,7 @@ 0.1, 0.0926, 0.0852, - 0.078, + 0.0779, 0.0709, 0.064, 0.0573, @@ -173325,13 +173325,13 @@ 1.39e-21, 2.14e-21, 3.27e-21, - 4.93e-21, + 4.94e-21, 7.37e-21, 1.09e-20, 1.59e-20, - 2.3e-20, + 2.31e-20, 3.3e-20, - 4.67e-20, + 4.68e-20, 6.55e-20, 9.09e-20, 1.25e-19, @@ -173367,16 +173367,16 @@ 1.19e-17, 1.18e-17, 1.15e-17, - 1.11e-17, + 1.12e-17, 1.07e-17, 1.01e-17, 9.47e-18, - 8.77e-18, + 8.78e-18, 8.05e-18, - 7.3e-18, + 7.31e-18, 6.56e-18, 5.83e-18, - 5.12e-18, + 5.13e-18, 4.46e-18, 3.84e-18, 3.27e-18, @@ -173389,7 +173389,7 @@ 7.9e-19, 6.18e-19, 4.78e-19, - 3.66e-19, + 3.67e-19, 2.78e-19, 2.08e-19, 1.55e-19, @@ -175636,27 +175636,27 @@ 0.0, 0.0, 0.0, - 1.14e-30, - 3.2e-30, - 7.27e-30, - 1.79e-29, - 6.61e-29, - 1.57e-28, - 4.02e-28, - 8.19e-28, - 1.65e-27, - 3.32e-27, - 6.63e-27, - 1.3e-26, - 2.52e-26, - 4.84e-26, - 9.2e-26, - 1.73e-25, - 3.22e-25, - 5.93e-25, - 1.08e-24, - 1.95e-24, - 3.49e-24, + 1.28e-30, + 3.58e-30, + 8.05e-30, + 1.95e-29, + 6.94e-29, + 1.64e-28, + 4.15e-28, + 8.45e-28, + 1.7e-27, + 3.42e-27, + 6.82e-27, + 1.34e-26, + 2.59e-26, + 4.96e-26, + 9.42e-26, + 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9.53e-20, - 1e-19, - 1.06e-19, - 1.13e-19, - 1.21e-19, - 1.31e-19, - 1.44e-19, - 1.6e-19, - 1.81e-19, - 2.07e-19, - 2.4e-19, - 2.81e-19, - 3.31e-19, - 3.91e-19, - 4.64e-19, - 5.5e-19, - 6.5e-19, + 1.62e-20, + 1.95e-20, + 2.32e-20, + 2.74e-20, + 3.21e-20, + 3.72e-20, + 4.27e-20, + 4.87e-20, + 5.5e-20, + 6.17e-20, + 6.85e-20, + 7.56e-20, + 8.28e-20, + 9e-20, + 9.73e-20, + 1.04e-19, + 1.12e-19, + 1.19e-19, + 1.26e-19, + 1.33e-19, + 1.41e-19, + 1.49e-19, + 1.57e-19, + 1.67e-19, + 1.79e-19, + 1.93e-19, + 2.1e-19, + 2.31e-19, + 2.58e-19, + 2.9e-19, + 3.3e-19, + 3.79e-19, + 4.39e-19, + 5.1e-19, + 5.94e-19, + 6.93e-19, 6.63e-16, 1.39e-15, 2.89e-15, @@ -179627,52 +179627,52 @@ 5.19e-17, 4.98e-17, 4.75e-17, - 4.5e-17, + 4.51e-17, 4.24e-17, 3.96e-17, - 3.66e-17, - 3.36e-17, - 3.06e-17, - 2.76e-17, - 2.47e-17, - 2.19e-17, - 1.92e-17, - 1.68e-17, - 1.45e-17, - 1.24e-17, - 1.06e-17, - 8.92e-18, - 7.49e-18, - 6.25e-18, - 5.19e-18, - 4.29e-18, - 3.54e-18, - 2.92e-18, - 2.4e-18, - 1.98e-18, - 1.64e-18, 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1.22e-15, - 1.29e-15, - 1.36e-15, - 1.42e-15, - 1.49e-15, - 1.55e-15, - 1.6e-15, - 1.65e-15, - 1.69e-15, - 1.72e-15, - 1.73e-15, - 1.73e-15, - 1.72e-15, - 1.69e-15, + 1.59e-12, + 2.76e-13, + 1.98e-15, + 2.13e-15, + 2.29e-15, + 2.44e-15, + 2.59e-15, + 2.72e-15, + 2.85e-15, + 2.97e-15, + 3.07e-15, + 3.15e-15, + 3.22e-15, + 3.27e-15, + 3.31e-15, + 3.33e-15, + 3.33e-15, + 3.31e-15, + 3.28e-15, + 3.23e-15, + 3.16e-15, + 3.08e-15, + 2.98e-15, + 2.87e-15, + 2.74e-15, + 2.61e-15, + 2.46e-15, + 2.31e-15, + 2.15e-15, + 1.98e-15, + 1.82e-15, 1.65e-15, - 1.6e-15, - 1.53e-15, - 1.45e-15, - 1.36e-15, - 1.27e-15, - 1.17e-15, - 1.07e-15, - 9.63e-16, - 8.6e-16, - 7.61e-16, - 6.66e-16, - 5.77e-16, - 4.95e-16, - 4.2e-16, - 3.52e-16, - 2.93e-16, - 2.41e-16, - 1.96e-16, - 1.58e-16, - 1.25e-16, - 9.88e-17, - 7.7e-17, - 5.94e-17, - 4.53e-17, - 3.42e-17, - 2.56e-17, - 1.89e-17, - 1.38e-17, - 9.99e-18, - 7.15e-18, - 5.06e-18, - 3.55e-18, - 2.46e-18, - 1.69e-18, - 1.14e-18, - 7.68e-19, - 5.1e-19, - 3.35e-19, - 2.18e-19, - 1.4e-19, - 8.9e-20, + 1.49e-15, + 1.33e-15, + 1.18e-15, + 1.03e-15, + 8.98e-16, + 7.73e-16, + 6.59e-16, + 5.57e-16, + 4.65e-16, + 3.85e-16, + 3.16e-16, + 2.56e-16, + 2.06e-16, + 1.64e-16, + 1.29e-16, + 1e-16, + 7.72e-17, + 5.89e-17, + 4.44e-17, + 3.32e-17, + 2.45e-17, + 1.79e-17, + 1.29e-17, + 9.26e-18, + 6.56e-18, + 4.59e-18, + 3.18e-18, + 2.18e-18, + 1.48e-18, + 9.93e-19, + 6.6e-19, + 4.33e-19, + 2.82e-19, + 1.81e-19, + 1.15e-19, 1.71e-06, 2.68e-06, 4.17e-06, @@ -182453,7 +182453,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -189114,7 +189114,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -195779,7 +195779,7 @@ 3.75e-27, 1.83e-27, 8.85e-28, - 4.16e-28, + 4.15e-28, 3.19e-29, 0.0, 0.0, @@ -199219,7 +199219,7 @@ 7.6e-16, 2.94e-16, 1.4e-16, - 6.21e-31, + 6.33e-31, 0.0, 0.0, 0.0, @@ -199925,7 +199925,7 @@ 0.1, 0.0926, 0.0852, - 0.078, + 0.0779, 0.0709, 0.064, 0.0573, @@ -199969,13 +199969,13 @@ 1.39e-21, 2.14e-21, 3.27e-21, - 4.93e-21, + 4.94e-21, 7.37e-21, 1.09e-20, 1.59e-20, - 2.3e-20, + 2.31e-20, 3.3e-20, - 4.67e-20, + 4.68e-20, 6.55e-20, 9.09e-20, 1.25e-19, @@ -200011,16 +200011,16 @@ 1.19e-17, 1.18e-17, 1.15e-17, - 1.11e-17, + 1.12e-17, 1.07e-17, 1.01e-17, 9.47e-18, - 8.77e-18, + 8.78e-18, 8.05e-18, - 7.3e-18, + 7.31e-18, 6.56e-18, 5.83e-18, - 5.12e-18, + 5.13e-18, 4.46e-18, 3.84e-18, 3.27e-18, @@ -200033,7 +200033,7 @@ 7.9e-19, 6.18e-19, 4.78e-19, - 3.66e-19, + 3.67e-19, 2.78e-19, 2.08e-19, 1.55e-19, @@ -202280,27 +202280,27 @@ 0.0, 0.0, 0.0, - 1.14e-30, - 3.2e-30, - 7.27e-30, - 1.79e-29, - 6.61e-29, - 1.57e-28, - 4.02e-28, - 8.19e-28, - 1.65e-27, - 3.32e-27, - 6.63e-27, - 1.3e-26, - 2.52e-26, - 4.84e-26, - 9.2e-26, - 1.73e-25, - 3.22e-25, - 5.93e-25, - 1.08e-24, - 1.95e-24, - 3.49e-24, + 1.28e-30, + 3.58e-30, + 8.05e-30, + 1.95e-29, + 6.94e-29, + 1.64e-28, + 4.15e-28, + 8.45e-28, + 1.7e-27, + 3.42e-27, + 6.82e-27, + 1.34e-26, + 2.59e-26, + 4.96e-26, + 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1.6e-18, + 1.73e-18, + 1.89e-18, + 2.07e-18, + 2.27e-18, + 2.5e-18, + 2.78e-18, + 3.1e-18, + 3.48e-18, + 3.93e-18, + 4.46e-18, + 5.09e-18, + 5.84e-18, + 6.71e-18, + 7.74e-18, + 8.93e-18, 1.03e-17, 1.19e-17, 1.37e-17, @@ -232168,7 +232168,7 @@ 4.73e-18, 4.5e-18, 4.31e-18, - 4.16e-18, + 4.15e-18, 1.78e-12, 3.74e-12, 1.33e-11, @@ -232434,97 +232434,97 @@ 9.46e-20, 9.25e-20, 9.05e-20, - 8.86e-20, + 8.85e-20, 8.66e-20, - 8.45e-20, + 8.44e-20, 8.22e-20, 7.97e-20, - 7.7e-20, - 7.4e-20, - 7.07e-20, - 6.72e-20, - 6.35e-20, - 5.96e-20, - 5.56e-20, - 5.16e-20, - 4.75e-20, - 4.34e-20, - 3.95e-20, - 3.57e-20, - 3.2e-20, - 2.86e-20, - 2.54e-20, - 2.25e-20, - 1.98e-20, - 1.74e-20, - 1.52e-20, - 1.32e-20, - 1.15e-20, - 9.93e-21, - 8.57e-21, - 7.36e-21, - 6.31e-21, - 5.39e-21, - 4.58e-21, - 3.88e-21, - 3.27e-21, - 2.74e-21, - 2.28e-21, - 1.89e-21, - 1.56e-21, - 1.27e-21, - 1.03e-21, - 8.3e-22, - 6.62e-22, - 5.24e-22, - 4.11e-22, - 3.19e-22, - 2.46e-22, - 1.87e-22, - 1.41e-22, - 1.06e-22, - 7.83e-23, - 5.74e-23, - 4.16e-23, - 2.99e-23, - 2.13e-23, - 1.49e-23, - 1.04e-23, - 7.17e-24, - 4.89e-24, - 3.29e-24, - 2.2e-24, - 1.45e-24, - 9.49e-25, - 6.13e-25, - 3.92e-25, - 2.48e-25, - 1.55e-25, - 9.62e-26, - 5.89e-26, - 3.57e-26, - 2.14e-26, - 1.27e-26, - 7.46e-27, - 4.33e-27, - 2.49e-27, - 1.41e-27, - 7.95e-28, - 4.42e-28, - 2.43e-28, - 1.32e-28, - 7.13e-29, - 3.8e-29, - 2e-29, - 1.04e-29, - 5.38e-30, - 2.74e-30, - 1.39e-30, - 6.92e-31, - 3.42e-31, - 1.67e-31, - 8.06e-32, - 3.74e-32, + 7.69e-20, + 7.39e-20, + 7.06e-20, + 6.71e-20, + 6.34e-20, + 5.95e-20, + 5.55e-20, + 5.14e-20, + 4.73e-20, + 4.32e-20, + 3.92e-20, + 3.54e-20, + 3.18e-20, + 2.84e-20, + 2.52e-20, + 2.22e-20, + 1.95e-20, + 1.71e-20, + 1.49e-20, + 1.29e-20, + 1.12e-20, + 9.65e-21, + 8.3e-21, + 7.11e-21, + 6.08e-21, + 5.17e-21, + 4.39e-21, + 3.7e-21, + 3.11e-21, + 2.6e-21, + 2.16e-21, + 1.79e-21, + 1.47e-21, + 1.2e-21, + 9.69e-22, + 7.78e-22, + 6.2e-22, + 4.9e-22, + 3.83e-22, + 2.98e-22, + 2.29e-22, + 1.74e-22, + 1.32e-22, + 9.82e-23, + 7.27e-23, + 5.32e-23, + 3.86e-23, + 2.77e-23, + 1.97e-23, + 1.38e-23, + 9.62e-24, + 6.62e-24, + 4.51e-24, + 3.04e-24, + 2.03e-24, + 1.34e-24, + 8.74e-25, + 5.65e-25, + 3.61e-25, + 2.28e-25, + 1.43e-25, + 8.84e-26, + 5.41e-26, + 3.28e-26, + 1.97e-26, + 1.17e-26, + 6.84e-27, + 3.97e-27, + 2.28e-27, + 1.3e-27, + 7.28e-28, + 4.05e-28, + 2.23e-28, + 1.21e-28, + 6.52e-29, + 3.47e-29, + 1.83e-29, + 9.53e-30, + 4.91e-30, + 2.51e-30, + 1.26e-30, + 6.32e-31, + 3.12e-31, + 1.52e-31, + 7.35e-32, + 3.34e-32, 0.0, 0.0, 0.0, @@ -232561,94 +232561,94 @@ 0.0, 0.0, 0.0, - 4.91e-31, - 1.03e-30, - 2.12e-30, - 4.33e-30, - 8.76e-30, - 1.75e-29, - 3.47e-29, - 6.78e-29, - 1.31e-28, - 2.52e-28, - 4.77e-28, - 8.94e-28, - 1.66e-27, - 3.04e-27, - 5.52e-27, - 9.91e-27, - 1.76e-26, - 3.09e-26, - 5.37e-26, - 9.24e-26, - 1.57e-25, - 2.65e-25, - 4.4e-25, - 7.25e-25, - 1.18e-24, - 1.9e-24, - 3.04e-24, - 4.79e-24, - 7.48e-24, - 1.15e-23, - 1.76e-23, - 2.66e-23, - 3.98e-23, - 5.89e-23, - 8.62e-23, - 1.25e-22, - 1.79e-22, - 2.53e-22, - 3.55e-22, - 4.92e-22, - 6.75e-22, - 9.17e-22, - 1.23e-21, - 1.64e-21, - 2.15e-21, - 2.8e-21, - 3.61e-21, - 4.61e-21, - 5.81e-21, - 7.26e-21, - 8.97e-21, - 1.1e-20, + 5.8e-31, + 1.21e-30, + 2.5e-30, + 5.11e-30, + 1.03e-29, + 2.07e-29, + 4.09e-29, + 8e-29, + 1.55e-28, + 2.97e-28, + 5.62e-28, + 1.05e-27, + 1.96e-27, + 3.59e-27, + 6.51e-27, + 1.17e-26, + 2.08e-26, + 3.65e-26, + 6.35e-26, + 1.09e-25, + 1.86e-25, + 3.12e-25, + 5.2e-25, + 8.57e-25, + 1.4e-24, + 2.25e-24, + 3.59e-24, + 5.66e-24, + 8.84e-24, + 1.36e-23, + 2.08e-23, + 3.15e-23, + 4.71e-23, + 6.97e-23, + 1.02e-22, + 1.48e-22, + 2.12e-22, + 3e-22, + 4.21e-22, + 5.85e-22, + 8.03e-22, + 1.09e-21, + 1.47e-21, + 1.95e-21, + 2.57e-21, + 3.36e-21, + 4.33e-21, + 5.53e-21, + 6.99e-21, + 8.75e-21, + 1.08e-20, 1.33e-20, - 1.59e-20, - 1.89e-20, - 2.22e-20, - 2.59e-20, - 2.99e-20, - 3.41e-20, - 3.86e-20, - 4.33e-20, - 4.82e-20, - 5.31e-20, - 5.81e-20, - 6.3e-20, - 6.79e-20, - 7.26e-20, - 7.73e-20, - 8.18e-20, - 8.62e-20, - 9.07e-20, - 9.53e-20, - 1e-19, - 1.06e-19, - 1.13e-19, - 1.21e-19, - 1.31e-19, - 1.44e-19, - 1.6e-19, - 1.81e-19, - 2.07e-19, - 2.4e-19, - 2.81e-19, - 3.31e-19, - 3.91e-19, - 4.64e-19, - 5.5e-19, - 6.5e-19, + 1.62e-20, + 1.95e-20, + 2.32e-20, + 2.74e-20, + 3.21e-20, + 3.72e-20, + 4.27e-20, + 4.87e-20, + 5.5e-20, + 6.17e-20, + 6.85e-20, + 7.56e-20, + 8.28e-20, + 9e-20, + 9.73e-20, + 1.04e-19, + 1.12e-19, + 1.19e-19, + 1.26e-19, + 1.33e-19, + 1.41e-19, + 1.49e-19, + 1.57e-19, + 1.67e-19, + 1.79e-19, + 1.93e-19, + 2.1e-19, + 2.31e-19, + 2.58e-19, + 2.9e-19, + 3.3e-19, + 3.79e-19, + 4.39e-19, + 5.1e-19, + 5.94e-19, + 6.93e-19, 6.63e-16, 1.39e-15, 2.89e-15, @@ -232915,52 +232915,52 @@ 5.19e-17, 4.98e-17, 4.75e-17, - 4.5e-17, + 4.51e-17, 4.24e-17, 3.96e-17, - 3.66e-17, - 3.36e-17, - 3.06e-17, - 2.76e-17, - 2.47e-17, - 2.19e-17, - 1.92e-17, - 1.68e-17, - 1.45e-17, - 1.24e-17, - 1.06e-17, - 8.92e-18, - 7.49e-18, - 6.25e-18, - 5.19e-18, - 4.29e-18, - 3.54e-18, - 2.92e-18, - 2.4e-18, - 1.98e-18, - 1.64e-18, - 1.37e-18, - 1.15e-18, - 9.76e-19, - 8.43e-19, - 7.43e-19, - 6.71e-19, - 6.25e-19, - 6.02e-19, - 6.02e-19, - 6.24e-19, - 6.68e-19, - 7.35e-19, - 8.27e-19, - 9.46e-19, - 1.09e-18, - 1.27e-18, - 1.47e-18, - 1.71e-18, - 1.98e-18, - 2.27e-18, - 2.6e-18, - 2.95e-18, + 3.67e-17, + 3.37e-17, + 3.07e-17, + 2.77e-17, + 2.48e-17, + 2.2e-17, + 1.93e-17, + 1.69e-17, + 1.46e-17, + 1.25e-17, + 1.07e-17, + 9.07e-18, + 7.65e-18, + 6.41e-18, + 5.36e-18, + 4.47e-18, + 3.72e-18, + 3.09e-18, + 2.58e-18, + 2.15e-18, + 1.81e-18, + 1.53e-18, + 1.3e-18, + 1.12e-18, + 9.77e-19, + 8.66e-19, + 7.83e-19, + 7.26e-19, + 6.92e-19, + 6.81e-19, + 6.93e-19, + 7.28e-19, + 7.86e-19, + 8.71e-19, + 9.82e-19, + 1.12e-18, + 1.29e-18, + 1.49e-18, + 1.72e-18, + 1.99e-18, + 2.28e-18, + 2.61e-18, + 2.96e-18, 3.33e-18, 3.72e-18, 4.13e-18, @@ -233201,73 +233201,73 @@ 1.56e-11, 7.24e-12, 3.32e-12, - 1.58e-12, - 2.75e-13, - 7.49e-16, - 7.89e-16, - 8.32e-16, - 8.77e-16, - 9.27e-16, - 9.79e-16, - 1.04e-15, - 1.09e-15, - 1.16e-15, - 1.22e-15, - 1.29e-15, - 1.36e-15, - 1.42e-15, - 1.49e-15, - 1.55e-15, - 1.6e-15, - 1.65e-15, - 1.69e-15, - 1.72e-15, - 1.73e-15, - 1.73e-15, - 1.72e-15, - 1.69e-15, + 1.59e-12, + 2.76e-13, + 1.98e-15, + 2.13e-15, + 2.29e-15, + 2.44e-15, + 2.59e-15, + 2.72e-15, + 2.85e-15, + 2.97e-15, + 3.07e-15, + 3.15e-15, + 3.22e-15, + 3.27e-15, + 3.31e-15, + 3.33e-15, + 3.33e-15, + 3.31e-15, + 3.28e-15, + 3.23e-15, + 3.16e-15, + 3.08e-15, + 2.98e-15, + 2.87e-15, + 2.74e-15, + 2.61e-15, + 2.46e-15, + 2.31e-15, + 2.15e-15, + 1.98e-15, + 1.82e-15, 1.65e-15, - 1.6e-15, - 1.53e-15, - 1.45e-15, - 1.36e-15, - 1.27e-15, - 1.17e-15, - 1.07e-15, - 9.63e-16, - 8.6e-16, - 7.61e-16, - 6.66e-16, - 5.77e-16, - 4.95e-16, - 4.2e-16, - 3.52e-16, - 2.93e-16, - 2.41e-16, - 1.96e-16, - 1.58e-16, - 1.25e-16, - 9.88e-17, - 7.7e-17, - 5.94e-17, - 4.53e-17, - 3.42e-17, - 2.56e-17, - 1.89e-17, - 1.38e-17, - 9.99e-18, - 7.15e-18, - 5.06e-18, - 3.55e-18, - 2.46e-18, - 1.69e-18, - 1.14e-18, - 7.68e-19, - 5.1e-19, - 3.35e-19, - 2.18e-19, - 1.4e-19, - 8.9e-20, + 1.49e-15, + 1.33e-15, + 1.18e-15, + 1.03e-15, + 8.98e-16, + 7.73e-16, + 6.59e-16, + 5.57e-16, + 4.65e-16, + 3.85e-16, + 3.16e-16, + 2.56e-16, + 2.06e-16, + 1.64e-16, + 1.29e-16, + 1e-16, + 7.72e-17, + 5.89e-17, + 4.44e-17, + 3.32e-17, + 2.45e-17, + 1.79e-17, + 1.29e-17, + 9.26e-18, + 6.56e-18, + 4.59e-18, + 3.18e-18, + 2.18e-18, + 1.48e-18, + 9.93e-19, + 6.6e-19, + 4.33e-19, + 2.82e-19, + 1.81e-19, + 1.15e-19, 1.71e-06, 2.68e-06, 4.17e-06, @@ -235741,7 +235741,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -242402,7 +242402,7 @@ 6.15e-14, 2.21e-26, 1.12e-26, - 5.57e-27, + 5.58e-27, 2.75e-27, 1.34e-27, 6.5e-28, @@ -246877,5 +246877,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json index 4010a3fd1..816f60bf6 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-bands.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-bands.json @@ -1730,5 +1730,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-pw2wan.json index d139feb62..2d87bd061 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-pw2wan.json @@ -132,5 +132,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann.json index bfe36f00f..30a4eff2d 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann.json @@ -2089,5 +2089,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann_preproc.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann_preproc.json index a5e765152..4801bed5e 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_1-wann_preproc.json @@ -214,5 +214,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-pw2wan.json index d6cef83a0..645be63b2 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-pw2wan.json @@ -132,5 +132,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann.json index 4db25bc20..f8940be2e 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann.json @@ -2913,5 +2913,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann_preproc.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann_preproc.json index afc888337..7bbb19d33 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_2-wann_preproc.json @@ -210,5 +210,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-pw2wan.json index f83f0866c..29787535e 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-pw2wan.json @@ -132,5 +132,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann.json index d14c90507..fa5affa69 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann.json @@ -2501,5 +2501,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann_preproc.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann_preproc.json index 22758b18b..436e6b272 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann_preproc.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_3-wann_preproc.json @@ -212,5 +212,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-pw2wan.json index ce23e829b..66b1e3e6c 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-pw2wan.json @@ -132,5 +132,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json index bef6b05a0..4ca78d01c 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann.json @@ -2078,7 +2078,7 @@ 5.7867157, 5.8016651, 6.6580002, - 6.7907435, + 6.7907434, 7.4612292, 8.5561513, 8.5973946, @@ -2183,7 +2183,7 @@ 3.7638585, 4.1967018, 4.6759053, - 5.7928945, + 5.7928946, 5.8155003, 6.5661815, 6.7686098, @@ -2544,7 +2544,7 @@ 4.4527392, 5.2360541, 5.8247287, - 5.8583444, + 5.8583443, 6.2206623, 6.5397092, 7.3841669, @@ -2563,7 +2563,7 @@ 7.5450264, 8.1285416, 8.6559642, - 9.1678829, + 9.1678828, 4.1792659, 4.4676617, 5.2876962, @@ -2636,7 +2636,7 @@ 8.054013, 8.6708739, 9.0992637, - 4.2594311, + 4.2594312, 4.5055212, 5.4528545, 5.8349313, @@ -2757,7 +2757,7 @@ 8.7220047, 8.9852474, 4.3817077, - 4.5361043, + 4.5361042, 5.7589322, 5.8471981, 5.8657683, @@ -2795,7 +2795,7 @@ 4.4139081, 4.5354367, 5.8505665, - 5.8568465, + 5.8568464, 5.8651916, 6.1225983, 6.2796877, @@ -3035,7 +3035,7 @@ 4.4139081, 4.5354367, 5.8505665, - 5.8568465, + 5.8568464, 5.8651916, 6.1225983, 6.2796877, @@ -3069,7 +3069,7 @@ 8.7357324, 8.9629622, 4.3817077, - 4.5361043, + 4.5361042, 5.7589322, 5.8471981, 5.8657683, @@ -3188,7 +3188,7 @@ 8.0292951, 8.678586, 9.0762908, - 4.2594311, + 4.2594312, 4.5055212, 5.4528545, 5.8349313, @@ -3283,12 +3283,12 @@ 7.5450264, 8.1285416, 8.6559642, - 9.1678829, + 9.1678828, 4.1519816, 4.4527392, 5.2360541, 5.8247287, - 5.8583444, + 5.8583443, 6.2206623, 6.5397092, 7.3841669, @@ -3647,7 +3647,7 @@ 3.7638585, 4.1967018, 4.6759053, - 5.7928945, + 5.7928946, 5.8155003, 6.5661815, 6.7686098, @@ -3758,7 +3758,7 @@ 5.7867157, 5.8016651, 6.6580002, - 6.7907435, + 6.7907434, 7.4612292, 8.5561513, 8.5973946, @@ -4149,5 +4149,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann_preproc.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann_preproc.json index 096da02a7..e1e07f119 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann_preproc.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_4-wann_preproc.json @@ -204,5 +204,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-pw2wan.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-pw2wan.json index 04d6fb002..c4610575e 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-pw2wan.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-pw2wan.json @@ -132,5 +132,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json index 892f40e6f..13bd6016f 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann.json @@ -966,7 +966,7 @@ 1.19187443, 1.25111338, 1.503274, - 1.57609773, + 1.57609772, 1.19187448, 1.1918744, 1.25111312, @@ -3738,5 +3738,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann_preproc.json b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann_preproc.json index e8db1b273..dea9e2d2d 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann_preproc.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-block_5-wann_preproc.json @@ -207,5 +207,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json index 16497e98a..888a7a022 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-nscf.json @@ -600,5 +600,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json index 0a6692f37..6594c6221 100644 --- a/tests/benchmarks/test_wannierize_tio20-wannier-scf.json +++ b/tests/benchmarks/test_wannierize_tio20-wannier-scf.json @@ -429,5 +429,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-ki.json index 2f2262714..810d23bd1 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-ki.json @@ -344,14 +344,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1296.3946594604088 + "Etot": -1296.3946594604026 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -5.066583920462398 + "Etot": -5.0665840682610295 } ] }, @@ -365,189 +365,190 @@ ], "complex128", [ - -39.70899963324839, - 1.1648799904249786e-15, - 4.559238531272925e-16, - -1.6681912955149077e-14, - -2.907780346573353e-14, - -7.552676224865853e-16, - 1.25699821605628e-14, - 2.8677837933962146e-14, - -6.6081192230575e-15, - 4.820457285261481e-16, - -4.33924851231746e-14, - 1.727674686438064e-14, - -9.724070639514788e-15, - -1.6521479241894056e-15, - -1.1921436166094567e-14, - 1.0165212199879044e-14, - 8.387600979411572e-15, - 4.928121236724971e-14, - 0.0, - 0.0, - 4.559238531272925e-16, - 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"__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_1-dft_n-1.json index 1d5a0097e..2be603722 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_1-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1256.2082996086885, + "energy": -1256.208300150195, "odd_energy": 0.0, "homo_energy": 0.0216, "lumo_energy": null, @@ -125,28 +125,28 @@ "eigenvalues": [ [ NaN, - -29.4798, + -29.4796, -25.6194, -24.8287, - -24.8215, - -19.2175, - -18.1123, - -17.918, + -24.8214, + -19.2174, + -18.1122, + -17.9179, 0.0216 ], [ - -47.6169, - -39.7024, - -29.8242, - -26.6774, - -25.6112, + -47.6166, + -39.7022, + -29.8241, + -26.6771, + -25.611, -25.2355, - -19.4432, + -19.4433, -18.3682, -18.2149 ] ], - "lambda_ii": -45.88279976067485, + "lambda_ii": -45.88282222394162, "orbital_data": { "charge": [ [ @@ -322,96 +322,96 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1253.257530622774 + "Etot": -1253.2575305331914 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1255.733731223737 + "Etot": -1255.7337312499392 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1256.0760454793156, - "delta_E": 2.476200600962863 + "Etot": -1256.0760433562293, + "delta_E": 2.476200716747873 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1256.1626734907147, - "delta_E": 0.3423142555785822 + "Etot": -1256.1626657107574, + "delta_E": 0.3423121062904208 }, { "iteration": 5, "eff iteration": 5, - "Etot": -1256.1912025169997, - "delta_E": 0.08662801139920913 + "Etot": -1256.1912082053707, + "delta_E": 0.08662235452775935 }, { "iteration": 6, "eff iteration": 6, - "Etot": -1256.2007268937518, - "delta_E": 0.028529026285016756 + "Etot": 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"results": { - "energy": -1298.216742190911, + "energy": -1298.216742566428, "odd_energy": 0.0, - "homo_energy": 2.3389, + "homo_energy": 2.3394, "lumo_energy": null, "mp1_energy": 1.5701939936834828, "mp2_energy": null, "eigenvalues": [ [ - -25.3937, - -18.6518, - -10.7621, - -6.2455, - -6.0647, - -5.7633, - -0.7361, - 0.3687, - 0.542, - 2.3389 + -25.3932, + -18.6513, + -10.7617, + -6.2451, + -6.0643, + -5.7629, + -0.7357, + 0.3691, + 0.5424, + 2.3394 ], [ - -24.9089, - -18.2599, - -10.1445, - -5.7439, - -5.5188, - -5.0408, - 0.3182, - 0.5529, - 0.7697 + -24.9084, + -18.2595, + -10.144, + -5.7435, + -5.5183, + -5.0404, + 0.3186, + 0.5533, + 0.7701 ] ], - "lambda_ii": 2.335636982767829, + "lambda_ii": 2.3361041090495727, "orbital_data": { "charge": [ [ @@ -333,138 +333,138 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1296.5045281527705 + "Etot": -1296.504528223354 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1297.7851557607796 + "Etot": -1297.785155779557 }, { 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0.42423731795989195, + 209.53761197278766, + -4.484401508514102e-16 ] ] } @@ -798,5 +798,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_10-pz_print.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_10-pz_print.json index 099426580..26d716099 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_10-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_10-pz_print.json @@ -123,8 +123,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1270.9068086768418, - "odd_energy": 25.487850782248156, + "energy": -1270.9068087067742, + "odd_energy": 25.48785075503677, "homo_energy": -8.4874, "lumo_energy": -6.1684, "mp1_energy": null, @@ -347,14 +347,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1270.9068086772404 + "Etot": -1270.9068087054293 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -12.336853724062165 + "Etot": -12.336853881800026 } ] }, @@ -368,190 +368,190 @@ ], "complex128", [ - -38.22409929234134, - 1.0435197653706418e-15, - -8.884836484689242e-08, - 4.2369704121975124e-07, - 0.035639174742792566, - -0.05488302957410152, - 3.8285932689800217e-07, - -4.396108233710911e-07, - -7.114658034378054e-09, - 1.2560195600799185e-07, - -0.0034629988734014247, - 0.061589418210171096, - -2.4255694741022688e-06, - 1.4453741521708364e-06, - 1.3659188488499634e-06, - 1.3821053011494132e-06, - -0.0008654590825219859, - 0.02450664357776019, - 0.0, - 0.0, - -8.884836484689242e-08, - -4.2369704121975124e-07, - -29.789685029180315, - -2.373343903254969e-15, - 2.3445152866729554e-07, - 1.1894810903843904e-07, - 2.1462020202308406e-06, - 1.2960385334453029e-06, - -0.03420654395117039, - 0.01244228612124752, - -1.7935688047408982e-07, - 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a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_2-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1263.4820657869784, + "energy": -1263.4820670686347, "odd_energy": 0.0, "homo_energy": 0.0108, "lumo_energy": null, @@ -124,29 +124,29 @@ "mp2_energy": null, "eigenvalues": [ [ - -45.5025, + -45.5029, NaN, - -25.3279, - -24.6855, - -24.6746, - -19.1361, - -18.1711, - -17.8974, + -25.3284, + -24.6857, + -24.675, + -19.1363, + -18.1714, + -17.8977, 0.0108 ], [ - -46.4982, - -39.7596, - -29.7507, - -25.6223, - -25.2784, - -24.937, - -19.9439, - -18.8003, - -18.5276 + -46.4984, + -39.7601, + -29.751, + -25.6225, + -25.2788, + -24.9372, + -19.9444, + -18.8006, + -18.528 ] ], - "lambda_ii": -38.24333239067222, + "lambda_ii": -38.2435737413097, "orbital_data": { "charge": [ [ @@ -322,114 +322,114 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1261.5167476491933 + 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a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_3-dft_n-1.json index dbc3a941b..d3a1d8b5a 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_3-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1272.1667680314165, + "energy": -1272.1667681076083, "odd_energy": 0.0, "homo_energy": 0.0017, "lumo_energy": null, @@ -146,7 +146,7 @@ -18.154 ] ], - "lambda_ii": -29.099109005326937, + "lambda_ii": -29.099108965244568, "orbital_data": { "charge": [ [ @@ -322,90 +322,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1270.8456351816828 + "Etot": -1270.8456350987838 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1271.9536517913743 + "Etot": -1271.953651816302 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1272.1235747527774, - "delta_E": 1.1080166096917994 + "Etot": 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a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_4-dft_n-1.json index 4bba34897..049af6317 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_4-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1276.7102597289104, + "energy": -1276.710247516441, "odd_energy": 0.0, "homo_energy": -0.0002, "lumo_energy": null, @@ -124,29 +124,29 @@ "mp2_energy": null, "eigenvalues": [ [ - -45.0641, - -38.0082, - -29.076, + -45.0643, + -38.0083, + -29.0759, NaN, - -24.4544, - -18.7251, - -17.5422, - -17.4713, + -24.454, + -18.7249, + -17.5421, + -17.4712, -0.0002 ], [ - -46.2787, - -38.3517, + -46.2789, + -38.3518, -29.7463, - -27.39, - -24.9005, - -24.6713, - -19.0979, - -17.6056, - -17.5689 + -27.3902, + -24.9006, + -24.671, + -19.0978, + -17.6055, + -17.5686 ] ], - "lambda_ii": 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newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_6-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_6-dft_n-1.json index 5994b50bc..ca36f064f 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_6-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_6-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1277.1244206322274, + "energy": -1277.1244236826235, "odd_energy": 0.0, "homo_energy": 0.0003, "lumo_energy": null, @@ -146,7 +146,7 @@ -17.9374 ] ], - "lambda_ii": -24.018824788555182, + "lambda_ii": -24.01882544536547, "orbital_data": { "charge": [ [ @@ -322,102 +322,102 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1275.3354713404017 + "Etot": -1275.3354712652194 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1276.7809136643752 + "Etot": -1276.7809136836952 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1277.0284663902576, - 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-28.8403, - -24.5618, - -24.354, - -23.957, + -44.5976, + -37.4876, + -28.8398, + -24.5598, + -24.3539, + -23.9561, NaN, - -17.523, + -17.5231, -0.0002 ], [ - -44.8258, - -38.4162, - -29.4944, - -25.0208, - -24.8247, - -24.0633, - -20.7266, - -18.2488, - -17.8294 + -44.8254, + -38.4165, + -29.4942, + -25.0205, + -24.8248, + -24.0625, + -20.7273, + -18.2492, + -17.8296 ] ], - "lambda_ii": -17.89006706644363, + "lambda_ii": -17.89139432736273, "orbital_data": { "charge": [ [ @@ -322,102 +322,108 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1281.1591670980354 + "Etot": -1281.1591670247842 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1282.4459220853719 + "Etot": -1282.4459220986896 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1282.6595588278756, - "delta_E": 1.2867549873366437 + "Etot": -1282.6595588728017, + "delta_E": 1.2867550739055253 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1282.7129317325118, - "delta_E": 0.21363674250330164 + "Etot": 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+ -1.813632729565361e-06, + -17.848879043293646, + 1.9328264881453846e-15 ] ] } @@ -845,5 +851,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_8-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_8-dft_n-1.json index fd2ef57aa..baabd22a6 100644 --- a/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_8-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_1-calc_alpha-orbital_8-dft_n-1.json @@ -116,7 +116,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -1283.632574146854, + "energy": -1283.6325742556996, "odd_energy": 0.0, "homo_energy": -0.0002, "lumo_energy": null, @@ -146,7 +146,7 @@ -18.4676 ] ], - "lambda_ii": -17.402652674985053, + "lambda_ii": -17.402652569876405, "orbital_data": { "charge": 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+ -3.317191549497371e-15 ] ] } @@ -833,5 +833,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_1-final-ki_final.json index b545fa2b0..a0d2b101f 100644 --- a/tests/benchmarks/tutorials-tutorial_1-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_1-final-ki_final.json @@ -123,7 +123,7 @@ "results": { "energy": -1296.3946594590898, "odd_energy": 0.0, - "homo_energy": -12.5204, + "homo_energy": -12.5201, "lumo_energy": -1.8221, "mp1_energy": null, "mp2_energy": null, @@ -135,9 +135,9 @@ -19.6844, -19.4901, -19.2702, - -13.6039, + -13.604, -12.7621, - -12.5204, + -12.5201, -1.8221 ], [ @@ -147,9 +147,9 @@ -19.6844, -19.4901, -19.2702, - -13.6039, + -13.604, -12.7621, - -12.5204, + -12.5201, -1.8221 ] ], @@ -345,14 +345,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1296.3946594604088 + "Etot": -1296.3946594604026 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -3.6441654636460954 + "Etot": -3.644166214680562 } ] }, @@ -366,184 +366,184 @@ ], "complex128", [ - -40.1863598504013, - 1.2211268061626995e-15, - 1.281999210763204e-15, - -1.7298053087207566e-14, - -1.2273098865407012e-14, - 1.0762563620433842e-14, - 1.3048186954525182e-14, - 2.844192718474296e-14, - -6.5265583181595556e-15, - 1.2793361579971304e-15, - -4.1404007085846636e-14, - 2.114749342962439e-14, - -9.252028375460671e-15, - -2.7378451315138716e-15, - -1.1777204191081773e-14, - 9.633946408180089e-15, - 6.509757847721293e-15, - 5.192464904595275e-14, - 0.0, - 0.0, - 1.281999210763204e-15, - 1.7298053087207566e-14, - -32.91259367211121, - -2.297885662079663e-15, - 1.176629835165714e-14, - 9.599857050389207e-15, - -1.7937606034056402e-14, - -5.239669131000687e-15, - 1.8881690562164636e-15, 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[ - 0.6556908202756268, - 0.7275707663665703, - 0.7838595104257121, - 0.6638586789326443, - 0.7723536193529208, - 0.7268485216516467, - 0.7298878669815005, - 0.741898566503935, - 0.7793106657188581, - 0.7173891887295942 + 0.6556907467049403, + 0.7275705755592283, + 0.7838594845502541, + 0.6638603927286634, + 0.7723535931495971, + 0.7268480444529926, + 0.7298890134638342, + 0.7418985384942774, + 0.7792634021075107, + 0.7173891387853332 ] ], "fixed_band": null, @@ -1279,5 +1279,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin1.json b/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin1.json index 3e084ec31..adacda492 100644 --- a/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin1.json +++ b/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin1.json @@ -240,17 +240,17 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 4429.032822886026 + "Etot": 4429.032822886025 }, { "iteration": 2, "eff iteration": 2, - "Etot": 1493.9986873308692 + "Etot": 1493.9986873308696 }, { "iteration": 3, "eff iteration": 3, - "Etot": 71.39368578204197, + "Etot": 71.39368578204171, "delta_E": 2935.0341355552605 }, { @@ -274,7 +274,7 @@ { "iteration": 7, "eff iteration": 7, - "Etot": -1232.597235923342, + "Etot": -1232.5972359233413, "delta_E": 140.99054209557718 }, { @@ -287,529 +287,529 @@ "iteration": 9, "eff iteration": 9, "Etot": -1264.5125175560331, - "delta_E": 22.374203969797982 + "delta_E": 22.374203969798526 }, { "iteration": 10, "eff iteration": 10, - "Etot": -1270.5090631277021, + "Etot": -1270.5090631277026, "delta_E": 9.541077662893498 }, { "iteration": 11, "eff iteration": 11, - "Etot": -1275.3562074593722, + "Etot": -1275.356207459372, "delta_E": 5.996545571669302 }, { 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2.1590089976751205e-15 ] ] } @@ -1077,5 +1077,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin2.json b/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin2.json index e8c6ae4cc..32de69fa3 100644 --- a/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin2.json +++ b/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin2.json @@ -347,55 +347,55 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -1296.3946593225553 + "Etot": -1296.394659322552 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1296.394659419075, - "delta_E": 2.1468799985796705e-07 + "Etot": -1296.394659419077, + "delta_E": 2.1468490628178594e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1296.3946594445365, - "delta_E": 9.651996356621944e-08 + "Etot": 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b/tests/benchmarks/tutorials-tutorial_1-init-dft_init_nspin2_dummy.json @@ -342,7 +342,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 4428.84610630492 + "Etot": 4428.846106304921 } ], "empty": [ @@ -364,183 +364,183 @@ "complex128", [ 247.94393857759627, - -2.6552377353044017e-16, - 21.04552682553796, - -0.025222646968756, - 14.017106122015132, - -0.0065895835352073545, - 10.933756499984819, - -0.3345721221531708, - 8.741144208987617, - 0.005990618014434629, + -4.130369810473513e-17, + 21.045526825537962, + -0.02522264696875567, + 14.017106122015141, + -0.006589583535207743, + 10.933756499984817, + -0.33457212215317, + 8.741144208987613, + 0.0059906180144347, 7.397411843562374, - -0.16971311268829098, + -0.1697131126882914, 5.729595742104726, - -0.4032289025421836, - 5.411606459199903, - 0.1548004015981132, - 5.010532600545958, - 0.4145880626683785, - 0.0, - 0.0, - 21.04552682553796, - 0.025222646968756, - 217.74377294472322, - 3.245290565372047e-16, - 7.250740148809881, - 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- 0.10349004975422924, - 0.0, - 0.0, - 4.767928506470455, - 0.9333042459358531, - 2.0574793356807706, - 0.4701080149634197, - 1.9201202043700294, - -0.21490296111488918, - 1.2512642606202924, - 0.20115392667208662, - 1.1803326458572134, - -0.1836313802974435, - 0.6758787938230363, - -0.1877084788470808, - 0.79952782802677, - -0.010624374939057404, - 206.99771147089965, - -3.245290565372047e-17, - 0.02935863716091118, - 0.3041244813306486, - 0.0, - 0.0, - 4.252632198231569, - 0.16123681206508575, - 2.5624935110620766, - 0.13345165348638177, - 1.123188274254932, - -0.05697651323251427, - 1.2715233120203184, - 0.5470045463495645, - 0.827929861346468, - 0.003196892784301357, - 0.992621186857907, - 0.9671132814318761, + 0.10349004975423107, + 0.0, + 0.0, + 4.767928506470458, + 0.9333042459358535, + 2.057479335680771, + 0.47010801496342025, + 1.9201202043700303, + -0.21490296111489068, + 1.2512642606202933, + 0.20115392667208726, + 1.1803326458572099, + -0.1836313802974453, + 0.6758787938230352, + -0.18770847884708045, + 0.7995278280267719, + -0.010624374939057876, + 206.99771147089967, + -2.212698112753668e-17, + 0.029358637160910448, + 0.30412448133064807, + 0.0, + 0.0, + 4.252632198231563, + 0.16123681206508647, + 2.562493511062075, + 0.1334516534863834, + 1.1231882742549322, + -0.05697651323251287, + 1.2715233120203207, + 0.5470045463495649, + 0.827929861346465, + 0.003196892784303812, + 0.9926211868579076, + 0.9671132814318777, 1.2860220376978886, - -0.10349004975422924, - 0.02935863716091118, - -0.3041244813306486, - 207.18381577151098, - -5.369480753615568e-16, + -0.10349004975423107, + 0.029358637160910448, + -0.30412448133064807, + 207.18381577151087, + -4.704749362242487e-16, 0.0, 0.0, 0.0, @@ -773,7 +773,7 @@ 0.0, 0.0, 207.3799993446826, - 1.357121509155583e-16 + 1.0030898111149962e-16 ] ] } @@ -826,5 +826,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json index a1775fd79..732124668 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-pdos-projwfc.json @@ -34243,5 +34243,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json index 1bd91a2d0..4c425a2cb 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-bands.json @@ -3223,5 +3223,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-pw2wan.json index 69e4efaf0..69f969072 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann.json index a8daf264b..5579a3858 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann.json @@ -4744,5 +4744,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann_preproc.json index 57baa47ae..4e73ce2c1 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_1-wann_preproc.json @@ -1581,5 +1581,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-pw2wan.json index b5551e204..89c940e42 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json index 8b1e7e18c..42ff29319 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann.json @@ -4735,5 +4735,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann_preproc.json index 688289bdc..071ab6c8b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-block_2-wann_preproc.json @@ -1572,5 +1572,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json index 9f12f9611..b286f1e54 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-nscf.json @@ -459,5 +459,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json index b959501b9..47f5bf801 100644 --- a/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-2x2x2-wannier-scf.json @@ -208,5 +208,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json index 73d520e46..c60edea77 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-pdos-projwfc.json @@ -34306,5 +34306,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json index b5338859b..cb4cc1581 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-bands.json @@ -3223,5 +3223,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-pw2wan.json index 69e4efaf0..69f969072 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json index 7a6a60d8b..9a05608bb 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann.json @@ -3272,23 +3272,23 @@ 4.9711597, 4.9711597, -4.1291321, - -0.068861502, + -0.068861504, 4.9793036, 4.9793036, -4.167312, - -0.0035978627, + -0.0035978645, 4.9878464, 4.9878464, -4.2059502, - 0.063759936, + 0.063759934, 4.9967934, 4.9967934, -4.2449806, 0.13319093, 5.0061496, 5.0061496, - -4.2843391, - 0.20467423, + -4.284339, + 0.20467422, 5.0159195, 5.0159195, -4.3239634, @@ -3296,7 +3296,7 @@ 5.0261075, 5.0261075, -4.3637933, - 0.35371207, + 0.35371206, 5.036717, 5.036717, -4.4037703, @@ -3304,11 +3304,11 @@ 5.0477515, 5.0477515, -4.4438375, - 0.51069308, + 0.51069307, 5.0592134, 5.0592134, -4.4839402, - 0.59210006, + 0.59210005, 5.0711048, 5.0711048, -4.524025, @@ -3412,7 +3412,7 @@ 5.4952651, 5.4952651, -5.3997878, - 3.2262867, + 3.2262868, 5.515894, 5.515894, -5.4263852, @@ -3475,7 +3475,7 @@ 4.8010198, 5.8195819, 5.8195819, - -5.7298928, + -5.7298929, 4.8928966, 5.837932, 5.837932, @@ -3616,7 +3616,7 @@ 5.9917084, 5.9917084, -5.8602182, - 5.9124446, + 5.9124447, 5.9733933, 5.9733933, -5.8539713, @@ -3640,15 +3640,15 @@ 5.8583348, 5.8583348, -5.8138636, - 5.6850424, + 5.6850425, 5.830902, 5.830902, -5.8040011, - 5.6385146, + 5.6385147, 5.8020978, 5.8020978, - -5.793501, - 5.5896402, + -5.7935011, + 5.5896403, 5.7719704, 5.7719704, -5.7823527, @@ -3661,22 +3661,22 @@ 5.7079463, -5.7580669, 5.4294386, - 5.6741542, - 5.6741542, + 5.6741541, + 5.6741541, -5.744907, 5.3716882, 5.6392473, 5.6392473, -5.7310541, - 5.3118553, + 5.3118554, 5.6032815, 5.6032815, -5.7164968, - 5.2499977, + 5.2499978, 5.5663134, 5.5663134, -5.7012241, - 5.1861746, + 5.1861747, 5.5284007, 5.5284007, -5.6852248, @@ -3685,8 +3685,8 @@ 5.4896021, -5.6684879, 5.0528753, - 5.4499768, - 5.4499768, + 5.4499767, + 5.4499767, -5.6510029, 4.9835236, 5.4095844, @@ -3696,7 +3696,7 @@ 5.3684851, 5.3684851, -5.6137469, - 4.8397353, + 4.8397354, 5.3267394, 5.3267394, -5.5939563, @@ -3704,29 +3704,29 @@ 5.2844078, 5.2844078, -5.573378, - 4.6896026, + 4.6896027, 5.2415506, 5.2415506, - -5.5520033, - 4.612323, + -5.5520034, + 4.6123231, 5.1982284, 5.1982284, -5.5298241, - 4.5336575, + 4.5336576, 5.154501, 5.154501, -5.5068325, - 4.4536738, + 4.4536739, 5.1104283, 5.1104283, -5.4830215, - 4.3724399, + 4.37244, 5.0660692, 5.0660692, -5.4583847, - 4.2900241, - 5.0214824, - 5.0214824, + 4.2900242, + 5.0214823, + 5.0214823, -5.4329164, 4.2064947, 4.9767254, @@ -3740,7 +3740,7 @@ 4.8869277, 4.8869277, -5.3514765, - 3.9499083, + 3.9499084, 4.8419977, 4.8419977, -5.3226401, @@ -3768,11 +3768,11 @@ 4.5752817, 4.5752817, -5.1318057, - 3.3248975, + 3.3248976, 4.5317631, 4.5317631, -5.0970443, - 3.2335757, + 3.2335758, 4.4886327, 4.4886327, -5.061448, @@ -3785,8 +3785,8 @@ 4.403702, -4.9877749, 2.9579638, - 4.36198, - 4.36198, + 4.3619799, + 4.3619799, -4.9497127, 2.865748, 4.3208027, @@ -3852,7 +3852,7 @@ 3.7874994, 3.7874994, -4.239954, - 1.4159226, + 1.4159225, 3.7584445, 3.7584445, -4.1901292, @@ -3863,139 +3863,139 @@ 1.2432356, 3.7029587, 3.7029587, - -4.0889287, - 1.1579424, + -4.0889286, + 1.1579423, 3.6765318, 3.6765318, -4.0375978, 1.0733827, 3.650982, 3.650982, - -3.9858103, - 0.98957874, + -3.9858102, + 0.9895787, 3.6263073, 3.6263073, -3.933589, - 0.90655042, - 3.602504, - 3.602504, + 0.90655039, + 3.6025041, + 3.6025041, -3.8809572, - 0.82431532, + 0.82431529, 3.5795673, 3.5795673, -3.827938, - 0.74288869, + 0.74288865, 3.5574907, 3.5574907, - -3.7745544, - 0.66228344, + -3.7745543, + 0.6622834, 3.5362664, 3.5362664, -3.7208292, - 0.58251018, + 0.58251014, 3.5158855, 3.5158855, -3.6667854, - 0.50357719, - 3.4963378, - 3.4963378, + 0.50357715, + 3.4963379, + 3.4963379, -3.6124451, - 0.42549045, + 0.42549041, 3.4776121, 3.4776121, -3.5578305, - 0.34825367, + 0.34825363, 3.4596961, 3.4596961, -3.5029631, - 0.2718683, + 0.27186826, 3.4425764, 3.4425764, -3.4478639, - 0.19633358, + 0.19633354, 3.426239, 3.426239, - -3.3925532, - 0.1216466, + -3.3925531, + 0.12164656, 3.4106689, 3.4106689, -3.3370506, - 0.047802298, + 0.04780226, 3.3958506, 3.3958506, -3.281375, - -0.025206417, + -0.025206455, 3.3817678, 3.3817678, -3.2255443, - -0.097388651, + -0.097388688, 3.3684037, 3.3684037, - -3.1695755, - -0.16875543, + -3.1695754, + -0.16875547, 3.3557411, 3.3557411, -3.1134844, - -0.23931963, + -0.23931967, 3.3437625, 3.3437625, -3.0572859, - -0.3090959, + -0.30909593, 3.3324501, 3.3324501, - -3.0009937, - -0.37810054, + -3.0009936, + -0.37810057, 3.3217859, 3.3217859, -2.9446199, - -0.44635146, + -0.44635149, 3.311752, 3.311752, -2.8881757, - -0.51386802, + -0.51386805, 3.3023302, 3.3023302, -2.8316707, - -0.58067097, + -0.580671, 3.2935027, 3.2935027, -2.7751131, - -0.64678231, + -0.64678234, 3.2852519, 3.2852519, -2.7185095, - -0.7122252, + -0.71222523, 3.2775602, 3.2775602, -2.6618652, - -0.77702379, - 3.2704107, + -0.77702382, + 3.2704108, 3.2704108, -2.6051837, - -0.84120318, + -0.84120321, 3.2637869, 3.2637869, -2.5484669, - -0.90478921, + -0.90478923, 3.2576727, 3.2576727, -2.4917153, - -0.96780838, + -0.9678084, 3.2520527, 3.2520527, - -2.4349275, + -2.4349274, -1.0302877, 3.2469123, 3.2469123, -2.3781004, - -1.0922546, + -1.0922547, 3.2422374, 3.2422374, -2.3212295, -1.1537368, 3.2380152, 3.2380152, - -2.2643084, + -2.2643083, -1.214762, 3.2342334, 3.2342334, @@ -4012,7 +4012,7 @@ 3.2254235, 3.2254235, -2.0359373, - -1.4548466, + -1.4548467, 3.2233019, 3.2233019, -1.9786128, @@ -4055,11 +4055,11 @@ -1.6543642, 3.2022925, 3.2033005, - -1.8553967, + -1.8553966, -1.635172, 3.1950642, 3.1968053, - -1.8728407, + -1.8728406, -1.6158087, 3.1864907, 3.1892542, @@ -4091,8 +4091,8 @@ -1.4752385, 3.0892066, 3.111205, - -2.0073418, - -1.4544358, + -2.0073417, + -1.4544359, 3.0701446, 3.0971768, -2.0234497, @@ -4108,7 +4108,7 @@ 3.0057191, 3.0522914, -2.070644, - -1.3696158, + -1.3696159, 2.9819377, 3.0366529, -2.0859632, @@ -4118,7 +4118,7 @@ -2.1010566, -1.326414, 2.9311365, - 3.0048489, + 3.0048488, -2.1159113, -1.3046777, 2.9041989, @@ -4147,7 +4147,7 @@ -1.1741321, 2.7239888, 2.8972028, - -2.212025, + -2.2120249, -1.152693, 2.6913333, 2.8835102, @@ -4163,7 +4163,7 @@ -1.0898291, 2.589977, 2.8470151, - -2.2594349, + -2.2594348, -1.0695368, 2.5552552, 2.8366844, @@ -4183,14 +4183,14 @@ -0.99322247, 2.4132749, 2.8068623, - -2.3091905, + -2.3091904, -0.97565865, 2.3773086, 2.8026811, -2.3177333, -0.95882082, 2.3412751, - 2.7999526, + 2.7999525, -2.3257773, -0.94276698, 2.3052347, @@ -4200,13 +4200,13 @@ 2.2692477, 2.7990905, -2.3403254, - -0.91323124, + -0.91323125, 2.2333738, - 2.8010567, + 2.8010566, -2.3468097, - -0.89985117, + -0.89985118, 2.1976721, - 2.8046736, + 2.8046735, -2.352756, -0.8874574, 2.1622015, @@ -4214,25 +4214,25 @@ -2.3581567, -0.87608973, 2.1270197, - 2.8169615, + 2.8169614, -2.3630056, - -0.86578249, + -0.8657825, 2.0921839, - 2.8256583, + 2.8256582, -2.3672973, - -0.85656412, + -0.85656413, 2.0577504, 2.8360565, -2.3710276, -0.84845678, 2.0237744, - 2.8481423, + 2.8481422, -2.3741937, -0.84147613, - 1.9903101, + 1.9903102, 2.8618903, -2.3767935, - -0.83563122, + -0.83563123, 1.9574108, 2.8772644, -2.3788266, @@ -4240,140 +4240,140 @@ 1.9251281, 2.8942173, -2.3802936, - -0.82735176, + -0.82735177, 1.8935129, 2.9126909, -2.3811963, - -0.82490269, + -0.8249027, 1.8626144, 2.932617, -2.3815378, -0.82356084, 1.8324807, - 2.9539173, + 2.9539172, -2.3813224, - -0.82330418, + -0.82330419, 1.8031582, 2.9765043, - -2.3805556, - -0.82410557, + -2.3805557, + -0.82410558, 1.774692, 3.0002822, -2.3792442, - -0.82593323, + -0.82593324, 1.7471257, - 3.0251471, + 3.025147, -2.3773958, - -0.82875133, + -0.82875134, 1.7205012, 3.0509881, -2.3750196, - -0.83252054, + -0.83252056, 1.6948589, - 3.0776885, + 3.0776884, -2.3721255, - -0.83719868, - 1.6702374, - 3.1051258, + -0.8371987, + 1.6702375, + 3.1051257, -2.3687246, - -0.84274121, - 1.6466738, + -0.84274123, + 1.6466739, 3.1331733, -2.364829, - -0.84910186, - 1.6242033, - 3.1617009, + -0.84910188, + 1.6242034, + 3.1617008, -2.3604516, - -0.85623316, + -0.85623318, 1.6028595, 3.1905752, -2.3556062, - -0.8640869, - 1.5826739, - 3.2196614, + -0.86408692, + 1.582674, + 3.2196613, -2.3503074, - -0.87261464, + -0.87261466, 1.5636765, 3.2488229, -2.3445703, - -0.88176809, + -0.88176812, 1.5458951, 3.2779232, - -2.3384107, - -0.89149952, + -2.3384108, + -0.89149955, 1.5293559, 3.3068254, -2.3318451, - -0.90176206, - 1.5140829, - 3.335394, + -0.90176209, + 1.514083, + 3.3353939, -2.3248899, - -0.91250997, - 1.5000983, + -0.91251001, + 1.5000984, 3.3634943, -2.3175622, - -0.92369894, + -0.92369898, 1.4874223, 3.3909941, -2.3098792, - -0.93528623, - 1.4760728, + -0.93528627, + 1.4760729, 3.4177633, -2.301858, - -0.94723086, - 1.466066, + -0.9472309, + 1.4660661, 3.4436749, -2.2935158, - -0.95949374, - 1.4574159, + -0.95949378, + 1.457416, 3.4686053, -2.2848697, - -0.97203777, + -0.97203781, 1.4501343, 3.4924344, -2.2759365, - -0.98482791, - 1.4442309, + -0.98482796, + 1.444231, 3.5150466, -2.2667325, - -0.99783123, - 1.4397134, + -0.99783127, + 1.4397135, 3.5363304, -2.2572736, - -1.0110169, + -1.011017, 1.4365873, 3.5561791, -2.2475751, - -1.0243563, - 1.4348558, + -1.0243564, + 1.4348559, 3.5744912, -2.2376517, - -1.037823, - 1.4345203, + -1.0378231, + 1.4345204, 3.5911703, -2.2275172, - -1.0513925, - 1.4355797, - 3.6061256, + -1.0513926, + 1.4355798, + 3.6061255, -2.2171845, -1.0650426, - 1.438031, + 1.4380311, 3.6192717, -2.2066656, - -1.078753, - 1.441869, - 3.6305296, + -1.0787531, + 1.4418691, + 3.6305295, -2.1959714, -1.0925057, - 1.4470865, + 1.4470866, 3.6398258, -2.1851117, - -1.1062842, + -1.1062843, 1.4536742, 3.6470934, -2.1740951, - -1.1200745, - 1.4616207, + -1.1200746, + 1.4616208, 3.6522717, -2.1629291, -1.1338641, @@ -4381,34 +4381,34 @@ 3.6553064, -2.1516196, -1.1476423, - 1.4815357, + 1.4815358, 3.6561497, -2.1401714, -1.1614004, 1.4934721, 3.6547607, -2.128588, - -1.1751312, + -1.1751313, 1.5067033, 3.6511049, - -2.1168715, - -1.1888294, - 1.5212089, + -2.1168714, + -1.1888295, + 1.521209, 3.6451547, - -2.1050224, + -2.1050223, -1.2024911, - 1.536967, + 1.5369671, 3.6368893, -2.1323944, - -1.1715119, + -1.171512, 1.5016996, 3.658239, -2.1611861, -1.1396389, - 1.4692634, + 1.4692635, 3.6800868, -2.1913931, - -1.106886, + -1.1068861, 1.4397577, 3.7024233, -2.2230021, @@ -4416,135 +4416,135 @@ 1.4132652, 3.725238, -2.2559898, - -1.0388052, - 1.3898524, + -1.0388053, + 1.3898525, 3.7485198, -2.2903241, - -1.0035131, + -1.0035132, 1.3695695, 3.7722567, -2.3259635, - -0.96741271, - 1.3524503, + -0.96741278, + 1.3524504, 3.796436, -2.3628589, - -0.93052501, + -0.93052507, 1.3385137, 3.8210443, -2.4009531, - -0.89287204, - 1.3277633, + -0.8928721, + 1.3277634, 3.8460675, -2.440183, - -0.85447665, + -0.85447671, 1.3201894, 3.8714906, -2.4804797, - -0.81536233, - 1.3157693, + -0.81536239, + 1.3157694, 3.8972982, -2.5217702, - -0.77555307, - 1.3144692, + -0.77555313, + 1.3144693, 3.9234742, -2.5639782, - -0.73507312, - 1.3162447, + -0.73507318, + 1.3162448, 3.9500019, -2.6070257, - -0.69394686, - 1.3210427, + -0.69394692, + 1.3210428, 3.9768641, -2.6508334, - -0.65219856, - 1.3288022, + -0.65219862, + 1.3288023, 4.0040429, -2.6953225, - -0.60985222, - 1.3394557, + -0.60985227, + 1.3394558, 4.0315202, -2.7404151, - -0.56693135, - 1.3529304, + -0.56693141, + 1.3529305, 4.0592774, -2.7860353, - -0.5234588, - 1.369149, + -0.52345886, + 1.3691491, 4.0872956, - -2.8321095, - -0.47945654, - 1.388031, + -2.8321096, + -0.4794566, + 1.3880311, 4.1155553, -2.8785678, - -0.43494549, + -0.43494554, 1.4094931, 4.1440371, -2.9253435, - -0.3899453, - 1.4334503, + -0.38994535, + 1.4334504, 4.1727212, -2.9723741, - -0.34447422, - 1.4598164, + -0.34447427, + 1.4598165, 4.2015878, -3.0196013, - -0.2985489, - 1.4885047, + -0.29854894, + 1.4885048, 4.2306166, -3.0669713, - -0.25218421, - 1.5194281, + -0.25218425, + 1.5194282, 4.2597878, -3.1144345, - -0.20539311, + -0.20539315, 1.5524999, 4.2890812, - -3.1619459, - -0.15818652, - 1.5876338, + -3.161946, + -0.15818655, + 1.5876339, 4.3184768, -3.2094649, - -0.11057314, + -0.11057318, 1.6247445, 4.3479547, -3.2569548, - -0.062559397, + -0.062559429, 1.6637474, 4.3774952, -3.3043831, - -0.014149293, - 1.7045593, - 4.4070787, + -0.014149323, + 1.7045594, + 4.4070786, -3.3517211, - 0.034655652, - 1.7470982, + 0.034655626, + 1.7470983, 4.4366859, -3.3989434, - 0.083856478, + 0.083856454, 1.7912836, 4.4662978, -3.4460281, - 0.13345683, + 0.13345681, 1.8370361, 4.495896, -3.492956, - 0.18346299, + 0.18346297, 1.8842782, 4.525462, -3.5397109, - 0.2338839, + 0.23388388, 1.9329338, 4.5549782, - -3.5862785, - 0.28473113, + -3.5862786, + 0.28473111, 1.9829284, 4.5844272, -3.6326472, - 0.33601887, - 2.0341891, + 0.33601886, + 2.0341892, 4.6137922, -3.6788066, - 0.3877639, + 0.38776389, 2.0866448, 4.643057, -3.7247481, @@ -4572,23 +4572,23 @@ 2.4226892, 4.8157053, -3.9954682, - 0.76468856, + 0.76468857, 2.4816529, 4.8438642, -4.0397192, - 0.82097105, + 0.82097106, 2.541301, 4.8718153, -4.0837094, - 0.87795908, + 0.87795909, 2.6015772, 4.8995481, -4.1274337, - 0.93568797, + 0.93568799, 2.6624266, 4.927053, -4.1708865, - 0.99419375, + 0.99419377, 2.7237962, 4.9543208, -4.2140617, @@ -4597,14 +4597,14 @@ 4.9813432, -4.2569527, 1.1136821, - 2.8478908, + 2.8478907, 5.0081126, -4.2995519, 1.1747379, - 2.9105172, + 2.9105171, 5.0346219, -4.3418512, - 1.2367163, + 1.2367164, 2.9734664, 5.0608648, -4.3838417, @@ -4617,7 +4617,7 @@ 5.1125285, -4.4668559, 1.4285356, - 3.163802, + 3.1638019, 5.1379397, -4.5078576, 1.4945459, @@ -4637,30 +4637,30 @@ 5.2366902, -4.6681986, 1.7696949, - 3.4834869, + 3.4834868, 5.26064, -4.7072966, 1.8413708, 3.5474441, 5.2842904, -4.745969, - 1.9142352, + 1.9142353, 3.6113237, 5.3076399, -4.7841996, - 1.9882982, - 3.6750913, + 1.9882983, + 3.6750912, 5.3306874, -4.8219715, 2.0635654, 3.7387131, 5.3534317, - -4.8592679, + -4.8592678, 2.1400379, - 3.8021562, + 3.8021561, 5.3758723, -4.8960711, - 2.2177119, + 2.217712, 3.8653879, 5.3980085, -4.9323639, @@ -4669,7 +4669,7 @@ 5.41984, -4.9681286, 2.3766247, - 3.9910903, + 3.9910902, 5.4413664, -5.0033476, 2.4578298, @@ -4677,30 +4677,30 @@ 5.4625874, -5.0380036, 2.5401691, - 4.1155688, + 4.1155687, 5.4835028, -5.0720793, 2.6236116, - 4.1772718, + 4.1772717, 5.5041124, -5.1055578, - 2.7081202, - 4.2385764, + 2.7081203, + 4.2385763, 5.5244158, -5.1384228, 2.7936521, - 4.299452, + 4.2994519, 5.5444127, -5.1706581, - 2.8801578, + 2.8801579, 4.3598679, 5.5641025, -5.2022486, 2.9675822, - 4.4197936, + 4.4197935, 5.5834846, -5.2331796, - 3.0558633, + 3.0558634, 4.479198, 5.6025581, -5.263437, @@ -4708,7 +4708,7 @@ 4.5380504, 5.6213221, -5.293008, - 3.2347184, + 3.2347185, 4.5963194, 5.6397751, -5.3218803, @@ -4717,7 +4717,7 @@ 5.6579157, -5.3500428, 3.4161056, - 4.7109813, + 4.7109812, 5.6757422, -5.3774853, 3.5075291, @@ -4728,7 +4728,7 @@ 4.8229281, 5.710444, -5.4301754, - 3.6913457, + 3.6913458, 4.8778021, 5.7273144, -5.4554082, @@ -4737,7 +4737,7 @@ 5.7438604, -5.4798916, 3.8757369, - 4.9851856, + 4.9851855, 5.7600789, -5.5036212, 3.9678593, @@ -4749,18 +4749,18 @@ 5.7915185, -5.5488069, 4.1513389, - 5.1398419, + 5.1398418, 5.8067313, -5.5702601, 4.242436, - 5.1895446, + 5.1895445, 5.8216002, -5.5909535, 4.332925, 5.2382644, 5.8361203, -5.6108885, - 4.4226671, + 4.4226672, 5.285966, 5.8502865, -5.6300676, @@ -4780,7 +4780,7 @@ 5.4658813, 5.9033003, -5.6993102, - 4.8551481, + 4.8551482, 5.5079595, 5.9156111, -5.714782, @@ -4793,11 +4793,11 @@ 5.9390571, -5.7435714, 5.0963553, - 5.6266675, + 5.6266674, 5.950179, -5.7569069, 5.1728226, - 5.6636122, + 5.6636121, 5.9608912, -5.7695489, 5.2470787, @@ -4912,5 +4912,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann_preproc.json index 1feeb05f8..ec006e334 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_1-wann_preproc.json @@ -1749,5 +1749,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-pw2wan.json index b5551e204..89c940e42 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json index bf93bace4..e816a1cac 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann.json @@ -3234,11 +3234,11 @@ 9.5235057, 9.5235057, 13.977077, - 7.4671293, + 7.4671294, 9.5387043, 9.5387043, 14.011065, - 7.4700144, + 7.4700145, 9.5538996, 9.5538996, 14.044026, @@ -3434,7 +3434,7 @@ 9.0794441, 9.0794441, 11.357014, - 8.4009585, + 8.4009586, 9.0520852, 9.0520852, 11.239365, @@ -3478,11 +3478,11 @@ 8.8125248, 8.8125248, 10.170502, - 8.5950889, + 8.595089, 8.7929193, 8.7929193, 10.080009, - 8.6074981, + 8.6074982, 8.7742177, 8.7742177, 9.9934891, @@ -3490,14 +3490,14 @@ 8.7564347, 8.7564347, 9.9111816, - 8.6283491, + 8.6283492, 8.7395814, 8.7395814, 9.8333222, - 8.6365552, + 8.6365553, 8.7236654, 8.7236654, - 9.7601376, + 9.7601375, 8.6431291, 8.7086915, 8.7086915, @@ -3509,7 +3509,7 @@ 8.6510061, 8.6815764, 8.6815764, - 9.5706389, + 9.5706388, 8.6521986, 8.6694327, 8.6694327, @@ -3517,19 +3517,19 @@ 8.6515677, 8.658227, 8.658227, - 9.4707601, + 9.47076, 8.6479541, 8.6479541, 8.6492019, 9.4288841, 8.6386077, 8.6386077, - 8.6452697, - 9.3922593, + 8.6452698, + 9.3922592, 8.630181, 8.630181, 8.6400227, - 9.3606814, + 9.3606813, 8.6226668, 8.6226668, 8.6337876, @@ -3585,15 +3585,15 @@ 8.5895364, 8.6185568, 8.6185568, - 9.2760317, + 9.2760316, 8.5872344, 8.6291108, 8.6291108, - 9.2882042, + 9.2882041, 8.5844625, 8.6415999, 8.6415999, - 9.3023841, + 9.302384, 8.5811955, 8.6560319, 8.6560319, @@ -3601,27 +3601,27 @@ 8.5774049, 8.6724152, 8.6724152, - 9.3363492, - 8.5730586, + 9.3363491, + 8.5730587, 8.6907592, 8.6907592, - 9.3558919, + 9.3558918, 8.568122, 8.7110736, 8.7110736, - 9.3769584, + 9.3769583, 8.562557, 8.7333687, 8.7333687, 9.3993968, 8.5563233, - 8.7576549, - 8.7576549, - 9.4230446, + 8.757655, + 8.757655, + 9.4230445, 8.5493782, 8.7839429, 8.7839429, - 9.4477291, + 9.447729, 8.5416769, 8.812243, 8.812243, @@ -3629,169 +3629,169 @@ 8.5331728, 8.8425653, 8.8425653, - 9.4994761, + 9.499476, 8.523818, - 8.8749193, - 8.8749193, - 9.5261543, + 8.8749194, + 8.8749194, + 9.5261542, 8.5135633, 8.9093141, 8.9093141, - 9.5531029, + 9.5531028, 8.502359, 8.9457575, 8.9457575, - 9.5801168, + 9.5801167, 8.4901549, 8.9842564, 8.9842564, - 9.6069878, - 8.4769008, - 9.0248164, - 9.0248164, - 9.633506, + 9.6069877, + 8.4769009, + 9.0248165, + 9.0248165, + 9.6335059, 8.4625472, - 9.0674417, - 9.0674417, - 9.6594609, + 9.0674418, + 9.0674418, + 9.6594607, 8.447045, - 9.1121348, - 9.1121348, - 9.6846425, + 9.1121349, + 9.1121349, + 9.6846424, 8.4303466, - 9.1588963, - 9.1588963, - 9.7088431, - 8.412406, + 9.1588964, + 9.1588964, + 9.7088429, + 8.4124061, 9.2077251, 9.2077251, - 9.7318576, - 8.3931794, - 9.2586176, - 9.2586176, - 9.7534858, + 9.7318575, + 8.3931795, + 9.2586177, + 9.2586177, + 9.7534856, 8.3726254, - 9.3115684, - 9.3115684, - 9.7735325, + 9.3115685, + 9.3115685, + 9.7735323, 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9.8179703, + 9.8179701, 10.180115, 10.180115, - 7.9317834, - 9.8008744, + 7.9317835, + 9.8008742, 10.25987, 10.25987, - 7.8892797, - 9.7805745, + 7.8892798, + 9.7805742, 10.341292, 10.341292, - 7.8454404, - 9.7570771, + 7.8454405, + 9.7570768, 10.424333, 10.424333, - 7.8003203, - 9.7304045, - 10.508945, - 10.508945, - 7.7539817, - 9.7005945, + 7.8003204, + 9.7304043, + 10.508946, + 10.508946, + 7.7539818, + 9.7005943, 10.595079, 10.595079, - 7.7064941, - 9.6676999, + 7.7064942, + 9.6676997, 10.68268, 10.68268, 7.6579342, - 9.6317883, + 9.6317882, 10.771695, 10.771695, - 7.6083856, - 9.5929417, + 7.6083857, + 9.5929415, 10.862067, 10.862067, 7.557939, - 9.5512556, + 9.5512554, 10.953739, 10.953739, - 7.5066913, - 9.5068386, + 7.5066914, + 9.5068385, 11.046651, 11.046651, - 7.4547459, - 9.4598119, + 7.454746, + 9.4598118, 11.140743, 11.140743, 7.4022121, - 9.4103078, + 9.4103077, 11.235952, 11.235952, - 7.3492044, - 9.3584696, + 7.3492045, + 9.3584695, 11.332214, 11.332214, - 7.2958428, - 9.3044502, + 7.2958429, + 9.3044501, 11.429466, 11.429466, 7.2422516, - 9.2484112, + 9.2484111, 11.52764, 11.52764, 7.1885591, 9.1905219, 11.626671, 11.626671, - 7.1348972, - 9.1309584, + 7.1348973, + 9.1309583, 11.726491, 11.726491, 7.0814007, @@ -3807,210 +3807,210 @@ 12.029985, 12.029985, 6.9232797, - 8.879648, + 8.8796481, 12.132259, 12.132259, - 6.871826, - 8.8145039, + 6.8718259, + 8.814504, 12.234967, 12.234967, 6.8212308, - 8.748816, + 8.7488161, 12.338035, 12.338035, - 6.7716318, - 8.6827742, + 6.7716317, + 8.6827743, 12.44139, 12.44139, - 6.7231643, - 8.6165657, + 6.7231642, + 8.6165659, 12.544954, 12.544954, - 6.6759612, - 8.5503742, + 6.675961, + 8.5503744, 12.648653, 12.648653, - 6.6301514, - 8.4843784, + 6.6301513, + 8.4843786, 12.752407, 12.752407, - 6.5858598, - 8.4187511, + 6.5858596, + 8.4187513, 12.856138, 12.856138, - 6.5432061, - 8.3536582, + 6.543206, + 8.3536585, 12.959766, 12.959766, - 6.5023045, - 8.289258, + 6.5023043, + 8.2892583, 13.06321, 13.06321, - 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6.7883505, 15.992473, 15.992473, - 6.5682924, - 6.7649665, + 6.5682923, + 6.7649666, 16.009335, 16.009335, - 6.5936706, + 6.5936705, 6.7413168, 16.02248, 16.02248, @@ -4039,10 +4039,10 @@ 16.015261, 16.015641, 6.6598525, - 6.7214805, + 6.7214806, 15.996418, 15.997319, - 6.6647325, + 6.6647324, 6.7413176, 15.972175, 15.973934, @@ -4050,195 +4050,195 @@ 6.7637362, 15.942546, 15.945585, - 6.6831451, - 6.7886982, + 6.683145, + 6.7886983, 15.907559, 15.912384, - 6.6967113, + 6.6967112, 6.8161647, 15.867253, 15.874452, 6.7132017, - 6.8460956, + 6.8460957, 15.82168, 15.831925, - 6.732626, - 6.8784502, + 6.7326259, + 6.8784503, 15.770901, 15.784948, - 6.7549905, - 6.9131869, + 6.7549904, + 6.913187, 15.714991, 15.733676, - 6.7802982, - 6.9502634, + 6.7802981, + 6.9502635, 15.654033, 15.678274, - 6.8085488, - 6.9896368, + 6.8085487, + 6.9896369, 15.58812, 15.618916, - 6.8397385, - 7.0312635, + 6.8397384, + 7.0312636, 15.517356, 15.555784, - 6.8738598, - 7.0750992, + 6.8738597, + 7.0750993, 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13.094744, - 8.8639493, - 8.9545488, + 8.8639492, + 8.954549, 12.070932, - 13.009645, + 13.009644, 8.9621679, - 9.0282918, + 9.0282919, 11.938832, 12.926125, - 9.0613383, - 9.0995514, + 9.0613382, + 9.0995516, 11.809902, 12.844251, - 9.1613512, - 9.1674597, + 9.1613511, + 9.1674598, 11.685091, 12.764074, - 9.2309256, - 9.2620958, + 9.2309258, + 9.2620957, 11.565569, 12.685639, - 9.2885837, - 9.3634599, + 9.2885838, + 9.3634598, 11.452778, 12.60898, - 9.3387504, + 9.3387505, 9.4653294, 11.348475, 12.534121, - 9.3794147, - 9.5675884, + 9.3794148, + 9.5675883, 11.254741, 12.46108, - 9.408309, + 9.4083091, 9.6701181, 11.173911, 12.389865, - 9.4231169, - 9.7727968, + 9.423117, + 9.7727967, 11.108367, 12.32048, - 9.4218459, + 9.421846, 9.875498, 11.060165, - 12.252925, - 9.4032941, + 12.252924, + 9.4032942, 9.9780894, 11.030567, 12.187196, @@ -4250,7 +4250,7 @@ 10.182365, 11.026395, 12.061219, - 9.2492302, + 9.2492303, 10.283725, 11.048698, 12.000992, @@ -4286,7 +4286,7 @@ 11.029116, 11.528062, 11.610329, - 8.3752661, + 8.375266, 11.096801, 11.587576, 11.603673, @@ -4302,7 +4302,7 @@ 11.175254, 11.640459, 11.833366, - 7.9766592, + 7.9766591, 11.158795, 11.698963, 11.909645, @@ -4310,7 +4310,7 @@ 11.130617, 11.768037, 11.985296, - 7.7924396, + 7.7924395, 11.095474, 11.842762, 12.060084, @@ -4318,123 +4318,123 @@ 11.056128, 11.920214, 12.1338, - 7.6211912, + 7.6211911, 11.014124, 11.998694, 12.206262, - 7.5409537, + 7.5409536, 10.970338, - 12.077172, - 12.277303, - 7.4645455, + 12.077173, + 12.277302, + 7.4645454, 10.925281, - 12.154993, + 12.154994, 12.346773, - 7.3921246, + 7.3921245, 10.879261, - 12.231708, + 12.231709, 12.414537, - 7.323834, + 7.3238339, 10.832468, 12.306993, 12.480471, - 7.2598034, + 7.2598033, 10.785023, 12.380599, 12.544461, - 7.2001496, + 7.2001495, 10.737004, 12.452327, 12.606405, - 7.1449777, + 7.1449776, 10.688464, 12.522009, - 12.666206, - 7.0943812, + 12.666205, + 7.0943811, 10.639441, 12.5895, 12.723777, - 7.0484427, + 7.0484426, 10.589964, 12.654671, 12.779039, - 7.0072341, + 7.007234, 10.540057, 12.717405, 12.831918, - 6.9708166, + 6.9708165, 10.489742, 12.777595, 12.882349, - 6.9392412, + 6.9392411, 10.439042, 12.835141, 12.930271, - 6.9125488, + 6.9125487, 10.387981, 12.88995, 12.975631, - 6.89077, + 6.8907699, 10.336582, 12.941937, 13.018381, - 6.8739256, + 6.8739255, 10.284874, 12.99102, 13.058478, - 6.8620266, + 6.8620265, 10.232885, 13.037127, 13.095885, - 6.8550741, + 6.855074, 10.180646, 13.080189, 13.130572, - 6.8655244, + 6.8655243, 10.296908, - 12.988101, + 12.988102, 13.05744, - 6.8768881, + 6.876888, 10.411251, 12.897728, 12.987197, - 6.8892697, + 6.8892696, 10.523463, 12.809177, 12.919894, - 6.9027763, - 10.63334, + 6.9027762, + 10.633341, 12.722545, 12.855564, - 6.9175162, + 6.9175161, 10.740688, 12.637915, 12.794222, - 6.9335975, + 6.9335974, 10.845318, 12.55536, 12.735867, - 6.9511267, + 6.9511265, 10.947051, 12.474939, 12.68048, - 6.9702069, + 6.9702068, 11.045718, 12.396702, - 12.628031, - 6.9909366, + 12.62803, + 6.9909365, 11.141157, 12.320684, 12.578473, - 7.0134078, + 7.0134077, 11.233218, 12.246909, 12.531753, - 7.0377045, + 7.0377044, 11.321759, 12.17539, 12.487802, - 7.0639013, + 7.0639012, 11.406649, 12.106129, 12.446548, @@ -4442,31 +4442,31 @@ 11.487767, 12.039117, 12.40791, - 7.1222368, - 11.565001, + 7.1222367, + 11.565002, 11.974333, 12.371801, - 7.1544643, + 7.1544642, 11.638253, 11.911748, 12.338132, - 7.1887669, + 7.1887668, 11.707432, 11.851321, 12.306813, - 7.2251515, + 7.2251514, 11.772459, 11.793004, 12.27775, 7.2636084, 11.736738, 11.833265, - 12.250853, + 12.250852, 7.3041107, 11.682459, 11.889794, 12.226031, - 7.3466134, + 7.3466133, 11.630093, 11.941999, 12.203198, @@ -4482,8 +4482,8 @@ 11.483641, 12.072351, 12.145832, - 7.535088, - 11.438067, + 7.5350879, + 11.438068, 12.106996, 12.130179, 7.5862773, @@ -4504,17 +4504,17 @@ 12.201729, 7.8027337, 11.229946, - 12.075393, + 12.075392, 12.214593, 7.8588112, 11.191515, 12.068851, 12.223219, - 7.9152433, + 7.9152434, 11.15389, 12.063718, 12.227665, - 7.9717964, + 7.9717965, 11.116963, 12.059974, 12.227999, @@ -4530,7 +4530,7 @@ 11.009299, 12.056953, 12.205121, - 8.1943339, + 8.194334, 10.974106, 12.058641, 12.189833, @@ -4554,7 +4554,7 @@ 10.799143, 12.060654, 12.086365, - 8.4905755, + 8.4905754, 10.763781, 12.025097, 12.095483, @@ -4566,15 +4566,15 @@ 10.692141, 11.945286, 12.116737, - 8.6096818, + 8.6096817, 10.655756, 11.901302, - 12.128662, - 8.6441294, + 12.128663, + 8.6441293, 10.618934, 11.854783, 12.141282, - 8.6758233, + 8.6758232, 10.581638, 11.805871, 12.154445, @@ -4582,264 +4582,264 @@ 10.54384, 11.754707, 12.167982, - 8.7308346, + 8.7308345, 10.505517, 11.701437, 12.181707, - 8.7541595, + 8.7541594, 10.466656, 11.646203, 12.195419, - 8.7747434, + 8.7747433, 10.427247, 11.58915, 12.208904, - 8.7926493, + 8.7926492, 10.387291, 11.530423, 12.221938, - 8.8079601, + 8.80796, 10.346794, 11.470165, 12.234286, - 8.8207763, + 8.8207762, 10.30577, 11.40852, - 12.24571, - 8.8312137, + 12.245711, + 8.8312135, 10.264236, 11.345629, 12.255971, - 8.8394004, + 8.8394002, 10.22222, 11.281633, 12.264827, - 8.8454746, + 8.8454744, 10.179753, 11.21667, 12.272041, - 8.8495822, + 8.849582, 10.136873, 11.150876, 12.277382, - 8.8518742, + 8.851874, 10.093621, 11.084386, 12.280627, - 8.8525049, + 8.8525047, 10.050045, 11.01733, 12.281564, - 8.8516302, + 8.85163, 10.006198, 10.949836, - 12.279993, - 8.8494054, + 12.279994, + 8.8494052, 9.9621341, 10.882029, 12.275729, - 8.8459842, - 9.9179141, + 8.845984, + 9.917914, 10.814031, 12.2686, - 8.8415174, + 8.8415172, 9.8736001, 10.74596, - 12.258453, - 8.8361516, - 9.8292576, + 12.258454, + 8.8361514, + 9.8292575, 10.677929, 12.245154, - 8.8300287, - 9.7849539, + 8.8300285, + 9.7849538, 10.610048, 12.228583, - 8.8232848, - 9.7407581, + 8.8232846, + 9.740758, 10.542424, 12.208642, - 8.8160499, - 9.6967407, + 8.8160497, + 9.6967406, 10.475158, 12.185253, - 8.8084472, + 8.808447, 9.6529726, - 10.408346, + 10.408347, 12.158354, - 8.800593, - 9.6095253, + 8.8005928, + 9.6095252, 10.342083, 12.127906, - 8.7925961, - 9.5664697, + 8.7925958, + 9.5664696, 10.276455, 12.093886, - 8.7845577, - 9.5238763, + 8.7845575, + 9.5238762, 10.211547, 12.056294, - 8.7765716, + 8.7765714, 9.4818141, 10.147437, 12.015146, - 8.7687234, - 9.440351, + 8.7687232, + 9.4403509, 10.0842, 11.970478, - 8.761091, - 9.3995525, - 10.021905, + 8.7610908, + 9.3995524, + 10.021906, 11.922343, - 8.7537445, + 8.7537443, 9.3594818, - 9.9606178, + 9.960618, 11.870813, - 8.7467458, - 9.3201996, - 9.9003977, + 8.7467456, + 9.3201995, + 9.9003979, 11.815976, - 8.7401492, - 9.281763, - 9.8413008, + 8.740149, + 9.2817629, + 9.841301, 11.757938, - 8.7340011, - 9.2442262, - 9.7833782, + 8.7340009, + 9.2442261, + 9.7833784, 11.696819, - 8.72834, - 9.2076394, - 9.7266768, + 8.7283398, + 9.2076393, + 9.726677, 11.632757, - 8.7231969, - 9.1720488, - 9.6712388, - 11.565902, - 8.718595, - 9.1374967, - 9.6171024, + 8.7231967, + 9.1720487, + 9.671239, + 11.565903, + 8.7185948, + 9.1374966, + 9.6171026, 11.496421, - 8.7145502, - 9.1040208, - 9.5643013, + 8.71455, + 9.1040207, + 9.5643015, 11.42449, - 8.7110707, + 8.7110706, 9.0716542, - 9.5128656, + 9.5128658, 11.350302, - 8.7081577, - 9.0404257, - 9.462821, + 8.7081576, + 9.0404256, + 9.4628212, 11.274059, - 8.7058049, + 8.7058048, 9.010359, - 9.4141897, + 9.4141899, 11.195975, - 8.703999, - 8.9814733, - 9.3669902, + 8.7039989, + 8.9814732, + 9.3669904, 11.116275, - 8.7027195, - 8.9537827, - 9.3212376, + 8.7027194, + 8.9537826, + 9.3212377, 11.035193, - 8.701939, + 8.7019389, 8.9272968, - 9.2769435, + 9.2769437, 10.952972, - 8.701623, + 8.7016229, 8.9020204, - 9.2341166, + 9.2341167, 10.869864, 8.7017303, 8.8779537, - 9.1927624, + 9.1927626, 10.786129, - 8.7022126, - 8.8550923, - 9.1528838, - 10.702032, + 8.7022125, + 8.8550922, + 9.152884, + 10.702031, 8.7030145, 8.8334274, - 9.114481, + 9.1144812, 10.617846, - 8.7040739, + 8.7040738, 8.8129462, - 9.0775518, - 10.533851, - 8.7053213, - 8.7936319, - 9.0420919, + 9.077552, + 10.53385, + 8.7053212, + 8.7936318, + 9.042092, 10.45033, 8.7066801, - 8.7754638, - 9.0080947, + 8.7754637, + 9.0080948, 10.367574, 8.7080666, - 8.7584179, - 8.975552, + 8.7584178, + 8.9755521, 10.285876, - 8.7093898, - 8.7424669, - 8.9444539, + 8.7093897, + 8.7424668, + 8.9444541, 10.205534, - 8.7105512, + 8.7105511, 8.7275807, - 8.9147891, + 8.9147893, 10.12685, 8.7114458, 8.7137267, - 8.886545, + 8.8865451, 10.050127, 8.7008699, 8.7119622, - 8.8597078, + 8.8597079, 9.9756714, 8.6889735, 8.711984, - 8.834263, - 9.9037876, + 8.8342631, + 9.9037875, 8.6779992, 8.7113919, - 8.8101954, + 8.8101955, 9.8347782, 8.6679075, 8.7100667, - 8.7874891, + 8.7874892, 9.7689394, - 8.6586582, + 8.6586581, 8.707894, - 8.7661282, - 9.7065559, + 8.7661283, + 9.7065558, 8.6502104, 8.7047709, - 8.7460962, + 8.7460963, 9.6478938, 8.6425236, 8.7006146, - 8.7273769, - 9.5931923, + 8.727377, + 9.5931922, 8.6355573, 8.6953726, 8.7099542, - 9.5426521, + 9.542652, 8.6292717, 8.6890345, - 8.6938121, + 8.6938122, 9.496424, 8.6236281, - 8.6789353, + 8.6789354, 8.6816431, - 9.4545973, + 9.4545972, 8.6185891, - 8.665309, + 8.6653091, 8.6733035, 9.4171903, 8.6141191, - 8.652919, + 8.6529191, 8.6641872, 9.3841462, 8.6101843, - 8.641752, + 8.6417521, 8.6545294, 9.3553351, 8.6067534, @@ -4849,12 +4849,12 @@ 8.6037974, 8.6230386, 8.6347871, - 9.3095891, + 9.309589, 8.6012905, - 8.6154705, + 8.6154706, 8.6253769, 9.292143, - 8.5992094, + 8.5992093, 8.6090825, 8.6167328, 9.2779486, @@ -4903,5 +4903,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann_preproc.json index fd2db13e4..b3c91f500 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-block_2-wann_preproc.json @@ -1740,5 +1740,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json index 4e8933c1b..973ef2c7b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-nscf.json @@ -2699,5 +2699,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json index 9018d10b6..ae52dd3bb 100644 --- a/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-4x4x4-wannier-scf.json @@ -328,5 +328,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json index eaeaa897d..f781ace27 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-pdos-projwfc.json @@ -34315,5 +34315,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json index 0f4a4b09f..166b372b4 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-bands.json @@ -3223,5 +3223,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-pw2wan.json index 69e4efaf0..69f969072 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json index c99eb5602..9e50773fc 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann.json @@ -4544,75 +4544,75 @@ 4.849534, 4.849534, -3.6560524, - -0.85821148, + -0.85821149, 4.8520753, 4.8520753, - -3.6756774, - -0.82975656, + -3.6756773, + -0.82975657, 4.8549844, 4.8549844, -3.6974718, - -0.79791418, + -0.7979142, 4.8582526, 4.8582526, -3.7212958, - -0.76281079, + -0.7628108, 4.8618709, 4.8618709, -3.7470056, - -0.72457569, + -0.72457571, 4.8658301, 4.8658301, -3.7744566, - -0.6833391, + -0.68333912, 4.8701213, 4.8701213, -3.8035046, - -0.63923043, - 4.8747358, - 4.8747358, + -0.63923045, + 4.8747357, + 4.8747357, -3.8340078, - -0.59237707, + -0.59237709, 4.8796656, 4.8796656, - -3.8658282, - -0.54290349, + -3.8658281, + -0.54290352, 4.8849037, 4.8849037, -3.8988318, - -0.49093067, + -0.49093069, 4.890444, 4.890444, - -3.9328904, - -0.43657577, + -3.9328903, + -0.43657579, 4.8962817, 4.8962817, - -3.9678808, - -0.37995209, + -3.9678807, + -0.3799521, 4.9024134, 4.9024134, -4.0036859, - -0.32116915, + -0.32116917, 4.9088371, 4.9088371, -4.0401947, - -0.26033291, + -0.26033293, 4.9155525, 4.9155525, -4.0773019, - -0.19754607, + -0.19754608, 4.9225608, 4.9225608, -4.1149083, - -0.13290839, + -0.1329084, 4.9298647, 4.9298647, -4.1529204, - -0.066517064, + -0.06651707, 4.9374687, 4.9374687, -4.1912505, - 0.0015329396, + 0.0015329364, 4.9453782, 4.9453782, -4.2298163, @@ -4624,62 +4624,62 @@ 4.962143, 4.962143, -4.3073524, - 0.21471299, + 0.214713, 4.9710151, 4.9710151, -4.3461843, - 0.28848342, + 0.28848343, 4.9802261, 4.9802261, -4.3849748, - 0.36346275, + 0.36346276, 4.9897858, 4.9897858, -4.4236668, - 0.43956525, + 0.43956526, 4.9997041, 4.9997041, -4.4622079, - 0.51670674, + 0.51670676, 5.0099908, 5.0099908, -4.50055, - 0.59480477, + 0.59480479, 5.0206549, 5.0206549, -4.5386495, - 0.67377891, + 0.67377893, 5.031705, 5.031705, - -4.5764668, - 0.75355108, + -4.5764669, + 0.7535511, 5.0431484, 5.0431484, - -4.6139665, - 0.83404601, + -4.6139666, + 0.83404603, 5.0549912, 5.0549912, - -4.6511169, - 0.9151917, + -4.651117, + 0.91519172, 5.0672378, 5.0672378, -4.6878901, - 0.99691991, + 0.99691993, 5.0798912, 5.0798912, - -4.7242615, + -4.7242616, 1.0791667, 5.0929522, 5.0929522, -4.7602102, - 1.161873, + 1.1618731, 5.1064197, 5.1064197, -4.7957181, - 1.2449853, + 1.2449854, 5.1202907, 5.1202907, - -4.83077, + -4.8307701, 1.328456, 5.1345598, 5.1345598, @@ -4736,14 +4736,14 @@ 5.350604, 5.350604, -5.2699777, - 2.5253866, + 2.5253865, 5.3689673, 5.3689673, - -5.2975974, + -5.2975973, 2.6135131, 5.3874848, 5.3874848, - -5.324713, + -5.3247129, 2.7022102, 5.4061388, 5.4061388, 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1.7403427, 4.1753394, - -3.1211376, - -0.29244225, + -3.1211377, + -0.29244222, 1.7599827, 4.2038804, - -3.1669664, - -0.24583902, + -3.1669665, + -0.24583899, 1.7809756, 4.232704, - -3.212918, - -0.19870026, + -3.2129181, + -0.19870023, 1.8032944, 4.2618001, -3.2589475, - -0.15105291, + -0.15105288, 1.8269104, 4.2911583, - -3.3050135, - -0.1029217, + -3.3050136, + -0.10292167, 1.8517935, 4.3207677, -3.3510786, - -0.054328493, + -0.054328468, 1.8779123, 4.350617, -3.397109, - -0.0052916941, + -0.0052916711, 1.9052342, 4.3806943, -3.4430749, - 0.044174324, + 0.044174345, 1.9337254, 4.4109876, -3.4889504, - 0.094059674, + 0.094059693, 1.9633518, 4.4414839, -3.5347131, - 0.14435933, + 0.14435935, 1.9940785, 4.47217, - -3.5803443, - 0.1950734, + -3.5803444, + 0.19507342, 2.0258708, 4.5030319, -3.6258284, - 0.24620728, + 0.2462073, 2.0586938, 4.5340551, - -3.6711523, - 0.2977717, + -3.6711524, + 0.29777171, 2.0925134, 4.5652243, - -3.7163059, - 0.34978259, + -3.716306, + 0.3497826, 2.1272962, 4.5965236, - -3.7612808, + -3.7612809, 0.40226092, 2.1630099, 4.627936, -3.8060703, - 0.45523227, + 0.45523228, 2.1996235, 4.659444, -3.8506689, @@ -5908,63 +5908,63 @@ 2.2754361, 4.7226718, -3.9392744, - 0.6174196, + 0.61741959, 2.3145827, 4.7543516, -3.9832723, - 0.67269322, + 0.67269321, 2.354525, 4.786047, -4.0270604, - 0.72863727, + 0.72863726, 2.3952428, 4.8177355, -4.070633, - 0.78529171, + 0.7852917, 2.4367183, 4.8493936, -4.1139832, - 0.84269586, + 0.84269584, 2.4789364, 4.8809965, - -4.1571031, - 0.90088746, + -4.157103, + 0.90088744, 2.5218845, 4.9125186, -4.1999829, - 0.95990171, - 2.5655528, + 0.95990169, + 2.5655527, 4.943933, -4.2426117, 1.0197703, 2.6099334, 4.9752122, - -4.2849769, - 1.0805208, + -4.2849768, + 1.0805207, 2.6550213, 5.0063273, -4.327064, 1.1421752, 2.7008129, 5.037249, - -4.3688575, + -4.3688574, 1.2047502, 2.747307, 5.067947, - -4.41034, + -4.4103399, 1.2682558, 2.7945034, 5.0983905, - -4.4514931, + -4.451493, 1.3326953, 2.8424033, 5.128548, - -4.4922973, - 1.3980649, + -4.4922972, + 1.3980648, 2.8910089, 5.158388, - -4.5327322, - 1.4643534, + -4.5327321, + 1.4643533, 2.9403225, 5.1878787, -4.5727769, @@ -5978,7 +5978,7 @@ -4.6516108, 1.668516, 3.092535, - 5.2739391, + 5.2739392, -4.6903578, 1.7382306, 3.1447009, @@ -5988,7 +5988,7 @@ 3.1975801, 5.3289962, -4.7664101, - 1.8799011, + 1.879901, 3.2511696, 5.3557422, -4.8036773, @@ -5996,11 +5996,11 @@ 3.305464, 5.3819308, -4.840415, - 2.0242266, + 2.0242265, 3.3604554, 5.4075369, -4.8766073, - 2.0972512, + 2.0972511, 3.4161329, 5.4325378, -4.9122402, @@ -6016,7 +6016,7 @@ 3.5871265, 5.5037142, -5.0156657, - 2.3938471, + 2.393847, 3.6453752, 5.526112, -5.0489533, @@ -6028,11 +6028,11 @@ 3.7635851, 5.568852, -5.1137117, - 2.6197231, + 2.619723, 3.8234784, 5.5891834, -5.1451764, - 2.6954859, + 2.6954858, 3.8838455, 5.6088203, -5.1760294, @@ -6040,12 +6040,12 @@ 3.9446431, 5.6277654, -5.2062711, - 2.8476203, - 4.0058239, + 2.8476202, + 4.005824, 5.6460243, -5.2359024, - 2.9239883, - 4.0673374, + 2.9239882, + 4.0673375, 5.6636058, -5.2649251, 3.0005683, @@ -6080,8 +6080,8 @@ 4.5643093, 5.7818337, -5.47548, - 3.6243118, - 4.6260415, + 3.6243119, + 4.6260414, 5.7941459, -5.4991213, 3.7042537, @@ -6097,7 +6097,7 @@ 5.8284401, -5.5664658, 3.9475605, - 4.8689253, + 4.8689252, 5.8390848, -5.5877108, 4.0298663, @@ -6105,15 +6105,15 @@ 5.8493815, -5.6083472, 4.1127628, - 4.9868457, - 5.8593556, + 4.9868456, + 5.8593557, -5.6283697, 4.1962194, - 5.0446472, + 5.0446471, 5.8690312, -5.6477726, 4.2801869, - 5.1015692, + 5.1015691, 5.8784299, -5.6665498, 4.364596, @@ -6132,36 +6132,36 @@ 5.3188561, 5.9136112, -5.7352708, - 4.7044894, - 5.370178, - 5.9218678, + 4.7044895, + 5.3701779, + 5.9218679, -5.7508225, 4.7892847, - 5.4201417, - 5.9299246, + 5.4201416, + 5.9299247, -5.7657113, 4.87363, - 5.4686692, + 5.4686691, 5.937784, -5.7799323, 4.9572961, 5.5156835, 5.9454452, -5.7934815, - 5.040033, - 5.5611088, + 5.0400331, + 5.5611087, 5.9529047, -5.8063554, - 5.1215712, - 5.6048702, + 5.1215713, + 5.6048701, 5.9601559, -5.8185517, 5.2016239, 5.6468946, 5.9671897, -5.8300688, - 5.2798892, - 5.6871105, + 5.2798893, + 5.6871104, 5.9739942, -5.8409061, 5.3560531, @@ -6169,27 +6169,27 @@ 5.9805556, -5.8510636, 5.4297923, - 5.7618399, - 5.9868578, + 5.7618398, + 5.9868579, -5.8605426, - 5.5007773, - 5.7962206, + 5.5007774, + 5.7962205, 5.9928834, -5.8693449, 5.5686765, 5.8285275, - 5.9986134, + 5.9986135, -5.8774729, 5.6331591, - 5.8587009, + 5.8587008, 6.0040281, -5.8849299, 5.6938992, 5.8866839, 6.0091071, -5.8917193, - 5.7505795, - 5.9124233, + 5.7505796, + 5.9124232, 6.0138297, -5.8978451, 5.8028952, @@ -6201,14 +6201,14 @@ 6.0221255, -5.9081226, 5.8932967, - 5.9757009, + 5.9757008, 6.0256601, -5.9122825, 5.930867, 5.9920074, 6.028762, -5.9157949, - 5.9630478, + 5.9630479, 6.0058622, 6.0314154, -5.9186636, @@ -6256,5 +6256,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann_preproc.json index a57f89816..7edd0c24e 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_1-wann_preproc.json @@ -3093,5 +3093,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-pw2wan.json index b5551e204..89c940e42 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json index 265df8c73..d7413acc2 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann.json @@ -3065,24 +3065,24 @@ "Im/Re ratio": [], "centers": [ [ - -0.678808, - 2.036454, - 2.036454 + -0.678809, + 2.036452, + 2.036452 ], [ - -0.678808, - 0.678808, - 0.678808 + -0.678809, + 0.678809, + 0.678809 ], [ - -2.036454, - 2.036454, - 0.678808 + -2.036452, + 2.036452, + 0.678809 ], [ - -2.036454, - 0.678808, - 2.036454 + -2.036452, + 0.678809, + 2.036452 ] ], "spreads": [ @@ -4523,86 +4523,86 @@ 9.3452792, 13.570696, 7.4590508, - 9.3448246, - 9.3448246, + 9.3448247, + 9.3448247, 13.571114, - 7.4597226, + 7.4597225, 9.344356, 9.344356, 13.571839, - 7.4606337, + 7.4606336, 9.3439548, 9.3439548, 13.573003, - 7.4618341, + 7.4618339, 9.3437147, 9.3437147, 13.57475, - 7.4633786, + 7.4633784, 9.3437385, 9.3437385, - 13.57724, - 7.4653261, + 13.577241, + 7.4653258, 9.3441345, 9.3441345, 13.580634, - 7.4677369, + 7.4677366, 9.3450128, 9.3450128, 13.585087, - 7.4706719, - 9.3464813, - 9.3464813, - 13.590744, - 7.4741899, - 9.3486422, - 9.3486422, + 7.4706715, + 9.3464814, + 9.3464814, + 13.590745, + 7.4741896, + 9.3486423, + 9.3486423, 13.597731, - 7.4783467, + 7.4783463, 9.3515878, 9.3515878, - 13.606143, - 7.4831926, - 9.3553972, - 9.3553972, - 13.616044, - 7.4887715, + 13.606144, + 7.4831922, + 9.3553973, + 9.3553973, + 13.616045, + 7.4887711, 9.3601334, 9.3601334, 13.627456, - 7.4951194, + 7.495119, 9.3658402, 9.3658402, - 13.640355, - 7.502263, + 13.640356, + 7.5022626, 9.3725405, 9.3725405, - 13.654669, - 7.5102189, - 9.3802343, - 9.3802343, - 13.670273, - 7.5189927, + 13.65467, + 7.5102185, + 9.3802344, + 9.3802344, + 13.670274, + 7.5189924, 9.3888984, 9.3888984, 13.68699, - 7.528579, + 7.5285787, 9.3984853, 9.3984853, 13.70459, - 7.5389607, + 7.5389604, 9.4089243, 9.4089243, 13.722791, - 7.5501095, - 9.4201224, - 9.4201224, + 7.5501092, + 9.4201225, + 9.4201225, 13.741266, - 7.561986, - 9.4319659, - 9.4319659, + 7.5619859, + 9.431966, + 9.431966, 13.759646, - 7.5745412, + 7.5745411, 9.4443227, 9.4443227, 13.777524, @@ -4614,95 +4614,95 @@ 9.4699724, 9.4699724, 13.810009, - 7.615659, + 7.6156592, 9.4829358, 9.4829358, 13.82369, - 7.630278, - 9.4957604, - 9.4957604, + 7.6302782, + 9.4957603, + 9.4957603, 13.835034, - 7.6452253, - 9.50827, - 9.50827, + 7.6452256, + 9.5082699, + 9.5082699, 13.843572, - 7.6604228, - 9.5202905, - 9.5202905, - 13.848852, - 7.6757942, + 7.6604232, + 9.5202904, + 9.5202904, + 13.848851, + 7.6757947, 9.5316536, 9.5316536, - 13.850443, - 7.6912674, - 9.5422004, - 9.5422004, - 13.847947, - 7.7067762, + 13.850442, + 7.6912679, + 9.5422003, + 9.5422003, + 13.847946, + 7.7067768, 9.551784, 9.551784, 13.841005, - 7.7222622, - 9.5602728, - 9.5602728, + 7.7222628, + 9.5602727, + 9.5602727, 13.829305, - 7.7376762, - 9.5675522, - 9.5675522, + 7.7376768, + 9.5675521, + 9.5675521, 13.812586, - 7.7529791, - 9.5735265, - 9.5735265, - 13.790643, - 7.7681432, - 9.5781202, - 9.5781202, - 13.76333, - 7.7831523, - 9.5812784, - 9.5812784, + 7.7529798, + 9.5735264, + 9.5735264, + 13.790642, + 7.7681439, + 9.5781201, + 9.5781201, + 13.763329, + 7.7831529, + 9.5812783, + 9.5812783, 13.730563, - 7.7980017, - 9.5829666, - 9.5829666, - 13.692322, - 7.8126981, - 9.5831704, - 9.5831704, - 13.648645, - 7.827259, - 9.5818944, - 9.5818944, + 7.7980023, + 9.5829665, + 9.5829665, + 13.692321, + 7.8126987, + 9.5831703, + 9.5831703, + 13.648644, + 7.8272596, + 9.5818943, + 9.5818943, 13.59963, - 7.8417116, - 9.5791606, - 9.5791606, + 7.8417122, + 9.5791605, + 9.5791605, 13.545433, - 7.8560916, - 9.5750062, - 9.5750062, + 7.8560921, + 9.5750061, + 9.5750061, 13.486259, - 7.8704417, + 7.8704421, 9.5694818, 9.5694818, - 13.422359, - 7.8848105, - 9.5626486, - 9.5626486, + 13.422358, + 7.8848109, + 9.5626485, + 9.5626485, 13.354023, - 7.8992505, + 7.8992508, 9.5545755, 9.5545755, 13.281575, - 7.9138163, - 9.5453371, - 9.5453371, + 7.9138166, + 9.545337, + 9.545337, 13.205362, - 7.9285638, + 7.9285639, 9.5350101, 9.5350101, 13.125748, - 7.9435477, + 7.9435478, 9.5236716, 9.5236716, 13.043106, @@ -4710,95 +4710,95 @@ 9.5113961, 9.5113961, 12.957807, - 7.974433, + 7.9744329, 9.4982538, 9.4982538, 12.870219, - 7.990429, + 7.9904289, 9.4843085, 9.4843085, 12.780693, - 8.0068489, - 9.4696167, - 9.4696167, + 8.0068487, + 9.4696168, + 9.4696168, 12.68956, - 8.0237262, + 8.023726, 9.4542264, 9.4542264, 12.597126, - 8.0410882, - 9.4381762, - 9.4381762, + 8.0410879, + 9.4381763, + 9.4381763, 12.503667, - 8.0589543, - 9.421496, - 9.421496, + 8.058954, + 9.4214961, + 9.4214961, 12.409425, - 8.0773366, - 9.4042067, - 9.4042067, + 8.0773363, + 9.4042068, + 9.4042068, 12.314606, - 8.0962388, - 9.3863211, - 9.3863211, + 8.0962384, + 9.3863212, + 9.3863212, 12.219383, - 8.115656, - 9.3678451, - 9.3678451, + 8.1156556, + 9.3678452, + 9.3678452, 12.123892, - 8.1355744, - 9.348779, - 9.348779, + 8.135574, + 9.3487791, + 9.3487791, 12.028234, - 8.1559709, - 9.329119, - 9.329119, + 8.1559705, + 9.3291191, + 9.3291191, 11.932484, - 8.176813, - 9.3088591, - 9.3088591, - 11.836687, - 8.1980584, - 9.2879931, - 9.2879931, + 8.1768126, + 9.3088592, + 9.3088592, + 11.836688, + 8.198058, + 9.2879932, + 9.2879932, 11.740869, - 8.219655, - 9.2665163, - 9.2665163, + 8.2196546, + 9.2665164, + 9.2665164, 11.645038, - 8.2415411, - 9.2444276, - 9.2444276, + 8.2415407, + 9.2444277, + 9.2444277, 11.549193, - 8.2636452, + 8.2636449, 9.2217311, 9.2217311, 11.453328, - 8.2858871, - 9.1984377, - 9.1984377, + 8.2858868, + 9.1984378, + 9.1984378, 11.35744, - 8.3081774, - 9.1745667, - 9.1745667, + 8.3081771, + 9.1745668, + 9.1745668, 11.261533, - 8.3304193, - 9.1501467, - 9.1501467, - 11.165623, - 8.3525089, + 8.330419, + 9.1501468, + 9.1501468, + 11.165624, + 8.3525088, 9.1252165, 9.1252165, - 11.069746, - 8.374337, - 9.0998252, - 9.0998252, + 11.069747, + 8.3743369, + 9.0998253, + 9.0998253, 10.973959, - 8.3957897, + 8.3957895, 9.0740332, 9.0740332, 10.878343, - 8.4167502, + 8.4167501, 9.0479109, 9.0479109, 10.78301, @@ -4814,90 +4814,90 @@ 8.9684138, 8.9684138, 10.500257, - 8.4933217, + 8.4933218, 8.941863, 8.941863, 10.407758, - 8.5100772, + 8.5100773, 8.9154648, 8.9154648, - 10.316542, - 8.5256649, + 10.316541, + 8.5256651, 8.889333, 8.889333, 10.226892, - 8.5399899, + 8.5399901, 8.8635832, 8.8635832, 10.139115, - 8.5529654, + 8.5529656, 8.8383314, 8.8383314, 10.053536, - 8.5645146, + 8.5645149, 8.8136923, 8.8136923, - 9.970495, - 8.5745719, + 9.9704948, + 8.5745722, 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8.2608068, + 8.2608065, 11.00738, 12.206993, 12.543204, - 8.2939884, + 8.2939881, 10.960229, - 12.173551, + 12.173552, 12.428274, - 8.3266304, + 8.3266302, 10.913115, 12.140732, 12.309416, - 8.358677, - 10.865894, + 8.3586769, + 10.865893, 12.108296, 12.188003, - 8.3900803, + 8.3900802, 10.818439, 12.06044, 12.08095, @@ -5898,161 +5898,161 @@ 10.770642, 11.939152, 12.047344, - 8.4508113, + 8.4508114, 10.722416, 11.815717, 12.016923, - 8.4800899, + 8.48009, 10.673694, 11.693493, 11.98729, - 8.5086269, + 8.5086272, 10.624435, 11.573457, 11.958352, - 8.5364208, + 8.5364211, 10.57462, 11.456402, 11.930116, - 8.5634774, + 8.5634778, 10.524255, 11.343, 11.90262, - 8.589809, + 8.5898094, 10.47337, 11.233812, 11.875916, - 8.6154321, + 8.6154326, 10.422017, 11.12928, 11.850072, - 8.6403653, + 8.6403658, 10.370271, 11.029735, - 11.825168, - 8.664627, + 11.825167, + 8.6646275, 10.318225, 10.935396, 11.801292, - 8.6882333, + 8.6882338, 10.26599, 10.846375, 11.778543, - 8.7111953, - 10.213693, + 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11.605379, - 9.0120392, + 9.5259239, + 11.605378, + 9.012039, 9.2030697, - 9.4807731, - 11.592708, - 9.010682, + 9.4807734, + 11.592707, + 9.0106819, 9.1805626, - 9.4357138, + 9.4357141, 11.576737, - 9.0084363, + 9.0084362, 9.1586049, - 9.3909772, + 9.3909773, 11.557181, 9.0052752, 9.1370933, @@ -6060,160 +6060,160 @@ 11.533781, 9.0011398, 9.115933, - 9.3035754, + 9.3035753, 11.506307, - 8.9959225, + 8.9959226, 9.0950392, - 9.2615717, + 9.2615716, 11.474561, - 8.9894453, + 8.9894454, 9.0743389, - 9.22124, + 9.2212398, 11.438385, - 8.9814308, + 8.981431, 9.0537715, - 9.1830907, - 11.397658, - 8.9714801, - 9.0332899, - 9.1477401, + 9.1830904, + 11.397659, + 8.9714802, + 9.0332898, + 9.1477398, 11.352308, - 8.9590902, + 8.9590903, 9.0128608, - 9.1158867, + 9.1158864, 11.302307, 8.9437832, - 8.992465, - 9.0881785, + 8.9924649, + 9.0881782, 11.247679, 8.9253749, 8.9720967, - 9.0649394, + 9.0649392, 11.188499, - 8.9042189, - 8.9517636, - 9.0459231, - 11.124898, - 8.881146, - 8.9314853, - 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8.6323975, + 8.8805182, + 9.9661063, + 8.6323979, 8.6816168, - 8.8639642, - 9.8848457, - 8.6235614, + 8.8639641, + 9.8848455, + 8.6235618, 8.6684784, - 8.8460899, - 9.806931, - 8.6156668, + 8.8460898, + 9.8069308, + 8.6156672, 8.6561938, - 8.8269037, - 9.7328785, - 8.6086461, + 8.8269036, + 9.7328782, + 8.6086465, 8.6447774, - 8.8064743, - 9.6631391, - 8.6024348, + 8.8064742, + 9.6631388, + 8.6024353, 8.6342363, - 8.7849418, - 9.5980832, - 8.5969721, + 8.7849417, + 9.5980829, + 8.5969726, 8.6245708, - 8.7625255, - 9.5379898, - 8.5922, + 8.7625254, + 9.5379895, + 8.5922005, 8.6157751, - 8.7395267, - 9.48304, - 8.588064, + 8.7395266, + 9.4830396, + 8.5880645, 8.6078383, - 8.7163231, - 9.4333191, - 8.5845123, + 8.716323, + 9.4333187, + 8.5845127, 8.6007451, - 8.6933549, - 9.3888271, - 8.5814954, + 8.6933548, + 9.3888268, + 8.5814958, 8.5944774, 8.671104, - 9.3494966, - 8.5789667, + 9.3494963, + 8.578967, 8.5890146, - 8.6500681, - 9.3152144, - 8.5768817, + 8.650068, + 9.3152141, + 8.576882, 8.5843355, 8.6307343, - 9.2858447, - 8.5751991, + 9.2858445, + 8.5751993, 8.5804191, 8.6135563, - 9.2612489, - 8.5738809, + 9.2612488, + 8.573881, 8.5772455, 8.5989356, - 9.2413, - 8.5728937, + 9.2412999, + 8.5728938, 8.5747971, 8.5872094, 9.2258916, 8.5722098, 8.5730593, 8.5786431, - 9.214942, + 9.2149419, 8.5718082, 8.5720211, 8.5734271, @@ -6247,5 +6247,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann_preproc.json index 0dae64aff..a726d0a4d 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-block_2-wann_preproc.json @@ -3084,5 +3084,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json index 7868a6f14..76a02d049 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-nscf.json @@ -20619,5 +20619,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json index 24c0a9d62..519e06d4b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-8x8x8-wannier-scf.json @@ -832,5 +832,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json index d5abd595f..4192f9859 100644 --- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-ki.json @@ -1385,14 +1385,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1834.9328053180461 + "Etot": -1834.9328053180452 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 522.3223714506489 + "Etot": 522.322371450592 } ] }, @@ -1406,70 +1406,70 @@ ], "complex128", [ - -1.4274992707050016, - 3.4197989419623195e-16, - -1.389017701858708, - 1.4680575330869794e-10, - -1.389017074589662, - 7.66668051311535e-10, - 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index 85fbf6186..02ce54936 100644 --- a/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_2-calc_alpha-orbital_32-dft_n-1.json @@ -260,7 +260,7 @@ 3.9041 ] ], - "lambda_ii": -2.17749639246494, + "lambda_ii": -2.177496392410962, "orbital_data": { "charge": [ [ @@ -804,180 +804,180 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1831.2680701578458 + "Etot": -1831.2680701578677 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1832.880699723529 + "Etot": -1832.8806997235363 }, { "iteration": 3, "eff iteration": 3, - "Etot": -1832.996846206291, - "delta_E": 1.6126295656831087 + "Etot": -1832.9968462062998, + "delta_E": 1.6126295656687955 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1833.0685659993396, - "delta_E": 0.11614648276188308 + "Etot": -1833.068565999348, + "delta_E": 0.11614648276342869 }, { "iteration": 5, "eff iteration": 5, - "Etot": -1833.112654020747, - "delta_E": 0.07171979304873798 + "Etot": 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file diff --git a/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json index e21421b5f..4e1ae7711 100644 --- a/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_2-final-ki_final.json @@ -1385,14 +1385,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1834.9328053180461 + "Etot": -1834.9328053180452 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 515.014727847196 + "Etot": 515.0147278477356 } ] }, @@ -1406,70 +1406,70 @@ ], "complex128", [ - -1.739367318852212, - 5.372532142452108e-16, - -1.3890177018587135, - 1.4680541354655508e-10, - -1.3890170745896608, - 7.66668198996501e-10, - -1.3890154395109613, - 3.8312970020817407e-10, - -0.08347195734418239, - -4.015666219916302e-16, - -0.06760301196686212, - -1.890780797378879e-10, - -0.06760315376678402, - 4.5904216314098837e-10, - 0.018863012963396663, - -1.544857953743259e-10, - 0.6804262062836315, - 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c1c959b81..3af3adf69 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-dft_init.json @@ -1383,35 +1383,35 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -1834.9328053180461 + "Etot": -1834.9328053180452 }, { "iteration": 2, "eff iteration": 2, - "Etot": -1834.9328074378955 + "Etot": -1834.9328074378943 }, { "iteration": 3, "eff iteration": 3, "Etot": -1834.9328080627008, - "delta_E": 2.119849489995009e-06 + "delta_E": 2.119849103297979e-06 }, { "iteration": 4, "eff iteration": 4, - "Etot": -1834.9328081776328, - "delta_E": 6.248053277517219e-07 + "Etot": -1834.932808177634, + "delta_E": 6.248064878427861e-07 }, { "iteration": 5, "eff iteration": 5, - "Etot": -1834.9328082297602, - "delta_E": 1.1493176890865943e-07 + "Etot": -1834.9328082297613, + "delta_E": 1.1493292899972902e-07 }, { "iteration": 6, "eff iteration": 6, - "Etot": -1834.9328082553332, + "Etot": -1834.9328082553343, "delta_E": 5.2127532055776655e-08 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-6.315423946614977e-09, - 0.616385274588101, - -3.0930274316396915e-09, - 0.27012866860437174, - 8.151023043323746e-15, - -0.7197496223375391, - -3.2841014807084126e-09, - -0.7197494857158832, - -7.796971278992651e-09, - -0.7197487769266928, - -1.0354674530048498e-08, - 7.920906089051769, - 3.7469383885767057e-16 + -0.41757948824237795, + 6.953092474799041e-09, + -0.4175786031303623, + -2.2702386480947596e-09, + -0.41757942178159574, + -7.11622058729503e-09, + 0.39839843123206686, + -4.0265233870276824e-14, + -0.7197519498861636, + 1.1010369881831793e-08, + 0.6163833056425128, + -2.9675189074341408e-09, + 0.6163811525185607, + 2.5659999757481524e-10, + -0.912777132007418, + 9.487504751224253e-15, + 0.6163812600447002, + -7.788194350566144e-09, + 0.616383143415821, + 4.384162035343466e-09, + -0.7197514550711981, + 8.856148947056473e-09, + -0.9127781873566252, + -3.815829129119021e-14, + 0.6163845460313638, + -4.0428297480153014e-09, + -0.7197538003265266, + 8.332169479761652e-09, + 0.6163844961409941, + 2.569064046239613e-09, + -0.9127790342308668, + 2.9095065234991286e-16, + 0.6163809992117133, + 2.0279172806376903e-10, + -0.41757769213346824, + 5.776053786178738e-09, + 0.6163814999567865, + 2.06365996445422e-09, + 0.2701277587606953, + -3.680579582529239e-14, + 0.6163847034864575, + -2.461485534294498e-09, + 0.6163848250076355, + 2.0761378785878343e-09, + -0.41757913618451803, + 8.844652621537346e-09, + 0.27012882317159354, + 2.729327677515479e-14, + -0.4175792054601064, + -1.159175838191436e-09, + 0.6163845756126831, + -6.360619505711597e-09, + 0.6163852751918827, + -3.0684601295031303e-09, + 0.27012866872231933, + 9.145719401556918e-15, + -0.7197496220744569, + -3.311710708858915e-09, + -0.7197494858603293, + -7.814073591594378e-09, + -0.7197487769532696, + -1.0397726879603824e-08, + 7.920906088631411, + -2.623112598247929e-16 ] ] } @@ -17988,5 +17988,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-pw2wan.json index f81764c85..27964f157 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-w2kcp.json index 93a3fed2a..06b40c62f 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-w2kcp.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann.json index 9572340fb..161437990 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann.json @@ -202,5 +202,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann_preproc.json index 57baa47ae..4e73ce2c1 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_1-wann_preproc.json @@ -1581,5 +1581,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-pw2wan.json index e0c11f0c7..07a26d68b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-w2kcp.json index 1ed466955..9c7f21bfa 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-w2kcp.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann.json index 80363cf57..09039d2db 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann.json @@ -193,5 +193,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann_preproc.json index 688289bdc..071ab6c8b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-block_2-wann_preproc.json @@ -1572,5 +1572,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json index a85cfad6a..55d41a8ab 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-nscf.json @@ -459,5 +459,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json index 10d93d3f9..2792d4f12 100644 --- a/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-init-wannier-scf.json @@ -208,5 +208,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json b/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json index f3ca6f453..65234ec28 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-emp-ki.json @@ -614,178 +614,178 @@ ], "float64", [ - 5.259180331009021, - 7.075176153505192, - 7.075182513102848, - 11.169293002383043, - 5.248316712512754, - 7.082268610028861, - 7.082275035843312, - 11.213410716001608, - 5.339894998466453, - 7.1640611599932, - 7.164067736568884, - 11.390535703134406, - 5.545836938113242, - 7.298013216356963, - 7.298019914819585, - 11.519555930710224, - 5.696190303972491, - 7.327714492873354, - 7.32772116816558, - 11.174860786928406, - 5.842510601044566, - 7.216178466483607, - 7.2161849050184905, - 10.346799216753967, - 6.079661773032737, - 7.000448572276771, - 7.000454549204195, - 9.372805105486329, - 6.305430849243532, - 6.705355741839, - 6.7053609320792305, - 8.352457213151222, 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-3.010699999999995, 0.0, - 0.05374099999999293, + -3.0107049999999935, + 0.0, + -3.0106989999999945, + 0.0, + 0.05372899999999392, 0.0 ] ] @@ -27178,5 +27178,5 @@ ], "command": null, "__koopmans_name__": "BenchGenUnfoldAndInterpolateCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc.json index 5d35bd9f3..85e1c7234 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-pdos-projwfc.json @@ -34243,5 +34243,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json index f9d7620c5..59d4f9721 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-bands.json @@ -3223,5 +3223,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-pw2wan.json index f81764c85..27964f157 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann.json index a73d8249a..53b4b924e 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann.json @@ -4532,87 +4532,87 @@ 5.1123106, 5.1123106, -3.3602296, - -0.72737291, + -0.72737292, 5.1137163, 5.1137163, -3.3729821, - -0.70934485, + -0.70934486, 5.1155144, 5.1155144, -3.3883502, - -0.68751, + -0.68751001, 5.1176982, 5.1176982, - -3.4062145, - -0.66197712, + -3.4062144, + -0.66197713, 5.12026, 5.12026, - -3.4264427, - -0.63286608, + -3.4264426, + -0.6328661, 5.1231913, 5.1231913, -3.4488935, - -0.60030477, + -0.60030479, 5.1264827, 5.1264827, -3.4734194, - -0.56442617, + -0.5644262, 5.1301248, 5.1301248, -3.4998697, - -0.52536588, + -0.52536592, 5.1341078, 5.1341078, -3.5280927, - -0.48325992, + -0.48325995, 5.1384223, 5.1384223, -3.557938, - -0.43824304, + -0.43824308, 5.143059, 5.143059, -3.589258, - -0.39044749, + -0.39044753, 5.1480098, 5.1480098, -3.6219092, - -0.34000209, + -0.34000213, 5.1532671, 5.1532671, -3.6557531, - -0.28703171, + -0.28703175, 5.1588246, 5.1588246, - -3.6906568, - -0.23165705, + -3.6906567, + -0.23165708, 5.1646776, 5.1646776, - -3.7264934, - -0.17399457, + -3.7264933, + -0.17399461, 5.1708224, 5.1708224, -3.7631422, - -0.11415673, + -0.11415676, 5.1772575, 5.1772575, -3.8004889, - -0.052252183, + -0.052252211, 5.1839826, 5.1839826, - -3.8384255, - 0.011613813, + -3.8384254, + 0.011613789, 5.1909995, 5.1909995, -3.8768499, - 0.077339034, + 0.077339016, 5.1983114, 5.1983114, -3.9156663, - 0.1448239, + 0.14482388, 5.2059233, 5.2059233, -3.9547848, - 0.21397109, + 0.21397108, 5.2138417, 5.2138417, -3.9941211, @@ -4621,50 +4621,50 @@ 5.2220742, -4.0335966, 0.35687267, - 5.2306301, - 5.2306301, + 5.23063, + 5.23063, -4.073138, - 0.4304412, + 0.43044121, 5.239519, 5.239519, -4.1126771, - 0.50530003, + 0.50530005, 5.2487516, 5.2487516, -4.1521511, - 0.58135972, + 0.58135975, 5.2583387, 5.2583387, - -4.1915018, - 0.65853226, - 5.2682916, - 5.2682916, + -4.1915019, + 0.65853229, + 5.2682915, + 5.2682915, -4.2306762, - 0.73673121, + 0.73673125, 5.2786208, 5.2786208, -4.2696256, - 0.81587192, - 5.2893367, - 5.2893367, - -4.308306, - 0.89587187, + 0.81587196, + 5.2893366, + 5.2893366, + -4.3083061, + 0.89587191, 5.3004486, 5.3004486, -4.3466778, - 0.97665101, - 5.311965, - 5.311965, + 0.97665105, + 5.3119649, + 5.3119649, -4.3847055, 1.0581323, - 5.3238926, - 5.3238926, - -4.4223577, + 5.3238925, + 5.3238925, + -4.4223578, 1.140242, 5.3362367, 5.3362367, -4.4596071, - 1.2229105, + 1.2229106, 5.3490007, 5.3490007, -4.4964298, @@ -4676,15 +4676,15 @@ 5.3757923, 5.3757923, -4.5687173, - 1.4736446, + 1.4736447, 5.3898161, 5.3898161, - -4.6041511, - 1.5579522, + -4.6041512, + 1.5579523, 5.4042525, 5.4042525, - -4.6390959, - 1.6425506, + -4.639096, + 1.6425507, 5.4190941, 5.4190941, -4.6735431, @@ -4692,7 +4692,7 @@ 5.4343315, 5.4343315, -4.7074862, - 1.8124936, + 1.8124937, 5.449953, 5.449953, -4.7409209, @@ -4733,10 +4733,10 @@ 5.605168, -5.0188506, 2.6763782, - 5.6236937, - 5.6236937, + 5.6236938, + 5.6236938, -5.0471962, - 2.7646599, + 2.7646598, 5.6424043, 5.6424043, -5.0750373, @@ -4744,21 +4744,21 @@ 5.6612814, 5.6612814, -5.1023728, - 2.942888, + 2.9428879, 5.6803078, 5.6803078, - -5.1292008, + -5.1292007, 3.032954, 5.6994673, 5.6994673, -5.155518, - 3.1237329, + 3.1237328, 5.7187447, 5.7187447, -5.1813204, 3.2152791, - 5.7381255, - 5.7381255, + 5.7381256, + 5.7381256, -5.2066027, 3.307642, 5.7575967, @@ -4780,15 +4780,15 @@ 5.8361414, 5.8361414, -5.3249581, - 3.7828099, - 5.855885, - 5.855885, + 3.7828098, + 5.8558851, + 5.8558851, -5.3469549, 3.8805622, 5.8756484, 5.8756484, -5.3683693, - 3.979164, + 3.9791639, 5.8954185, 5.8954185, -5.3891904, @@ -4832,7 +4832,7 @@ 6.0893856, 6.0893856, -5.56246, - 5.0862852, + 5.0862853, 6.1078086, 6.1078086, -5.5761067, @@ -4872,7 +4872,7 @@ 6.2525967, 6.2525967, -5.6678629, - 5.9445593, + 5.9445594, 6.2653192, 6.2653192, -5.6746466, @@ -4944,7 +4944,7 @@ 6.2885906, 6.2885906, -5.6909062, - 6.239959, + 6.2399591, 6.271565, 6.271565, -5.6860783, @@ -4952,65 +4952,65 @@ 6.252125, 6.252125, -5.6805928, - 6.1781034, - 6.2303544, - 6.2303544, + 6.1781035, + 6.2303543, + 6.2303543, -5.6744452, - 6.1418409, + 6.141841, 6.206345, 6.206345, -5.6676308, - 6.1021574, + 6.1021575, 6.1801965, 6.1801965, -5.6601448, - 6.0591654, + 6.0591655, 6.1520151, 6.1520151, -5.6519824, - 6.012985, - 6.1219125, - 6.1219125, + 6.0129851, + 6.1219124, + 6.1219124, -5.643139, - 5.9637436, - 6.0900051, - 6.0900051, + 5.9637437, + 6.090005, + 6.090005, -5.6336102, - 5.9115749, + 5.9115751, 6.0564128, 6.0564128, -5.6233918, - 5.8566185, - 6.0212585, - 6.0212585, + 5.8566187, + 6.0212584, + 6.0212584, -5.6124802, - 5.7990189, - 5.9846665, - 5.9846665, + 5.799019, + 5.9846664, + 5.9846664, -5.6008722, - 5.7389248, + 5.7389249, 5.9467619, 5.9467619, -5.5885652, - 5.6764885, - 5.9076701, - 5.9076701, + 5.6764886, + 5.90767, + 5.90767, -5.575557, - 5.6118651, - 5.8675152, - 5.8675152, + 5.6118652, + 5.8675151, + 5.8675151, -5.5618464, - 5.5452118, + 5.5452119, 5.82642, 5.82642, -5.5474327, - 5.4766871, - 5.7845052, - 5.7845052, + 5.4766872, + 5.7845051, + 5.7845051, -5.532316, - 5.4064499, - 5.7418882, - 5.7418882, + 5.40645, + 5.7418881, + 5.7418881, -5.5164972, 5.3346592, 5.6986834, @@ -5024,7 +5024,7 @@ 5.6109483, 5.6109483, -5.4648489, - 5.1115355, + 5.1115356, 5.5666258, 5.5666258, -5.4462462, @@ -5040,7 +5040,7 @@ 5.4329846, 5.4329846, -5.3863435, - 4.8015822, + 4.8015821, 5.3885009, 5.3885009, -5.3650309, @@ -5048,7 +5048,7 @@ 5.3441794, 5.3441794, -5.3430572, - 4.6437846, + 4.6437845, 5.3000898, 5.3000898, -5.3204298, @@ -5056,11 +5056,11 @@ 5.2562964, 5.2562964, -5.2971566, - 4.4854167, + 4.4854166, 5.2128577, 5.2128577, -5.2732456, - 4.4062819, + 4.4062818, 5.1698263, 5.1698263, -5.248705, @@ -5068,15 +5068,15 @@ 5.1272493, 5.1272493, -5.2235433, - 4.2485555, + 4.2485554, 5.085168, 5.085168, -5.1977685, - 4.170112, + 4.1701119, 5.0436181, 5.0436181, -5.171389, - 4.0920293, + 4.0920292, 5.0026297, 5.0026297, -5.1444124, @@ -5127,14 +5127,14 @@ 3.1896228, 4.5586033, 4.5586033, - -4.776172, + -4.7761719, 3.1167312, 4.5254391, 4.5254391, -4.7418459, - 3.0439723, - 4.4927878, - 4.4927878, + 3.0439724, + 4.4927877, + 4.4927877, -4.7069524, 2.9712812, 4.4606262, @@ -5156,7 +5156,7 @@ 4.3364223, 4.3364223, -4.5237461, - 2.6065555, + 2.6065554, 4.3063765, 4.3063765, -4.4853009, @@ -5165,10 +5165,10 @@ 4.2766965, -4.4462332, 2.4589463, - 4.2473681, - 4.2473681, - -4.4065337, - 2.3845706, + 4.2473682, + 4.2473682, + -4.4065336, + 2.3845705, 4.21838, 4.21838, -4.3661929, @@ -5176,63 +5176,63 @@ 4.1897237, 4.1897237, -4.3252018, - 2.2344998, + 2.2344997, 4.1613941, 4.1613941, -4.2835519, - 2.1587562, - 4.1333891, - 4.1333891, + 2.1587561, + 4.1333892, + 4.1333892, -4.2412351, - 2.0825214, + 2.0825213, 4.1057102, 4.1057102, -4.1982444, - 2.005791, + 2.0057909, 4.0783617, 4.0783617, -4.1545735, - 1.9285689, + 1.9285688, 4.0513513, 4.0513513, - -4.1102176, - 1.8508666, - 4.0246895, - 4.0246895, + -4.1102175, + 1.8508665, + 4.0246896, + 4.0246896, -4.0651727, 1.7727032, - 3.9983896, - 3.9983896, + 3.9983897, + 3.9983897, -4.0194366, - 1.6941051, - 3.9724672, - 3.9724672, + 1.694105, + 3.9724673, + 3.9724673, -3.9730082, - 1.6151049, + 1.6151048, 3.9469401, 3.9469401, -3.9258882, - 1.5357413, - 3.9218276, - 3.9218276, + 1.5357412, + 3.9218277, + 3.9218277, -3.8780786, - 1.4560582, + 1.4560581, 3.8971508, 3.8971508, -3.8295831, - 1.3761039, + 1.3761038, 3.8729314, 3.8729314, -3.7804069, - 1.2959303, + 1.2959302, 3.8491918, 3.8491918, -3.7305567, 1.2155921, - 3.8259546, - 3.8259546, + 3.8259547, + 3.8259547, -3.6800408, - 1.1351461, + 1.135146, 3.8032423, 3.8032423, -3.6288687, @@ -5240,11 +5240,11 @@ 3.7810766, 3.7810766, -3.5770512, - 0.9741614, + 0.97416138, 3.7594785, 3.7594785, -3.5246005, - 0.89373836, + 0.89373835, 3.7384677, 3.7384677, -3.4715296, @@ -5280,71 +5280,71 @@ 3.5933302, 3.5933302, -3.0264484, - 0.18128838, + 0.18128837, 3.5782007, 3.5782007, -2.9684913, - 0.10413756, + 0.10413755, 3.5637543, 3.5637543, -2.9100725, - 0.027493073, - 3.5499898, - 3.5499898, + 0.027493051, + 3.5499899, + 3.5499899, -2.8512078, - -0.048629787, + -0.048629815, 3.5369048, 3.5369048, -2.7919122, - -0.1242199, + -0.12421993, 3.5244953, 3.5244953, -2.7322003, - -0.1992701, + -0.19927014, 3.5127561, 3.5127561, -2.6720859, - -0.27377696, + -0.273777, 3.5016813, 3.5016813, -2.6115822, - -0.34774044, + -0.34774049, 3.4912641, 3.4912641, -2.5507017, - -0.42116362, + -0.42116367, 3.481497, 3.481497, -2.4894556, - -0.4940523, + -0.49405235, 3.4723723, 3.4723723, -2.4278548, - -0.56641469, + -0.56641475, 3.4638821, 3.4638821, -2.3659088, - -0.63826103, + -0.63826108, 3.4560183, 3.4560183, -2.3036262, - -0.7096032, + -0.70960326, 3.448773, 3.448773, - -2.2410147, - -0.78045443, + -2.2410146, + -0.78045448, 3.4421384, 3.4421384, -2.1780807, - -0.8508289, + -0.85082895, 3.4361073, 3.4361073, -2.1148296, - -0.92074143, + -0.92074148, 3.4306726, 3.4306726, -2.0512657, - -0.99020721, + -0.99020725, 3.425828, 3.425828, -1.987392, @@ -5352,7 +5352,7 @@ 3.4215675, 3.4215675, -1.9232102, - -1.1278592, + -1.1278593, 3.4178859, 3.4178859, -1.8587208, @@ -5364,7 +5364,7 @@ 3.4122417, 3.4122417, -1.7288148, - -1.3313565, + -1.3313566, 3.4102719, 3.4102719, -1.6633926, @@ -5372,7 +5372,7 @@ 3.4088667, 3.4088667, -1.5976516, - -1.4651871, + -1.4651872, 3.4080243, 3.4080243, -1.5315856, @@ -5412,7 +5412,7 @@ 3.3501449, 3.3554913, -1.7096724, - -1.3340342, + -1.3340343, 3.3349021, 3.3424657, -1.7281253, @@ -5433,7 +5433,7 @@ 3.2794927, -1.7989546, -1.2179108, - 3.234229, + 3.2342291, 3.2615196, -1.8158665, -1.1943992, @@ -5449,14 +5449,14 @@ 3.2039025, -1.8645069, -1.1238015, - 3.1283566, + 3.1283567, 3.1838203, -1.8799789, -1.1003641, 3.0990583, 3.1634792, -1.8950581, - -1.0770383, + -1.0770384, 3.0688165, 3.1429867, -1.9097311, @@ -5468,123 +5468,123 @@ 3.0058993, 3.1019737, -1.937807, - -1.0081541, + -1.0081542, 2.9734257, 3.0816629, -1.9511853, - -0.98570585, + -0.98570587, 2.9404107, 3.0616196, -1.9641086, - -0.96359112, + -0.96359114, 2.9069551, 3.041944, -1.976567, - -0.94185691, + -0.94185693, 2.8731587, 3.0227337, -1.9885513, - -0.92055021, + -0.92055023, 2.8391195, 3.0040838, -2.0000541, - -0.89971752, + -0.89971754, 2.8049331, 2.9860862, -2.0110693, - -0.87940453, + -0.87940455, 2.770692, 2.9688296, -2.0215922, - -0.85965563, - 2.7364856, + -0.85965565, + 2.7364857, 2.9523996, -2.0316202, - -0.84051356, + -0.84051358, 2.7023993, 2.936878, -2.041152, - -0.82201899, + -0.82201902, 2.668514, 2.9223429, -2.0501885, - -0.8042102, + -0.80421023, 2.6349062, 2.9088689, -2.0587322, - -0.78712271, + -0.78712274, 2.6016475, - 2.8965264, + 2.8965265, -2.0667872, - -0.77078905, + -0.77078908, 2.5688042, - 2.8853822, + 2.8853823, -2.0743596, - -0.75523848, + -0.75523851, 2.5364374, 2.875499, -2.0814568, - -0.74049682, + -0.74049685, 2.5046026, - 2.8669353, + 2.8669354, -2.088088, - -0.72658631, + -0.72658634, 2.4733501, 2.8597461, -2.0942635, - -0.71352555, + -0.71352558, 2.4427243, 2.853982, -2.0999947, - -0.70132943, + -0.70132946, 2.4127645, 2.8496898, -2.105294, - -0.69000919, + -0.69000922, 2.3835045, 2.8469124, -2.1101746, - -0.67957247, + -0.6795725, 2.354973, - 2.8456886, + 2.8456887, -2.1146501, - -0.67002345, + -0.67002347, 2.3271938, 2.8460534, -2.1187343, - -0.66136299, + -0.66136301, 2.3001859, 2.8480376, -2.122441, - -0.65358883, + -0.65358885, 2.2739639, 2.851668, -2.1257839, - -0.64669579, + -0.64669581, 2.2485383, 2.8569672, -2.1287759, - -0.64067604, + -0.64067606, 2.2239158, 2.8639535, -2.1314293, - -0.63551932, + -0.63551933, 2.2001, 2.8726404, -2.1337556, - -0.63121316, + -0.63121318, 2.177091, 2.883037, -2.1357648, - -0.62774321, + -0.62774322, 2.1548866, 2.895147, -2.1374658, - -0.62509341, + -0.62509342, 2.1334824, 2.9089687, -2.1388661, - -0.62324622, + -0.62324623, 2.1128718, 2.9244945, -2.1399715, @@ -5592,7 +5592,7 @@ 2.0930472, 2.9417106, -2.1407861, - -0.62188353, + -0.62188354, 2.0739994, 2.9605962, -2.1413124, @@ -5603,100 +5603,100 @@ -0.62349316, 2.0381951, 3.0032559, - -2.141502, - -0.62535854, + -2.1415019, + -0.62535853, 2.021418, - 3.0269496, + 3.0269495, -2.1411619, - -0.62790097, + -0.62790096, 2.0053772, 3.0521509, - -2.1405273, - -0.63109742, + -2.1405272, + -0.63109741, 1.9900628, 3.0787971, - -2.1395929, - -0.6349245, + -2.1395928, + -0.63492449, 1.9754654, 3.1068152, -2.1383523, - -0.63935854, + -0.63935853, 1.9615763, - 3.1361219, + 3.1361218, -2.1367983, - -0.64437567, + -0.64437566, 1.9483878, 3.166623, -2.1349227, - -0.64995183, + -0.64995182, 1.9358929, 3.1982136, -2.1327169, - -0.65606285, + -0.65606284, 1.9240858, 3.2307773, -2.1301719, - -0.6626845, + -0.66268448, 1.9129619, - 3.2641867, + 3.2641866, -2.1272786, - -0.66979252, + -0.66979251, 1.9025174, 3.298303, -2.1240282, - -0.67736272, + -0.6773627, 1.89275, 3.3329769, -2.1204122, - -0.68537099, + -0.68537097, 1.8836583, 3.3680482, -2.1164225, - -0.6937934, + -0.69379339, 1.8752419, 3.4033471, -2.112052, - -0.70260628, + -0.70260627, 1.8675016, - 3.4386942, + 3.4386941, -2.1072944, - -0.71178625, - 1.8604392, + -0.71178624, + 1.8604391, 3.4739018, -2.1021446, - -0.72131035, + -0.72131033, 1.8540572, 3.508775, -2.0965985, - -0.73115607, + -0.73115606, 1.8483594, 3.5431123, -2.0906533, - -0.74130148, + -0.74130147, 1.84335, 3.5767076, -2.0843076, - -0.75172528, + -0.75172527, 1.8390343, 3.6093511, -2.0775611, - -0.7624069, + -0.76240688, 1.8354182, 3.640831, -2.070415, - -0.77332654, + -0.77332653, 1.8325081, 3.6709353, -2.0628715, - -0.78446529, + -0.78446528, 1.8303114, 3.6994534, -2.0549341, - -0.79580517, + -0.79580516, 1.8288357, 3.7261778, - -2.046607, - -0.80732918, + -2.0466071, + -0.80732917, 1.8280896, 3.7509061, -2.0378958, @@ -5704,7 +5704,7 @@ 1.8280819, 3.7734428, -2.0288063, - -0.83086693, + -0.83086692, 1.828822, 3.793601, -2.019345, @@ -5720,7 +5720,7 @@ 1.8356307, 3.8381038, -1.9888002, - -0.87952599, + -0.87952598, 1.8394656, 3.8471147, -1.9779215, @@ -5751,149 +5751,149 @@ -0.88386788, 1.8373903, 3.885265, - -2.0192354, + -2.0192355, -0.85347152, 1.8235979, - 3.9067147, - -2.0509087, + 3.9067148, + -2.0509088, -0.82233919, 1.8117211, 3.9285823, -2.0837066, -0.79045596, 1.8017163, - 3.9508647, + 3.9508648, -2.1176108, - -0.75780733, - 1.7935419, + -0.75780732, + 1.7935418, 3.973559, -2.1525992, - -0.72437972, + -0.72437971, 1.7871586, 3.9966618, -2.1886451, - -0.69016098, + -0.69016097, 1.7825302, - 4.0201698, + 4.0201699, -2.2257178, - -0.65514087, + -0.65514085, 1.7796232, 4.0440794, -2.2637822, - -0.61931146, + -0.61931144, 1.7784069, 4.0683865, -2.3027987, - -0.58266757, + -0.58266756, 1.7788538, - 4.093087, + 4.0930871, -2.3427239, - -0.54520711, + -0.54520709, 1.7809387, 4.1181765, -2.3835103, - -0.50693132, + -0.5069313, 1.7846388, - 4.1436499, + 4.14365, -2.4251067, - -0.46784501, - 1.7899331, + -0.46784499, + 1.789933, 4.1695022, -2.4674589, - -0.42795665, + -0.42795663, 1.796802, - 4.1957277, + 4.1957278, -2.5105098, - -0.3872784, + -0.38727838, 1.8052272, 4.2223206, -2.5542002, - -0.34582601, + -0.34582599, 1.8151906, 4.2492745, -2.598469, - -0.30361867, + -0.30361865, 1.8266744, - 4.2765826, + 4.2765827, -2.6432544, - -0.26067872, + -0.2606787, 1.8396604, 4.3042381, -2.6884942, - -0.2170313, + -0.21703128, 1.8541298, 4.3322333, -2.7341265, - -0.17270386, + -0.17270384, 1.8700629, 4.3605604, - -2.7800903, - -0.12772566, + -2.7800904, + -0.12772564, 1.8874385, 4.3892113, - -2.8263266, - -0.082127152, + -2.8263267, + -0.082127129, 1.9062343, 4.4181774, -2.8727784, - -0.035939313, + -0.03593929, 1.9264261, 4.4474498, -2.9193915, - 0.010807046, + 0.010807068, 1.9479881, 4.477019, -2.9661151, - 0.058082009, + 0.058082031, 1.9708929, 4.5068755, -3.012902, - 0.10585729, + 0.10585731, 1.9951113, 4.5370092, - -3.0597089, - 0.15410695, + -3.059709, + 0.15410697, 2.0206126, 4.5674096, -3.106497, - 0.20280809, - 2.0473645, + 0.20280811, + 2.0473646, 4.5980657, -3.1532313, - 0.2519415, + 0.25194152, 2.0753337, - 4.6289663, - -3.1998814, - 0.30149222, + 4.6289662, + -3.1998815, + 0.30149224, 2.1044856, 4.6600994, -3.2464212, - 0.35145006, + 0.35145008, 2.134785, - 4.6914528, + 4.6914527, -3.2928284, - 0.40180998, - 2.166196, + 0.40180999, + 2.1661961, 4.7230134, - -3.3390846, - 0.45257237, - 2.1986829, - 4.7547678, + -3.3390847, + 0.45257238, + 2.198683, + 4.7547677, -3.385175, - 0.50374322, + 0.50374323, 2.2322099, 4.7867016, -3.4310876, 0.55533418, - 2.2667416, + 2.2667417, 4.8187999, -3.4768134, 0.60736241, - 2.3022438, + 2.3022439, 4.851047, -3.5223453, 0.65985039, - 2.3386832, + 2.3386833, 4.8834261, -3.5676783, 0.71282552, @@ -5912,7 +5912,7 @@ 2.4932075, 5.013895, -3.7469492, - 0.93028663, + 0.93028662, 2.5338972, 5.0466488, -3.7912359, @@ -5929,7 +5929,7 @@ 5.1448708, -3.9227496, 1.1585781, - 2.7042833, + 2.7042832, 5.1775123, -3.9661146, 1.217651, @@ -5937,82 +5937,82 @@ 5.2100582, -4.0092269, 1.2775967, - 2.7938748, + 2.7938747, 5.2424788, -4.0520742, - 1.3384444, + 1.3384443, 2.8397446, 5.2747436, - -4.0946422, + -4.0946421, 1.4002179, 2.8863273, - 5.3068208, - -4.136915, + 5.3068209, + -4.1369149, 1.4629351, 2.933623, - 5.3386778, - -4.1788751, + 5.3386779, + -4.178875, 1.5266068, - 2.9816336, - 5.3702811, + 2.9816335, + 5.3702812, -4.2205035, - 1.5912368, - 3.0303622, + 1.5912367, + 3.0303621, 5.4015966, -4.26178, 1.6568211, 3.0798129, - 5.4325895, + 5.4325896, -4.3026836, - 1.7233484, - 3.1299906, - 5.4632251, + 1.7233483, + 3.1299905, + 5.4632252, -4.3431924, - 1.7907995, + 1.7907994, 3.1809, - 5.4934683, + 5.4934684, -4.3832843, - 1.8591479, + 1.8591478, 3.2325458, 5.5232844, -4.422937, - 1.9283602, + 1.9283601, 3.2849319, 5.5526389, -4.4621285, - 1.9983965, - 3.3380611, + 1.9983964, + 3.338061, 5.5814983, -4.5008376, 2.0692113, 3.3919346, - 5.6098298, + 5.6098299, -4.5390435, 2.1407545, 3.4465517, 5.6376023, - -4.5767271, + -4.576727, 2.2129721, 3.5019096, - 5.6647857, + 5.6647858, -4.6138701, 2.2858077, - 3.5580025, - 5.6913522, + 3.5580024, + 5.6913523, -4.6504561, - 2.3592037, + 2.3592036, 3.6148218, - 5.717276, + 5.7172761, -4.6864704, 2.4331022, 3.6723557, - 5.7425337, + 5.7425338, -4.7219001, - 2.507447, + 2.5074469, 3.730589, - 5.7671045, + 5.7671046, -4.7567342, - 2.5821843, + 2.5821842, 3.7895026, 5.7909706, -4.7909636, @@ -6020,9 +6020,9 @@ 3.8490737, 5.8141172, -4.8245812, - 2.7326426, + 2.7326425, 3.9092755, - 5.8365328, + 5.8365329, -4.8575818, 2.8082805, 3.9700774, @@ -6032,16 +6032,16 @@ 4.0314445, 5.8791426, -4.9217191, - 2.960219, + 2.9602189, 4.0933381, 5.8993313, -4.9528535, - 3.0364817, + 3.0364816, 4.1557153, 5.9187782, -4.9833656, 3.1129295, - 4.2185295, + 4.2185296, 5.9374897, -5.0132571, 3.1895659, @@ -6052,7 +6052,7 @@ 4.3452641, 5.9727494, -5.0711887, - 3.3434624, + 3.3434623, 4.4090729, 5.9893274, -5.0992351, @@ -6073,22 +6073,22 @@ 6.0491162, -5.2053665, 3.733307, - 4.7300187, + 4.7300186, 6.0625627, -5.2303982, 3.8124958, - 4.794105, + 4.7941049, 6.0754676, -5.2548322, 3.8922025, - 4.8579851, + 4.857985, 6.0878627, -5.2786682, 3.9724708, 4.9215815, 6.0997804, -5.3019053, - 4.0533387, + 4.0533388, 4.9848151, 6.1112532, -5.3245413, @@ -6097,103 +6097,103 @@ 6.1223136, -5.3465733, 4.2169812, - 5.109871, + 5.1098709, 6.1329933, -5.3679973, 4.2997806, - 5.1715288, + 5.1715287, 6.1433229, -5.3888086, 4.3832248, - 5.2324955, - 6.1533315, + 5.2324954, + 6.1533316, -5.4090018, 4.4672871, - 5.2926867, - 6.1630465, + 5.2926866, + 6.1630466, -5.4285707, 4.5519215, - 5.3520175, - 6.1724929, + 5.3520174, + 6.172493, -5.4475088, 4.637061, - 5.4104028, + 5.4104027, 6.1816931, -5.4658094, - 4.7226162, - 5.4677568, + 4.7226163, + 5.4677567, 6.1906667, -5.4834655, - 4.8084742, - 5.5239939, + 4.8084743, + 5.5239938, 6.1994301, -5.5004703, 4.8944978, - 5.5790282, + 5.5790281, 6.2079965, -5.516817, 4.980525, - 5.6327742, + 5.632774, 6.2163756, -5.5324994, - 5.0663692, - 5.6851464, + 5.0663693, + 5.6851463, 6.2245735, -5.5475117, - 5.1518197, - 5.73606, + 5.1518198, + 5.7360599, 6.2325929, -5.5618488, - 5.2366423, - 5.7854308, + 5.2366424, + 5.7854307, 6.2404327, -5.5755065, - 5.3205806, - 5.8331754, + 5.3205807, + 5.8331752, 6.2480886, -5.5884812, - 5.4033579, - 5.8792113, + 5.403358, + 5.8792112, 6.2555528, -5.6007705, - 5.4846792, - 5.9234576, - 6.2628144, + 5.4846793, + 5.9234575, + 6.2628145, -5.6123728, - 5.5642335, - 5.9658347, - 6.2698597, + 5.5642336, + 5.9658346, + 6.2698598, -5.6232875, - 5.6416969, - 6.0062649, + 5.641697, + 6.0062648, 6.2766723, -5.633515, - 5.7167356, - 6.0446726, + 5.7167357, + 6.0446725, 6.2832336, -5.6430566, 5.7890092, - 6.0809845, + 6.0809844, 6.289523, -5.6519145, - 5.8581744, - 6.1151301, + 5.8581745, + 6.11513, 6.2955185, -5.6600914, 5.923889, - 6.1470418, - 6.301197, + 6.1470417, + 6.3011971, -5.6675911, 5.9858154, 6.1766553, 6.3065348, -5.6744174, 6.0436249, - 6.2039103, + 6.2039102, 6.3115079, -5.6805747, 6.0970012, - 6.2287499, + 6.2287498, 6.3160926, -5.6860677, 6.1456449, @@ -6201,23 +6201,23 @@ 6.3202659, -5.6909009, 6.1892765, - 6.2709786, + 6.2709785, 6.3240059, -5.695079, 6.2276403, 6.288277, 6.3272922, -5.698606, - 6.2605077, + 6.2605078, 6.3029796, 6.3301064, -5.7014861, - 6.2876799, - 6.3150539, + 6.28768, + 6.3150538, 6.3324322, -5.7037224, 6.3089906, - 6.3244731, + 6.324473, 6.3342559, -5.7053177, 6.3243081, @@ -6256,5 +6256,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann_preproc.json index a57f89816..7edd0c24e 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_1-wann_preproc.json @@ -3093,5 +3093,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-pw2wan.json index e0c11f0c7..07a26d68b 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-pw2wan.json @@ -105,5 +105,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann.json index 08df6acf2..a7460cf52 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann.json @@ -4534,7 +4534,7 @@ 9.4736735, 9.4736735, 13.606421, - 7.6668629, + 7.666863, 9.473569, 9.473569, 13.608683, @@ -4542,59 +4542,59 @@ 9.4737558, 9.4737558, 13.611801, - 7.6706924, + 7.6706925, 9.474345, 9.474345, 13.615951, - 7.6732583, + 7.6732584, 9.4754495, 9.4754495, 13.621305, - 7.676328, - 9.4771801, - 9.4771801, + 7.6763281, + 9.47718, + 9.47718, 13.628021, - 7.6799521, + 7.6799522, 9.4796419, 9.4796419, 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8.9833776, 11.949526, - 14.369757, - 8.7411954, - 9.0692092, + 14.369758, + 8.7411955, + 9.0692086, 11.809027, 14.308893, - 8.8252751, - 9.1561566, + 8.8252753, + 9.1561561, 11.671432, 14.246644, - 8.91144, - 9.2440689, + 8.9114401, + 9.2440684, 11.5371, - 14.182951, - 8.9997346, - 9.332704, + 14.182952, + 8.9997347, + 9.3327035, 11.406455, 14.117768, - 9.0901973, - 9.4216834, + 9.0901975, + 9.4216829, 11.280022, 14.051058, - 9.1828588, - 9.5104165, + 9.182859, + 9.510416, 11.158508, - 13.982798, - 9.277739, - 9.5979695, + 13.982799, + 9.2777392, + 9.597969, 11.042934, 13.912977, - 9.374842, - 9.6828358, + 9.3748422, + 9.6828354, 10.934865, - 13.84159, - 9.4741444, - 9.7625391, - 10.836821, - 13.768647, - 9.5755626, - 9.8330119, + 13.841591, + 9.4741445, + 9.7625387, + 10.83682, + 13.768648, + 9.5755628, + 9.8330116, 10.752927, 13.694164, - 9.6788368, - 9.8879903, + 9.678837, + 9.8879902, 10.689637, 13.618165, - 9.7828587, + 9.7828588, 9.9200696, 10.655347, 13.540684, - 9.8752817, - 9.9348478, + 9.875282, + 9.9348477, 10.656643, - 13.461759, - 9.8740415, + 13.46176, + 9.8740418, 10.014849, - 10.692857, - 13.381439, - 9.821969, + 10.692856, + 13.38144, + 9.8219693, 10.124432, 10.756541, 13.299778, - 9.7524682, + 9.7524685, 10.238466, - 10.839126, - 13.216835, - 9.6734725, + 10.839125, + 13.216836, + 9.6734727, 10.355052, 10.934228, 13.13268, - 9.5891383, + 9.5891386, 10.473711, - 11.037785, + 11.037784, 13.047387, - 9.5018121, + 9.5018123, 10.594177, 11.147284, 12.96104, - 9.4128418, + 9.4128421, 10.716227, - 11.261131, + 11.26113, 12.873732, - 9.3230134, + 9.3230136, 10.839636, 11.378251, 12.78557, - 9.2327907, + 9.2327908, 10.964165, 11.497867, 12.696676, - 9.1424506, + 9.1424508, 11.089552, 11.619357, - 12.607203, - 9.0521633, + 12.607204, + 9.0521634, 11.215512, 11.742151, - 12.517368, - 8.9620401, - 11.341735, + 12.517369, + 8.9620402, + 11.341734, 11.865583, 12.427555, - 8.8721646, - 11.467879, + 8.8721647, + 11.467878, 11.988377, 12.338803, - 8.7826131, + 8.7826132, 11.593561, 12.10414, 12.257318, - 8.6934681, + 8.6934682, 11.718298, 12.130033, 12.265845, - 8.604828, + 8.6048281, 11.841092, 12.051852, 12.378997, - 8.5168131, + 8.5168132, 11.940368, - 11.986284, + 11.986283, 12.501066, 8.42957, 11.867952, @@ -5656,64 +5656,64 @@ 12.623753, 8.3432734, 11.778757, - 12.206445, + 12.206444, 12.745636, 8.2581275, 11.689066, 12.321812, - 12.866051, - 8.174365, + 12.866052, + 8.1743649, 11.599677, - 12.434346, - 12.984511, + 12.434345, + 12.984512, 8.0922457, 11.510877, 12.543559, 13.100584, - 8.0120543, + 8.0120542, 11.422844, 12.64906, 13.213859, - 7.9340966, + 7.9340965, 11.335714, 12.750498, 13.32394, - 7.858696, + 7.8586959, 11.2496, 12.847553, - 13.430438, - 7.7861886, + 13.430439, + 7.7861885, 11.164597, 12.939939, - 13.532977, - 7.7169183, + 13.532978, + 7.7169182, 11.080787, 13.0274, 13.631192, - 7.6512315, + 7.6512314, 10.998236, - 13.109715, + 13.109714, 13.72473, - 7.5894713, - 10.917, + 7.5894712, + 10.917001, 13.186699, 13.81326, - 7.5319722, + 7.5319721, 10.837122, 13.258207, 13.896469, - 7.4790544, + 7.4790543, 10.758631, 13.32413, 13.974071, - 7.4310181, + 7.431018, 10.681548, 13.384401, 14.045803, - 7.3881387, + 7.3881386, 10.605882, 13.438991, - 14.111434, + 14.111435, 7.3506618, 10.531632, 13.487912, @@ -5738,91 +5738,91 @@ 10.40329, 13.572934, 14.276506, - 7.3090715, + 7.3090714, 10.562666, 13.51603, 14.210926, - 7.3350562, - 10.726189, + 7.3350561, + 10.726188, 13.457492, 14.14568, - 7.3614874, + 7.3614872, 10.893234, - 13.397156, + 13.397157, 14.080827, - 7.3883719, + 7.3883717, 11.063067, 13.334904, - 14.016423, - 7.4157184, + 14.016424, + 7.4157182, 11.234846, 13.270665, 13.95252, - 7.4435371, + 7.4435369, 11.407637, 13.204419, 13.889164, - 7.4718384, + 7.4718381, 11.580423, 13.136195, - 13.826397, - 7.5006325, + 13.826398, + 7.5006322, 11.752115, - 13.066065, + 13.066066, 13.76426, - 7.5299286, + 7.5299283, 11.921572, 12.994149, 13.702786, - 7.5597341, + 7.5597338, 12.087614, 12.920603, 13.642008, - 7.5900538, + 7.5900535, 12.249038, 12.84562, 13.581956, - 7.6208892, + 7.6208889, 12.404638, 12.769422, - 13.522657, - 7.6522381, + 13.522658, + 7.6522378, 12.553221, 12.692258, 13.464142, - 7.6840937, + 7.6840934, 12.614391, 12.693622, 13.406439, - 7.7164445, + 7.7164442, 12.536101, 12.824715, 13.349591, - 7.7492738, + 7.7492736, 12.457671, 12.945408, 13.293674, - 7.7825594, + 7.7825592, 12.379383, 13.054502, 13.238954, - 7.8162737, + 7.8162735, 12.301515, 13.147253, 13.189342, - 7.8503832, + 7.8503831, 12.224331, 13.127883, 13.239896, - 7.8848492, + 7.8848491, 12.148078, 13.076294, 13.310118, - 7.9196273, + 7.9196272, 12.072978, 13.024882, 13.36715, - 7.9546682, + 7.9546683, 11.99923, 12.974244, 13.410075, @@ -5830,66 +5830,66 @@ 11.927002, 12.924491, 13.438609, - 8.0253185, + 8.0253186, 11.856428, 12.875667, 13.452684, - 8.0608077, + 8.0608078, 11.787609, 12.827796, 13.452403, - 8.0963209, + 8.0963211, 11.72061, 12.780893, - 13.438024, - 8.1317911, - 11.655462, + 13.438025, + 8.1317913, + 11.655461, 12.734968, 13.409953, - 8.1671501, + 8.1671503, 11.592159, 12.690029, 13.368733, - 8.2023289, + 8.2023291, 11.530665, - 12.646079, + 12.646078, 13.315039, - 8.2372594, + 8.2372596, 11.470912, 12.603118, 13.249664, - 8.2718748, + 8.2718751, 11.412802, 12.561146, 13.173504, - 8.3061111, + 8.3061113, 11.356215, 12.520157, 13.087546, - 8.3399076, + 8.3399078, 11.301011, 12.480145, 12.992853, - 8.3732084, + 8.3732087, 11.247031, 12.441101, 12.890544, - 8.4059635, + 8.4059637, 11.194108, 12.403016, 12.781778, - 8.4381291, + 8.4381292, 11.142066, 12.365878, 12.667736, - 8.469669, + 8.4696691, 11.090726, 12.329677, 12.549603, - 8.5005551, + 8.5005552, 11.039915, 12.2944, - 12.428551, + 12.428552, 8.5307681, 10.989465, 12.26002, @@ -5898,157 +5898,157 @@ 10.939219, 12.182118, 12.226672, - 8.5891416, + 8.5891415, 10.889037, 12.058952, 12.194117, - 8.6173079, - 10.838794, + 8.6173078, + 10.838795, 11.93705, 12.162502, - 8.6448117, + 8.6448115, 10.788392, 11.817299, 12.131816, - 8.6716756, + 8.6716754, 10.737751, 11.700467, 12.102072, - 8.6979279, + 8.6979277, 10.686819, 11.587219, 12.073293, - 8.7236014, + 8.7236011, 10.635569, 11.478105, 12.04551, - 8.7487308, + 8.7487304, 10.584002, 11.373567, 12.018764, - 8.7733508, + 8.7733504, 10.532143, 11.27393, 11.993104, - 8.7974937, + 8.7974934, 10.480042, 11.17941, 11.968588, - 8.8211873, + 8.8211869, 10.427774, 11.090115, 11.945282, - 8.8444519, + 8.8444515, 10.375434, 11.006051, 11.923259, - 8.8672993, + 8.867299, 10.323135, 10.927131, - 11.902596, - 8.889731, + 11.902597, + 8.8897307, 10.271007, 10.853185, - 11.883374, - 8.9117372, + 11.883375, + 8.9117369, 10.219191, - 10.783968, + 10.783967, 11.865673, - 8.9332968, + 8.9332965, 10.167838, 10.719171, 11.849569, - 8.9543781, - 10.117101, + 8.9543779, + 10.117102, 10.658438, 11.83513, - 8.9749397, + 8.9749395, 10.067139, 10.601372, 11.822412, - 8.9949324, + 8.9949323, 10.018103, 10.54755, 11.811456, 9.0143011, - 9.9701417, + 9.9701419, 10.496536, 11.80228, 9.0329875, - 9.923393, + 9.9233931, 10.447889, 11.794878, 9.0509317, - 9.8779819, + 9.8779821, 10.401178, 11.789214, - 9.0680752, - 9.8340185, - 10.355988, + 9.0680753, + 9.8340186, + 10.355987, 11.785222, - 9.0843623, - 9.791595, + 9.0843625, + 9.7915951, 10.311928, 11.782803, - 9.0997419, - 9.7507841, + 9.0997421, + 9.7507843, 10.268643, 11.781823, - 9.1141685, - 9.7116379, + 9.1141688, + 9.711638, 10.225812, 11.782116, - 9.1276033, - 9.6741864, + 9.1276035, + 9.6741865, 10.183159, 11.783483, - 9.1400143, - 9.638438, - 10.14045, + 9.1400146, + 9.6384381, + 10.140449, 11.785696, - 9.151377, - 9.604379, + 9.1513773, + 9.6043791, 10.097497, 11.788502, - 9.1616738, + 9.1616741, 9.571975, - 10.054161, + 10.05416, 11.791623, - 9.1708941, - 9.5411712, + 9.1708944, + 9.5411713, 10.010344, 11.794759, - 9.1790338, + 9.1790341, 9.5118952, - 9.9659982, + 9.9659979, 11.797597, - 9.1860941, + 9.1860944, 9.484058, - 9.9211146, + 9.9211143, 11.799808, - 9.1920813, + 9.1920816, 9.4575566, - 9.8757273, + 9.875727, 11.801053, - 9.1970051, + 9.1970054, 9.4322772, - 9.829909, + 9.8299087, 11.800986, - 9.2008771, - 9.4080972, - 9.7837686, + 9.2008773, + 9.4080971, + 9.7837684, 11.799258, - 9.2037088, + 9.203709, 9.3848884, - 9.737449, + 9.7374488, 11.795519, - 9.2055088, + 9.2055089, 9.3625202, - 9.6911246, + 9.6911245, 11.78942, - 9.2062789, + 9.206279, 9.3408624, - 9.6449997, + 9.6449996, 11.78062, 9.2060089, 9.3197878, @@ -6058,158 +6058,158 @@ 9.2991753, 9.5543137, 11.75361, - 9.2021986, + 9.2021985, 9.2789121, - 9.5103167, + 9.5103168, 11.734787, 9.19849, - 9.2588957, - 9.4676623, + 9.2588958, + 9.4676624, 11.71205, - 9.1933652, + 9.1933651, 9.2390365, - 9.4267586, + 9.4267587, 11.685155, - 9.1865449, - 9.2192583, - 9.3881012, + 9.1865447, + 9.2192584, + 9.3881013, 11.653894, - 9.1776208, + 9.1776206, 9.1995003, - 9.3522955, + 9.3522957, 11.618099, - 9.1660669, + 9.1660666, 9.1797172, - 9.3200414, + 9.3200416, 11.577644, - 9.1513666, - 9.1598798, - 9.2920011, + 9.1513663, + 9.1598799, + 9.2920013, 11.532453, - 9.1333057, - 9.1399751, - 9.268504, + 9.1333054, + 9.1399752, + 9.2685042, 11.482501, - 9.1122532, - 9.1200055, - 9.2492627, + 9.1122529, + 9.1200056, + 9.2492628, 11.427819, - 9.0891007, - 9.099988, - 9.2334328, + 9.0891004, + 9.0999881, + 9.2334329, 11.368495, - 9.0648909, - 9.0799533, - 9.219984, + 9.0648907, + 9.0799534, + 9.2199841, 11.304676, - 9.0405054, - 9.0599443, + 9.0405052, + 9.0599445, 9.2080133, 11.236571, - 9.0165682, - 9.0400144, + 9.016568, + 9.0400145, 9.1968425, 11.164448, - 8.9934785, - 9.0202254, - 9.1859883, + 8.9934783, + 9.0202256, + 9.1859882, 11.088636, - 8.9714728, - 9.0006462, + 8.9714727, + 9.0006464, 9.1751031, 11.009519, - 8.9506773, - 8.98135, - 9.1639273, + 8.9506772, + 8.9813502, + 9.1639272, 10.927538, - 8.9311448, - 8.9624128, - 9.1522561, + 8.9311446, + 8.962413, + 9.152256, 10.843185, - 8.9128794, - 8.9439109, - 9.1399203, + 8.9128793, + 8.9439111, + 9.1399202, 10.756999, - 8.8958534, - 8.9259197, - 9.1267753, + 8.8958533, + 8.9259199, + 9.1267752, 10.669557, - 8.8800181, - 8.9085109, - 9.1126959, + 8.880018, + 8.9085111, + 9.1126958, 10.581474, - 8.8653122, - 8.891752, - 9.0975744, + 8.8653121, + 8.8917522, + 9.0975743, 10.493389, - 8.8516676, - 8.8757042, - 9.0813222, + 8.8516674, + 8.8757043, + 9.0813221, 10.405959, - 8.8390133, - 8.8604213, - 9.0638729, + 8.8390132, + 8.8604215, + 9.0638728, 10.319848, - 8.8272791, - 8.8459494, - 9.0451875, + 8.827279, + 8.8459496, + 9.0451873, 10.235718, - 8.8163981, - 8.8323258, - 9.0252608, + 8.8163979, + 8.832326, + 9.0252607, 10.15421, - 8.8063079, - 8.8195789, - 9.00413, + 8.8063078, + 8.8195791, + 9.0041299, 10.075937, - 8.7969532, - 8.8077285, - 8.9818828, + 8.7969531, + 8.8077286, + 8.9818826, 10.001463, - 8.788286, - 8.7967854, - 8.9586661, - 9.9312884, - 8.7802668, - 8.7867528, - 8.9346936, - 9.8658394, - 8.7728656, - 8.7776265, - 8.9102492, - 9.8054531, + 8.7882859, + 8.7967855, + 8.958666, + 9.9312885, + 8.7802667, + 8.7867529, + 8.9346935, + 9.8658395, + 8.7728655, + 8.7776266, + 8.9102491, + 9.8054532, 8.7660616, 8.7693961, - 8.8856861, - 9.7503734, - 8.7598439, + 8.885686, + 9.7503735, + 8.7598438, 8.7620459, - 8.8614196, - 9.7007511, + 8.8614195, + 9.7007512, 8.7542106, 8.7555565, - 8.837913, - 9.6566517, + 8.8379129, + 9.6566518, 8.7491685, - 8.7499057, + 8.7499058, 8.8156581, - 9.6180687, - 8.7447318, + 9.6180688, + 8.7447317, 8.7450703, 8.7951525, - 9.5849417, - 8.7409199, + 9.5849418, + 8.7409198, 8.7410267, 8.7768757, 9.5571758, - 8.7377529, + 8.737753, 8.7377558, 8.7612676, 9.5346599, 8.7352292, 8.7352635, 8.7487098, - 9.5172834, + 9.5172835, 8.7334389, 8.7334649, 8.7395117, @@ -6247,5 +6247,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann_preproc.json index 0dae64aff..a726d0a4d 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-block_2-wann_preproc.json @@ -3084,5 +3084,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json index 7fdd6120d..af404fa04 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-nscf.json @@ -20619,5 +20619,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json index 10d93d3f9..2792d4f12 100644 --- a/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_2-postproc-wannier-scf.json @@ -208,5 +208,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-hamiltonian-kc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-hamiltonian-kc.json index 8bc45295f..887e6e4f7 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-hamiltonian-kc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-hamiltonian-kc.json @@ -395,22 +395,22 @@ -11.4633, -0.3921, -0.3575, - -0.3517, + -0.3519, -0.3322, - 0.0431, - 0.0703, + 0.0434, + 0.069, 0.2449, - 0.2478, - 1.1151, - 1.2647, - 4.4291, - 4.4483, + 0.2477, + 1.1147, + 1.267, + 4.429, + 4.4481, 6.6856, 6.6866, - 6.8865, - 7.0345, - 13.3945, - 13.4423 + 6.8866, + 7.034, + 13.3501, + 13.3635 ], [ NaN, @@ -425,22 +425,22 @@ -11.4523, -0.3934, -0.3706, - -0.3481, + -0.3483, -0.3219, - 0.0414, - 0.0685, - 0.2484, - 0.2515, - 1.1127, - 1.2709, + 0.0416, + 0.0673, + 0.2483, + 0.2514, + 1.1123, + 1.2732, 4.4308, - 4.4553, - 6.6053, - 6.6618, + 4.4552, + 6.6052, + 6.6619, 6.8169, - 6.995, - 13.4654, - 13.5225 + 6.9947, + 13.386, + 13.4791 ], [ NaN, @@ -455,22 +455,22 @@ -11.4202, -0.401, -0.3882, - -0.3351, + -0.3352, -0.3075, - 0.037, - 0.0637, + 0.0373, + 0.0625, 0.2547, 0.265, - 1.1059, - 1.2925, - 4.425, - 4.4667, + 1.1055, + 1.2946, + 4.4249, + 4.4665, 6.3982, 6.5785, - 6.613, - 6.8946, - 13.6686, - 13.7419 + 6.6129, + 6.8944, + 13.5673, + 13.7126 ], [ NaN, @@ -485,22 +485,22 @@ -11.3696, -0.4223, -0.3895, - -0.3126, + -0.3127, -0.2913, - 0.032, - 0.057, + 0.0322, + 0.0559, 0.2618, 0.2862, - 1.1, - 1.3325, - 4.3763, - 4.4515, - 6.1253, - 6.3247, + 1.0997, + 1.3345, + 4.3762, + 4.4513, + 6.1254, + 6.3245, 6.4495, - 6.7502, - 13.9717, - 14.0495 + 6.75, + 13.8687, + 14.0169 ], [ NaN, @@ -515,22 +515,22 @@ -11.305, -0.4425, -0.382, - -0.2807, + -0.2808, -0.2675, - 0.028, - 0.0504, + 0.0281, + 0.0494, 0.268, 0.3118, - 1.1066, - 1.3896, - 4.2299, - 4.3577, - 5.8823, - 6.0431, + 1.1064, + 1.3914, + 4.2298, + 4.3575, + 5.8824, + 6.0429, 6.2888, - 6.5734, - 14.3254, - 14.3829 + 6.5733, + 14.2408, + 14.3424 ], [ NaN, @@ -545,22 +545,22 @@ -11.232, -0.4567, -0.3662, - -0.2415, - -0.2282, - 0.0252, - 0.0457, + -0.2417, + -0.2283, + 0.0253, + 0.0448, 0.273, 0.3393, - 1.1385, - 1.4594, + 1.1384, + 1.4611, 3.9569, - 4.1407, + 4.1406, 5.7416, - 5.8531, + 5.8529, 6.1126, - 6.3795, - 14.6655, - 14.6972 + 6.3794, + 14.624, + 14.6482 ], [ NaN, @@ -573,24 +573,24 @@ -75.3394, -11.1641, -11.1578, - -0.4647, - -0.3443, - -0.2015, + -0.4648, + -0.3445, + -0.2017, -0.1673, - 0.0227, - 0.0447, + 0.0225, + 0.0441, 0.2789, 0.3678, - 1.2049, - 1.5366, + 1.2048, + 1.5381, 3.6028, 3.8197, - 5.6958, - 5.7702, + 5.6957, + 5.77, 5.938, - 6.1859, - 14.9046, - 14.9998 + 6.1857, + 14.9088, + 14.9635 ], [ NaN, @@ -604,23 +604,23 @@ -11.096, -11.0896, -0.4687, - -0.3212, - -0.1674, + -0.3213, + -0.1675, -0.0884, - 0.0191, - 0.0479, - 0.2885, - 0.3978, + 0.0187, + 0.0475, + 0.2886, + 0.3979, 1.3079, - 1.6144, - 3.2452, - 3.4634, - 5.6974, - 5.7502, - 5.783, - 6.0107, - 15.0552, - 15.241 + 1.6158, + 3.2453, + 3.4633, + 5.6973, + 5.7499, + 5.7832, + 6.0105, + 15.117, + 15.2198 ], [ NaN, @@ -634,23 +634,23 @@ -11.0412, -11.0348, -0.4704, - -0.3012, - -0.1439, + -0.3014, + -0.144, -0.0098, - 0.0149, - 0.0553, - 0.302, + 0.0144, + 0.055, + 0.3021, 0.4301, - 1.4364, - 1.6848, + 1.4365, + 1.6861, 2.9446, - 3.1341, - 5.6527, + 3.134, + 5.6526, 5.7142, 5.7574, - 5.8741, - 15.1367, - 15.4053 + 5.8738, + 15.2749, + 15.3772 ], [ NaN, @@ -664,23 +664,23 @@ -11.0056, -10.9992, -0.4712, - -0.2878, - -0.1313, - 0.0115, + -0.288, + -0.1314, + 0.011, 0.035, - 0.0746, - 0.3145, + 0.0743, + 0.3146, 0.4596, - 1.5547, - 1.7404, - 2.7431, + 1.5549, + 1.7415, + 2.743, 2.8858, 5.5728, - 5.719, - 5.7522, - 5.8056, - 15.172, - 15.4972 + 5.7192, + 5.7523, + 5.8049, + 15.3854, + 15.4417 ], [ NaN, @@ -694,23 +694,23 @@ -10.9933, -10.9869, -0.4714, - -0.2831, - -0.1275, - 0.0102, - 0.0427, - 0.09, - 0.3197, + -0.2833, + -0.1276, + 0.0097, + 0.0426, + 0.0899, + 0.3198, 0.4726, - 1.6042, - 1.7658, + 1.6045, + 1.7667, 2.6714, 2.7876, 5.545, - 5.7097, - 5.7472, - 5.7972, - 15.1814, - 15.5263 + 5.71, + 5.7471, + 5.7965, + 15.4166, + 15.4603 ], [ NaN, @@ -724,23 +724,23 @@ -11.0278, -10.955, -0.4788, - -0.262, - -0.1622, + -0.2621, + -0.1624, -0.0059, - 0.0341, + 0.0336, 0.1265, - 0.3093, + 0.3095, 0.46, - 1.5907, - 1.7533, + 1.591, + 1.7542, 2.6284, - 2.8739, - 5.4067, - 5.4456, + 2.8738, + 5.4068, + 5.4455, 5.8617, - 5.9576, - 15.1033, - 15.7029 + 5.9573, + 15.2014, + 15.7677 ], [ NaN, @@ -755,22 +755,22 @@ -10.9254, -0.4842, -0.2224, - -0.2009, - -0.056, - 0.0813, - 0.1754, - 0.2994, + -0.2011, + -0.0562, + 0.0808, + 0.1755, + 0.2995, 0.4345, - 1.5647, - 1.7328, - 2.6063, - 3.0265, - 5.0539, - 5.2362, + 1.5649, + 1.734, + 2.6062, + 3.0264, + 5.0538, + 5.2361, 5.9935, - 6.0486, - 15.0621, - 16.0249 + 6.0484, + 15.1445, + 16.0851 ], [ NaN, @@ -783,24 +783,24 @@ -75.3459, -11.0924, -10.9026, - -0.4702, - -0.2534, + -0.4703, + -0.2536, -0.1208, - -0.0563, - 0.1458, - 0.2285, - 0.324, - 0.418, - 1.5504, - 1.7329, - 2.6409, - 3.1937, + -0.0566, + 0.1453, + 0.2287, + 0.3241, + 0.4178, + 1.5506, + 1.7342, + 2.6406, + 3.1935, 4.6696, 5.0973, - 5.9362, - 6.19, - 15.1635, - 16.3159 + 5.936, + 6.1898, + 15.2418, + 16.3457 ], [ NaN, @@ -813,24 +813,24 @@ -75.333, -11.111, -10.8881, - -0.4448, - -0.2543, + -0.4449, + -0.2545, -0.0747, - 0.0229, - 0.2061, - 0.2631, - 0.3767, - 0.4205, - 1.5532, - 1.7539, - 2.7073, - 3.3337, - 4.3711, + 0.0225, + 0.2057, + 0.2634, + 0.3768, + 0.4202, + 1.5535, + 1.7554, + 2.7069, + 3.3335, + 4.3712, 5.0135, - 5.8344, - 6.2906, - 15.341, - 16.4924 + 5.8342, + 6.2905, + 15.396, + 16.5101 ], [ NaN, @@ -843,24 +843,24 @@ -75.3262, -11.1173, -10.883, - -0.4319, - -0.2491, - -0.0592, - 0.0755, - 0.2312, - 0.2658, - 0.4046, - 0.4283, - 1.5579, - 1.7669, - 2.7434, - 3.3905, - 4.2539, - 4.986, - 5.7853, - 6.327, - 15.4298, - 16.5475 + -0.432, + -0.2493, + -0.0593, + 0.0751, + 0.2309, + 0.2661, + 0.4047, + 0.428, + 1.5581, + 1.7684, + 2.7429, + 3.3904, + 4.2541, + 4.9861, + 5.7851, + 6.3268, + 15.4765, + 16.5586 ], [ NaN, @@ -873,24 +873,24 @@ -75.3233, -11.1385, -10.8813, - -0.4291, - -0.2491, - -0.0624, - 0.0678, - 0.222, - 0.2339, + -0.4292, + -0.2494, + -0.0625, + 0.0674, + 0.2217, + 0.2341, 0.4024, - 0.4426, - 1.5304, - 1.7501, - 2.7957, - 3.4087, - 4.2346, - 5.0149, - 5.841, + 0.4424, + 1.5307, + 1.7516, + 2.7956, + 3.408, + 4.235, + 5.0148, + 5.8408, 6.3469, - 15.2766, - 16.6575 + 15.3688, + 16.5752 ], [ NaN, @@ -903,24 +903,24 @@ -75.3202, -11.1955, -10.881, - -0.4227, - -0.2501, - -0.0728, - 0.0428, - 0.169, - 0.1958, + -0.4228, + -0.2503, + -0.0729, + 0.0426, + 0.1691, + 0.1955, 0.3959, - 0.4689, - 1.4562, - 1.7018, - 2.9463, - 3.4314, - 4.2331, - 5.0985, - 5.9841, - 6.4045, - 14.9329, - 16.8553 + 0.4691, + 1.4565, + 1.7031, + 2.9467, + 3.4301, + 4.2336, + 5.0982, + 5.9838, + 6.4047, + 15.0292, + 16.6984 ], [ NaN, @@ -933,24 +933,24 @@ -75.3186, -11.2764, -10.8888, - -0.4182, - -0.2538, - -0.0959, + -0.4183, + -0.254, + -0.096, 0.0011, 0.1151, - 0.1566, - 0.3865, - 0.497, - 1.3555, - 1.6291, - 3.1127, - 3.4673, - 4.3513, - 5.2289, - 6.1701, - 6.4933, - 14.5099, - 16.988 + 0.1563, + 0.3864, + 0.4973, + 1.3557, + 1.6303, + 3.1124, + 3.4674, + 4.351, + 5.2284, + 6.1699, + 6.4938, + 14.5746, + 16.7889 ], [ NaN, @@ -963,24 +963,24 @@ -75.3189, -11.371, -10.9067, - -0.4204, - -0.2635, - -0.1424, + -0.4206, + -0.2637, + -0.1426, -0.0327, 0.0874, - 0.1141, - 0.3735, - 0.5278, - 1.25, - 1.5429, - 3.0543, - 3.7503, - 4.6083, - 5.395, - 6.3652, - 6.6046, - 14.033, - 16.9838 + 0.1137, + 0.3734, + 0.5282, + 1.2501, + 1.5441, + 3.0536, + 3.7515, + 4.6073, + 5.3945, + 6.3651, + 6.605, + 14.0546, + 16.7699 ], [ NaN, @@ -993,24 +993,24 @@ -75.3214, -11.4709, -10.9332, - -0.4295, - -0.2822, - -0.2015, + -0.4296, + -0.2825, + -0.2017, -0.0443, - 0.0749, - 0.0834, - 0.3555, - 0.5606, - 1.1556, - 1.4538, - 2.8755, - 4.2058, - 4.9665, - 5.5844, - 6.5497, + 0.0748, + 0.0831, + 0.3553, + 0.5611, + 1.1554, + 1.455, + 2.8753, + 4.2063, + 4.9659, + 5.5842, + 6.5496, 6.7281, - 13.501, - 16.8186 + 13.4864, + 16.6111 ], [ NaN, @@ -1024,23 +1024,23 @@ -11.5688, -10.9648, -0.4399, - -0.3097, - -0.2536, - -0.0412, - 0.0545, + -0.31, + -0.2537, + -0.0413, + 0.0541, 0.089, - 0.3317, - 0.5893, - 1.082, - 1.3703, - 2.6818, - 4.7276, - 5.3938, - 5.7836, - 6.7131, - 6.8535, - 12.9174, - 16.507 + 0.3315, + 0.5898, + 1.0817, + 1.3716, + 2.6819, + 4.727, + 5.3942, + 5.7838, + 6.713, + 6.8531, + 12.8848, + 16.3189 ], [ NaN, @@ -1054,23 +1054,23 @@ -11.6581, -10.9977, -0.4449, - -0.3413, - -0.2933, - -0.0281, - 0.0449, + -0.3416, + -0.2934, + -0.0282, + 0.0444, 0.1085, - 0.3032, - 0.6023, - 1.0357, - 1.2989, - 2.5043, - 5.2512, - 5.8601, - 5.981, + 0.3029, + 0.6027, + 1.0353, + 1.3003, + 2.5045, + 5.2496, + 5.8614, + 5.9816, 6.8498, - 6.9711, - 12.3072, - 16.0966 + 6.9703, + 12.2756, + 15.9326 ], [ NaN, @@ -1083,24 +1083,24 @@ -75.3337, -11.7334, -11.028, - -0.442, - -0.3707, + -0.4421, + -0.371, -0.3216, - -0.0087, - 0.0436, + -0.0086, + 0.0431, 0.1371, - 0.2731, - 0.5894, - 1.0176, - 1.2438, - 2.358, - 5.7132, - 6.1454, - 6.3433, - 6.9575, - 7.072, - 11.721, - 15.6576 + 0.2728, + 0.5898, + 1.0172, + 1.2454, + 2.3582, + 5.7118, + 6.1461, + 6.3444, + 6.9574, + 7.0712, + 11.7004, + 15.517 ], [ NaN, @@ -1114,23 +1114,23 @@ -11.7902, -11.0522, -0.4332, - -0.3936, + -0.3939, -0.3412, - 0.0121, - 0.0464, + 0.0122, + 0.0457, 0.171, - 0.246, - 0.5538, - 1.0184, - 1.2073, + 0.2457, + 0.5541, + 1.0179, + 1.209, 2.2511, - 6.0681, - 6.2854, - 6.7564, - 7.0352, - 7.1499, - 11.2276, - 15.2687 + 6.0674, + 6.2859, + 6.7569, + 7.0351, + 7.1494, + 11.2143, + 15.1476 ], [ NaN, @@ -1144,23 +1144,23 @@ -11.8256, -11.0677, -0.4234, - -0.4075, + -0.4077, -0.354, - 0.0277, - 0.0502, + 0.0278, + 0.0494, 0.203, - 0.2271, - 0.5134, - 1.0238, - 1.1883, + 0.2268, + 0.5137, + 1.0233, + 1.1901, 2.1868, - 6.2892, - 6.3769, + 6.289, + 6.377, 7.0341, 7.0838, - 7.2037, - 10.8969, - 15.0016 + 7.2033, + 10.8763, + 14.8938 ], [ NaN, @@ -1174,23 +1174,23 @@ -11.8376, -11.0731, -0.4194, - -0.4114, - -0.3589, - 0.0331, - 0.0522, - 0.2165, - 0.2213, - 0.4947, - 1.0261, - 1.1828, + -0.4117, + -0.359, + 0.0333, + 0.0513, + 0.2166, + 0.2209, + 0.495, + 1.0256, + 1.1847, 2.1655, - 6.3616, + 6.3617, 6.4115, - 7.0943, + 7.0944, 7.1303, 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4.4667, + 1.1055, + 1.2946, + 4.4249, + 4.4665, 6.3982, 6.5785, - 6.613, - 6.8946, - 13.6686, - 13.7419, + 6.6129, + 6.8944, + 13.5673, + 13.7126, NaN, NaN, -75.4833, @@ -6200,22 +6200,22 @@ -11.3696, -0.4223, -0.3895, - -0.3126, + -0.3127, -0.2913, - 0.032, - 0.057, + 0.0322, + 0.0559, 0.2618, 0.2862, - 1.1, - 1.3325, - 4.3763, - 4.4515, - 6.1253, - 6.3247, + 1.0997, + 1.3345, + 4.3762, + 4.4513, + 6.1254, + 6.3245, 6.4495, - 6.7502, - 13.9717, - 14.0495, + 6.75, + 13.8687, + 14.0169, NaN, NaN, -75.48, @@ -6228,22 +6228,22 @@ -11.305, -0.4425, -0.382, - -0.2807, + -0.2808, -0.2675, - 0.028, - 0.0504, + 0.0281, + 0.0494, 0.268, 0.3118, - 1.1066, - 1.3896, - 4.2299, - 4.3577, - 5.8823, - 6.0431, + 1.1064, + 1.3914, + 4.2298, + 4.3575, + 5.8824, + 6.0429, 6.2888, - 6.5734, - 14.3254, - 14.3829, + 6.5733, + 14.2408, + 14.3424, NaN, NaN, -75.4764, @@ -6256,22 +6256,22 @@ -11.232, -0.4567, -0.3662, - -0.2415, - -0.2282, - 0.0252, - 0.0457, + -0.2417, + -0.2283, + 0.0253, + 0.0448, 0.273, 0.3393, - 1.1385, - 1.4594, + 1.1384, + 1.4611, 3.9569, - 4.1407, + 4.1406, 5.7416, - 5.8531, + 5.8529, 6.1126, - 6.3795, - 14.6655, - 14.6972, + 6.3794, + 14.624, + 14.6482, NaN, NaN, -75.4729, @@ -6282,24 +6282,24 @@ -75.3394, -11.1641, -11.1578, - -0.4647, - -0.3443, - -0.2015, + -0.4648, + -0.3445, + -0.2017, -0.1673, - 0.0227, - 0.0447, + 0.0225, + 0.0441, 0.2789, 0.3678, - 1.2049, - 1.5366, + 1.2048, + 1.5381, 3.6028, 3.8197, - 5.6958, - 5.7702, + 5.6957, + 5.77, 5.938, - 6.1859, - 14.9046, - 14.9998, + 6.1857, + 14.9088, + 14.9635, NaN, NaN, -75.4702, @@ -6311,23 +6311,23 @@ -11.096, -11.0896, -0.4687, - -0.3212, - -0.1674, + -0.3213, + -0.1675, -0.0884, - 0.0191, - 0.0479, - 0.2885, - 0.3978, + 0.0187, + 0.0475, + 0.2886, + 0.3979, 1.3079, - 1.6144, - 3.2452, - 3.4634, - 5.6974, - 5.7502, - 5.783, - 6.0107, - 15.0552, - 15.241, + 1.6158, + 3.2453, + 3.4633, + 5.6973, + 5.7499, + 5.7832, + 6.0105, + 15.117, + 15.2198, NaN, NaN, -75.4684, @@ -6339,23 +6339,23 @@ -11.0412, -11.0348, -0.4704, - -0.3012, - -0.1439, + -0.3014, + -0.144, -0.0098, - 0.0149, - 0.0553, - 0.302, + 0.0144, + 0.055, + 0.3021, 0.4301, - 1.4364, - 1.6848, + 1.4365, + 1.6861, 2.9446, - 3.1341, - 5.6527, + 3.134, + 5.6526, 5.7142, 5.7574, - 5.8741, - 15.1367, - 15.4053, + 5.8738, + 15.2749, + 15.3772, NaN, NaN, -75.4675, @@ -6367,23 +6367,23 @@ -11.0056, -10.9992, -0.4712, - -0.2878, - -0.1313, - 0.0115, + -0.288, + -0.1314, + 0.011, 0.035, - 0.0746, - 0.3145, + 0.0743, + 0.3146, 0.4596, - 1.5547, - 1.7404, - 2.7431, + 1.5549, + 1.7415, + 2.743, 2.8858, 5.5728, - 5.719, - 5.7522, - 5.8056, - 15.172, - 15.4972, + 5.7192, + 5.7523, + 5.8049, + 15.3854, + 15.4417, NaN, NaN, -75.4672, @@ -6395,23 +6395,23 @@ -10.9933, -10.9869, -0.4714, - -0.2831, - -0.1275, - 0.0102, - 0.0427, - 0.09, - 0.3197, + -0.2833, + -0.1276, + 0.0097, + 0.0426, + 0.0899, + 0.3198, 0.4726, - 1.6042, - 1.7658, + 1.6045, + 1.7667, 2.6714, 2.7876, 5.545, - 5.7097, - 5.7472, - 5.7972, - 15.1814, - 15.5263, + 5.71, + 5.7471, + 5.7965, + 15.4166, + 15.4603, NaN, NaN, -75.4717, @@ -6423,23 +6423,23 @@ -11.0278, -10.955, -0.4788, - -0.262, - -0.1622, + -0.2621, + -0.1624, -0.0059, - 0.0341, + 0.0336, 0.1265, - 0.3093, + 0.3095, 0.46, - 1.5907, - 1.7533, + 1.591, + 1.7542, 2.6284, - 2.8739, - 5.4067, - 5.4456, + 2.8738, + 5.4068, + 5.4455, 5.8617, - 5.9576, - 15.1033, - 15.7029, + 5.9573, + 15.2014, + 15.7677, NaN, NaN, -75.4773, @@ -6452,22 +6452,22 @@ -10.9254, -0.4842, -0.2224, - -0.2009, - -0.056, - 0.0813, - 0.1754, - 0.2994, + -0.2011, + -0.0562, + 0.0808, + 0.1755, + 0.2995, 0.4345, - 1.5647, - 1.7328, - 2.6063, - 3.0265, - 5.0539, - 5.2362, + 1.5649, + 1.734, + 2.6062, + 3.0264, + 5.0538, + 5.2361, 5.9935, - 6.0486, - 15.0621, - 16.0249, + 6.0484, + 15.1445, + 16.0851, NaN, NaN, -75.472, @@ -6478,24 +6478,24 @@ -75.3459, -11.0924, -10.9026, - -0.4702, - -0.2534, + -0.4703, + -0.2536, -0.1208, - -0.0563, - 0.1458, - 0.2285, - 0.324, - 0.418, - 1.5504, - 1.7329, - 2.6409, - 3.1937, + -0.0566, + 0.1453, + 0.2287, + 0.3241, + 0.4178, + 1.5506, + 1.7342, + 2.6406, + 3.1935, 4.6696, 5.0973, - 5.9362, - 6.19, - 15.1635, - 16.3159, + 5.936, + 6.1898, + 15.2418, + 16.3457, NaN, NaN, -75.4576, @@ -6506,24 +6506,24 @@ -75.333, -11.111, -10.8881, - -0.4448, - -0.2543, + -0.4449, + -0.2545, -0.0747, - 0.0229, - 0.2061, - 0.2631, - 0.3767, - 0.4205, - 1.5532, - 1.7539, - 2.7073, - 3.3337, - 4.3711, + 0.0225, + 0.2057, + 0.2634, + 0.3768, + 0.4202, + 1.5535, + 1.7554, + 2.7069, + 3.3335, + 4.3712, 5.0135, - 5.8344, - 6.2906, - 15.341, - 16.4924, + 5.8342, + 6.2905, + 15.396, + 16.5101, NaN, NaN, -75.4499, @@ -6534,24 +6534,24 @@ -75.3262, -11.1173, -10.883, - -0.4319, - -0.2491, - -0.0592, - 0.0755, - 0.2312, - 0.2658, - 0.4046, - 0.4283, - 1.5579, - 1.7669, - 2.7434, - 3.3905, - 4.2539, - 4.986, - 5.7853, - 6.327, - 15.4298, - 16.5475, + -0.432, + -0.2493, + -0.0593, + 0.0751, + 0.2309, + 0.2661, + 0.4047, + 0.428, + 1.5581, + 1.7684, + 2.7429, + 3.3904, + 4.2541, + 4.9861, + 5.7851, + 6.3268, + 15.4765, + 16.5586, NaN, NaN, -75.4515, @@ -6562,24 +6562,24 @@ -75.3233, -11.1385, -10.8813, - -0.4291, - -0.2491, - -0.0624, - 0.0678, - 0.222, - 0.2339, + -0.4292, + -0.2494, + -0.0625, + 0.0674, + 0.2217, + 0.2341, 0.4024, - 0.4426, - 1.5304, - 1.7501, - 2.7957, - 3.4087, - 4.2346, - 5.0149, - 5.841, + 0.4424, + 1.5307, + 1.7516, + 2.7956, + 3.408, + 4.235, + 5.0148, + 5.8408, 6.3469, - 15.2766, - 16.6575, + 15.3688, + 16.5752, NaN, NaN, -75.4561, @@ -6590,24 +6590,24 @@ -75.3202, -11.1955, -10.881, - -0.4227, - -0.2501, - -0.0728, - 0.0428, - 0.169, - 0.1958, + -0.4228, + -0.2503, + -0.0729, + 0.0426, + 0.1691, + 0.1955, 0.3959, - 0.4689, - 1.4562, - 1.7018, - 2.9463, - 3.4314, - 4.2331, - 5.0985, - 5.9841, - 6.4045, - 14.9329, - 16.8553, + 0.4691, + 1.4565, + 1.7031, + 2.9467, + 3.4301, + 4.2336, + 5.0982, + 5.9838, + 6.4047, + 15.0292, + 16.6984, NaN, NaN, -75.4621, @@ -6618,24 +6618,24 @@ -75.3186, -11.2764, -10.8888, - -0.4182, - -0.2538, - -0.0959, + -0.4183, + -0.254, + -0.096, 0.0011, 0.1151, - 0.1566, - 0.3865, - 0.497, - 1.3555, - 1.6291, - 3.1127, - 3.4673, - 4.3513, - 5.2289, - 6.1701, - 6.4933, - 14.5099, - 16.988, + 0.1563, + 0.3864, + 0.4973, + 1.3557, + 1.6303, + 3.1124, + 3.4674, + 4.351, + 5.2284, + 6.1699, + 6.4938, + 14.5746, + 16.7889, NaN, NaN, -75.4677, @@ -6646,24 +6646,24 @@ -75.3189, -11.371, -10.9067, - -0.4204, - -0.2635, - -0.1424, + -0.4206, + -0.2637, + -0.1426, -0.0327, 0.0874, - 0.1141, - 0.3735, - 0.5278, - 1.25, - 1.5429, - 3.0543, - 3.7503, - 4.6083, - 5.395, - 6.3652, - 6.6046, - 14.033, - 16.9838, + 0.1137, + 0.3734, + 0.5282, + 1.2501, + 1.5441, + 3.0536, + 3.7515, + 4.6073, + 5.3945, + 6.3651, + 6.605, + 14.0546, + 16.7699, NaN, NaN, -75.471, @@ -6674,24 +6674,24 @@ -75.3214, -11.4709, -10.9332, - -0.4295, - -0.2822, - -0.2015, + -0.4296, + -0.2825, + -0.2017, -0.0443, - 0.0749, - 0.0834, - 0.3555, - 0.5606, - 1.1556, - 1.4538, - 2.8755, - 4.2058, - 4.9665, - 5.5844, - 6.5497, + 0.0748, + 0.0831, + 0.3553, + 0.5611, + 1.1554, + 1.455, + 2.8753, + 4.2063, + 4.9659, + 5.5842, + 6.5496, 6.7281, - 13.501, - 16.8186, + 13.4864, + 16.6111, NaN, NaN, -75.4714, @@ -6703,23 +6703,23 @@ -11.5688, -10.9648, -0.4399, - -0.3097, - -0.2536, - -0.0412, - 0.0545, + -0.31, + -0.2537, + -0.0413, + 0.0541, 0.089, - 0.3317, - 0.5893, - 1.082, - 1.3703, - 2.6818, - 4.7276, - 5.3938, - 5.7836, - 6.7131, - 6.8535, - 12.9174, - 16.507, + 0.3315, + 0.5898, + 1.0817, + 1.3716, + 2.6819, + 4.727, + 5.3942, + 5.7838, + 6.713, + 6.8531, + 12.8848, + 16.3189, NaN, NaN, -75.4694, @@ -6731,23 +6731,23 @@ -11.6581, -10.9977, -0.4449, - -0.3413, - -0.2933, - -0.0281, - 0.0449, + -0.3416, + -0.2934, + -0.0282, + 0.0444, 0.1085, - 0.3032, - 0.6023, - 1.0357, - 1.2989, - 2.5043, - 5.2512, - 5.8601, - 5.981, + 0.3029, + 0.6027, + 1.0353, + 1.3003, + 2.5045, + 5.2496, + 5.8614, + 5.9816, 6.8498, - 6.9711, - 12.3072, - 16.0966, + 6.9703, + 12.2756, + 15.9326, NaN, NaN, -75.4661, @@ -6758,24 +6758,24 @@ -75.3337, -11.7334, -11.028, - -0.442, - -0.3707, + -0.4421, + -0.371, -0.3216, - -0.0087, - 0.0436, + -0.0086, + 0.0431, 0.1371, - 0.2731, - 0.5894, - 1.0176, - 1.2438, - 2.358, - 5.7132, - 6.1454, - 6.3433, - 6.9575, - 7.072, - 11.721, - 15.6576, + 0.2728, + 0.5898, + 1.0172, + 1.2454, + 2.3582, + 5.7118, + 6.1461, + 6.3444, + 6.9574, + 7.0712, + 11.7004, + 15.517, NaN, NaN, -75.4626, @@ -6787,23 +6787,23 @@ -11.7902, -11.0522, -0.4332, - -0.3936, + -0.3939, -0.3412, - 0.0121, - 0.0464, + 0.0122, + 0.0457, 0.171, - 0.246, - 0.5538, - 1.0184, - 1.2073, + 0.2457, + 0.5541, + 1.0179, + 1.209, 2.2511, - 6.0681, - 6.2854, - 6.7564, - 7.0352, - 7.1499, - 11.2276, - 15.2687, + 6.0674, + 6.2859, + 6.7569, + 7.0351, + 7.1494, + 11.2143, + 15.1476, NaN, NaN, -75.4601, @@ -6815,23 +6815,23 @@ -11.8256, -11.0677, -0.4234, - -0.4075, + -0.4077, -0.354, - 0.0277, - 0.0502, + 0.0278, + 0.0494, 0.203, - 0.2271, - 0.5134, - 1.0238, - 1.1883, + 0.2268, + 0.5137, + 1.0233, + 1.1901, 2.1868, - 6.2892, - 6.3769, + 6.289, + 6.377, 7.0341, 7.0838, - 7.2037, - 10.8969, - 15.0016, + 7.2033, + 10.8763, + 14.8938, NaN, NaN, -75.4591, @@ -6843,23 +6843,23 @@ -11.8376, -11.0731, -0.4194, - -0.4114, - -0.3589, - 0.0331, - 0.0522, - 0.2165, - 0.2213, - 0.4947, - 1.0261, - 1.1828, + -0.4117, + -0.359, + 0.0333, + 0.0513, + 0.2166, + 0.2209, + 0.495, + 1.0256, + 1.1847, 2.1655, - 6.3616, + 6.3617, 6.4115, - 7.0943, + 7.0944, 7.1303, - 7.2303, - 10.7802, - 14.9066, + 7.2298, + 10.7361, + 14.8032, NaN, NaN, -75.4498, @@ -6870,24 +6870,24 @@ -75.3236, -11.8253, -11.0867, - -0.4071, - -0.3993, + -0.407, + -0.3996, -0.3759, - 0.0404, - 0.0599, - 0.241, - 0.2459, - 0.426, - 1.0415, - 1.1967, - 2.2664, - 6.3841, + 0.0406, + 0.0591, + 0.2411, + 0.2455, + 0.4262, + 1.0411, + 1.1987, + 2.2663, + 6.3842, 6.433, - 6.9237, - 7.1265, - 7.2268, - 10.9374, - 14.8688, + 6.9236, + 7.1266, + 7.2263, + 10.8967, + 14.7622, NaN, NaN, -75.4506, @@ -6899,23 +6899,23 @@ -11.7892, -11.1264, -0.4143, - -0.3797, - -0.3722, - 0.0553, - 0.0755, - 0.2526, - 0.2918, - 0.2986, - 1.0771, - 1.2294, - 2.5507, + -0.3796, + -0.3725, + 0.0555, + 0.0747, + 0.2528, + 0.2919, + 0.2981, + 1.0766, + 1.2316, + 2.5506, 6.4425, - 6.4706, - 6.4936, - 7.1095, - 7.2125, - 11.3546, - 14.7467, + 6.4709, + 6.4933, + 7.1096, + 7.212, + 11.3121, + 14.6481, NaN, NaN, -75.4617, @@ -6928,22 +6928,22 @@ -11.1896, -0.4459, -0.357, - -0.3502, - 0.044, - 0.0627, - 0.0874, + -0.3504, + 0.0442, + 0.063, + 0.0863, 0.3237, - 0.3302, - 1.1093, - 1.2595, - 2.9748, - 5.905, + 0.3298, + 1.1089, + 1.2618, + 2.9747, + 5.9049, 6.5166, - 6.557, - 7.0689, - 7.1774, - 11.9046, - 14.5266, + 6.5569, + 7.069, + 7.177, + 11.8534, + 14.4439, NaN, NaN, -75.4761, @@ -6955,23 +6955,23 @@ -11.6552, -11.2716, -0.4503, - -0.3503, - -0.3441, - -0.1358, - 0.0567, - 0.0806, + -0.3502, + -0.3443, + -0.1357, + 0.0569, + 0.0795, 0.3106, - 0.3167, - 1.1222, - 1.2715, - 3.4746, + 0.3163, + 1.1217, + 1.2739, + 3.4745, 5.3542, 6.5898, 6.62, - 7.0024, - 7.1209, - 12.4632, - 14.2132, + 7.0025, + 7.1205, + 12.4034, + 14.144, NaN, NaN, -75.4854, @@ -6982,24 +6982,24 @@ -75.3003, -11.565, -11.3663, - -0.4248, - -0.3544, - -0.3487, + -0.4249, + -0.3543, + -0.3489, -0.2667, - 0.0467, - 0.0724, + 0.0469, + 0.0712, 0.2686, - 0.273, - 1.119, - 1.2684, - 3.977, + 0.2727, + 1.1185, + 1.2707, + 3.9769, 4.8774, 6.6535, 6.6673, - 6.9267, - 7.0616, - 12.9675, - 13.8346, + 6.9268, + 7.0611, + 12.9059, + 13.77, NaN, NaN, -75.4879, @@ -7012,22 +7012,22 @@ -11.4633, -0.3921, -0.3575, - -0.3517, + -0.3519, -0.3322, - 0.0431, - 0.0703, + 0.0434, + 0.069, 0.2449, - 0.2478, - 1.1151, - 1.2647, - 4.4291, - 4.4483, + 0.2477, + 1.1147, + 1.267, + 4.429, + 4.4481, 6.6856, 6.6866, - 6.8865, - 7.0345, - 13.3945, - 13.4423, + 6.8866, + 7.034, + 13.3501, + 13.3635, NaN, NaN, -75.4875, @@ -7039,23 +7039,23 @@ -11.461, -11.4546, -0.3933, - -0.3653, + -0.3654, -0.3524, -0.3227, - 0.0417, - 0.0689, - 0.2469, - 0.2515, - 1.1195, - 1.2631, + 0.042, + 0.0676, + 0.247, + 0.2514, + 1.1191, + 1.2654, 4.4306, - 4.4544, + 4.4542, 6.6244, - 6.6644, + 6.6645, 6.8508, - 6.9832, - 13.449, - 13.5077, + 6.9828, + 13.3748, + 13.4497, NaN, NaN, -75.4862, @@ -7068,22 +7068,22 @@ -11.4291, -0.397, -0.3816, - -0.3453, + -0.3454, -0.3079, - 0.0376, - 0.0652, + 0.0378, + 0.0641, 0.2518, - 0.263, - 1.1305, - 1.2627, - 4.4285, - 4.4671, + 0.2629, + 1.1301, + 1.2648, + 4.4284, + 4.4668, 6.4589, 6.5952, - 6.7239, + 6.7236, 6.8632, - 13.6081, - 13.6888, + 13.5155, + 13.6382, NaN, NaN, -75.4842, @@ -7095,23 +7095,23 @@ -11.3948, -11.3884, -0.4048, - -0.3911, - -0.338, + -0.391, + -0.3381, -0.2879, - 0.0306, - 0.0615, + 0.0308, + 0.0606, 0.2577, - 0.2813, - 1.1422, - 1.2749, - 4.4021, - 4.4689, - 6.2315, - 6.4803, - 6.5, - 6.7211, - 13.8528, - 13.9547, + 0.2812, + 1.142, + 1.2766, + 4.4019, + 4.4686, + 6.2316, + 6.4802, + 6.4997, + 6.7213, + 13.7582, + 13.8994, NaN, NaN, -75.4816, @@ -7122,24 +7122,24 @@ -75.3278, -11.3416, -11.3352, - -0.4109, - -0.3933, - -0.3323, + -0.4108, + -0.3932, + -0.3324, -0.2588, - 0.0193, - 0.0617, + 0.0194, + 0.061, 0.2629, - 0.3042, + 0.3041, 1.1524, - 1.3088, - 4.3194, - 4.432, - 6.0058, - 6.2416, - 6.3278, - 6.5484, - 14.1543, - 14.2706, + 1.3101, + 4.3191, + 4.4316, + 6.0061, + 6.2413, + 6.3277, + 6.5486, + 14.0771, + 14.2022, NaN, NaN, -75.4787, @@ -7150,24 +7150,24 @@ -75.3329, -11.2795, -11.2731, - -0.4078, + -0.4077, -0.3907, -0.3233, - -0.2231, + -0.2232, 0.0031, - 0.068, + 0.0675, 0.2661, - 0.3304, - 1.1679, - 1.3634, - 4.1544, - 4.3263, - 5.8402, - 6.0191, + 0.3303, + 1.168, + 1.3642, + 4.1541, + 4.3258, + 5.8404, + 6.0189, 6.1407, - 6.3402, - 14.4859, - 14.6066, + 6.3404, + 14.4427, + 14.5219, NaN, NaN, -75.4759, @@ -7178,24 +7178,24 @@ -75.3379, -11.2128, -11.2064, - -0.4026, - -0.3732, + -0.4025, + -0.3731, -0.3056, - -0.1895, - -0.0156, - 0.0795, + -0.1896, + -0.0155, + 0.0792, 0.2672, - 0.3608, - 1.1979, - 1.4334, - 3.9177, - 4.1431, - 5.7433, - 5.8291, - 5.965, - 6.1079, - 14.8298, - 14.9457, + 0.3607, + 1.198, + 1.4339, + 3.9175, + 4.1426, + 5.7434, + 5.8289, + 5.9651, + 6.1083, + 14.8232, + 14.853, NaN, NaN, -75.4736, @@ -7207,23 +7207,23 @@ -11.1462, -11.1398, -0.3996, - -0.337, + -0.3367, -0.2767, - -0.169, + -0.1691, -0.0318, - 0.0935, + 0.0933, 0.2659, - 0.3994, + 0.3993, 1.2482, - 1.5145, + 1.5147, 3.6532, - 3.9086, - 5.5763, - 5.6469, - 5.877, - 5.9211, - 15.1779, - 15.2853, + 3.9082, + 5.5762, + 5.6467, + 5.8771, + 5.9215, + 15.1605, + 15.2347, NaN, NaN, -75.472, @@ -7235,23 +7235,23 @@ -11.084, -11.0777, -0.3948, - -0.2955, - -0.2355, - -0.1685, + -0.295, + -0.2356, + -0.1687, -0.0409, - 0.1075, - 0.2608, + 0.1074, + 0.2609, 0.45, - 1.3203, - 1.6029, + 1.3202, + 1.6028, 3.4055, - 3.6624, - 5.2904, + 3.6621, + 5.2903, 5.402, - 5.8498, - 5.8846, - 15.5266, - 15.6307, + 5.85, + 5.8847, + 15.4885, + 15.6246, NaN, NaN, -75.4713, @@ -7263,23 +7263,23 @@ -11.0304, -11.024, -0.3868, - -0.2611, - -0.1938, - -0.181, + -0.2604, + -0.1939, + -0.1812, -0.0369, - 0.1202, + 0.1201, 0.2506, 0.5109, - 1.4099, - 1.6948, - 3.2052, - 3.4351, + 1.4098, + 1.6945, + 3.2053, + 3.4349, 4.9861, - 5.0921, - 5.8672, + 5.0922, + 5.8674, 5.8962, - 15.8714, - 15.9816, + 15.816, + 16.0003, NaN, NaN, -75.4734, @@ -7291,23 +7291,23 @@ -10.988, -10.9817, -0.3755, - -0.2365, - -0.2092, - -0.1653, + -0.2358, + -0.2094, + -0.1654, -0.0069, - 0.1311, - 0.2343, + 0.131, + 0.2344, 0.5734, 1.5031, - 1.7862, - 3.0723, + 1.7855, + 3.0725, 3.2479, 4.6864, - 4.7773, - 5.8939, - 5.918, - 16.2008, - 16.3196, + 4.7774, + 5.894, + 5.9179, + 16.126, + 16.3455, NaN, NaN, -75.478, @@ -7320,22 +7320,22 @@ -10.9522, -0.3611, -0.2377, - -0.2167, - -0.167, - 0.043, - 0.1402, - 0.2115, + -0.2161, + -0.1671, + 0.0431, + 0.1401, + 0.2116, 0.6267, - 1.5781, - 1.8696, - 3.017, - 3.1192, + 1.5783, + 1.8684, + 3.0171, + 3.1193, 4.4174, - 4.4927, + 4.4929, 5.9168, - 5.9388, - 16.489, - 16.609, + 5.9387, + 16.3855, + 16.6358, NaN, NaN, -75.4819, @@ -7347,23 +7347,23 @@ -10.9419, -10.9356, -0.3454, - -0.2594, - -0.2062, - -0.177, - 0.0919, + -0.2595, + -0.2055, + -0.1772, + 0.0921, 0.1463, - 0.1825, + 0.1826, 0.6613, - 1.619, - 1.928, - 3.0206, - 3.064, - 4.2162, - 4.2823, + 1.6194, + 1.9268, + 3.0205, + 3.0643, + 4.2163, + 4.2825, 5.9312, - 5.9529, - 16.6965, - 16.8055, + 5.9528, + 16.5553, + 16.8376, NaN, NaN, -75.4843, @@ -7376,22 +7376,22 @@ -10.9305, -0.337, -0.2695, - -0.1979, - -0.1853, - 0.1241, + -0.1973, + -0.1856, + 0.1242, 0.1482, - 0.1566, + 0.1567, 0.6723, - 1.6281, - 1.9468, - 3.018, - 3.0677, - 4.1376, + 1.6286, + 1.9457, + 3.0179, + 3.068, + 4.1378, 4.2097, 5.9355, - 5.9576, - 16.7785, - 16.8725, + 5.9574, + 16.6044, + 16.9144, NaN, NaN, -75.4796, @@ -7402,24 +7402,24 @@ -75.3662, -10.9374, -10.931, - -0.3235, - -0.3193, - -0.1812, - -0.1183, - 0.1341, + -0.3236, + -0.3191, + -0.181, + -0.1184, + 0.1342, 0.1462, - 0.1585, - 0.6794, - 1.6374, - 1.9545, + 0.1586, + 0.6793, + 1.6379, + 1.9534, 3.0332, - 3.0815, - 3.9482, - 4.406, - 5.8935, + 3.0817, + 3.9483, + 4.4061, + 5.8934, 5.9235, - 16.7672, - 16.9117, + 16.6348, + 16.9055, NaN, NaN, -75.4691, @@ -7431,23 +7431,23 @@ -10.9389, -10.9325, -0.3839, - -0.2798, - -0.1399, - -0.0189, + -0.2796, + -0.1398, + -0.019, 0.1405, - 0.1531, - 0.1636, + 0.1532, + 0.1637, 0.6949, - 1.6592, - 1.9724, + 1.6596, + 1.9714, 3.0774, - 3.1203, - 3.7402, - 4.6299, - 5.7811, - 5.8227, - 16.7163, - 17.0324, + 3.1204, + 3.7403, + 4.6301, + 5.7808, + 5.8228, + 16.6356, + 16.9615, NaN, NaN, -75.4682, @@ -7458,24 +7458,24 @@ -75.3436, -10.9411, -10.9347, - -0.4365, - -0.2269, + -0.4366, + -0.2267, -0.088, - 0.0672, - 0.1295, - 0.1457, + 0.0671, + 0.1296, + 0.1459, 0.1861, 0.7065, - 1.6792, - 1.9887, - 3.1447, - 3.1784, - 3.5492, - 4.8363, - 5.6224, - 5.6711, - 16.6166, - 17.2106, + 1.6797, + 1.9877, + 3.1445, + 3.1785, + 3.5494, + 4.8365, + 5.622, + 5.6715, + 16.6207, + 17.0449, NaN, NaN, -75.474, @@ -7487,23 +7487,23 @@ -10.9438, -10.9374, -0.4845, - -0.1792, - -0.0412, - 0.1081, - 0.1232, - 0.1267, + -0.179, + -0.0411, + 0.1083, + 0.1231, + 0.1266, 0.202, - 0.7039, - 1.6859, - 1.9932, - 3.2202, + 0.7038, + 1.6863, + 1.9924, + 3.2199, 3.2495, - 3.3858, - 5.0097, - 5.4456, - 5.4979, - 16.4919, - 17.3911, + 3.3861, + 5.0098, + 5.4449, + 5.4985, + 16.5995, + 17.1226, NaN, NaN, -75.4831, @@ -7514,24 +7514,24 @@ -75.3439, -10.9463, -10.9399, - -0.5278, - -0.1484, - -0.0088, - 0.0876, + -0.5279, + -0.1482, + -0.0086, + 0.0878, 0.0977, - 0.1425, - 0.2096, + 0.1423, + 0.2097, 0.6873, - 1.6777, - 1.9852, - 3.2237, - 3.3038, + 1.6781, + 1.9845, + 3.224, + 3.3034, 3.346, - 5.1375, - 5.2818, - 5.338, - 16.3702, - 17.535, + 5.1377, + 5.2811, + 5.3386, + 16.575, + 17.1805, NaN, NaN, -75.4914, @@ -7542,24 +7542,24 @@ -75.3513, -10.9481, -10.9417, - -0.5598, - -0.136, - 0.0087, - 0.0651, - 0.081, - 0.1387, + -0.5599, + -0.1359, + 0.0091, + 0.0654, + 0.0808, + 0.1385, 0.212, 0.6678, - 1.6641, - 1.9729, - 3.144, - 3.3519, - 3.4082, - 5.1522, - 5.2206, - 5.2298, - 16.2816, - 17.6234, + 1.6645, + 1.9723, + 3.1444, + 3.3518, + 3.4077, + 5.1518, + 5.2213, + 5.2296, + 16.5524, + 17.2167, NaN, NaN, -75.4947, @@ -7570,28 +7570,28 @@ -75.3549, -10.9487, -10.9423, - -0.5718, - -0.1338, - 0.0146, - 0.0549, - 0.0759, - 0.1345, + -0.5719, + -0.1337, + 0.0151, + 0.0551, + 0.0756, + 0.1343, 0.212, 0.6592, - 1.6577, - 1.9671, - 3.1139, + 1.658, + 1.9666, + 3.1144, 3.3713, - 3.4338, - 5.1102, - 5.1831, + 3.4331, + 5.11, + 5.1833, 5.2499, - 16.2499, - 17.6519 + 16.5379, + 17.2349 ] ] }, - "reference": 7.2303, + "reference": 7.2298, "__ase_objtype__": "bandstructure" } }, @@ -7647,5 +7647,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansHamCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json index f5c10f014..04d405ea4 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-pdos-projwfc.json @@ -474874,5 +474874,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json index 44aaec4f0..871b7ffa2 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-bands.json @@ -13860,5 +13860,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-pw2wan.json index c5f7aa24d..a6bb946b2 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-pw2wan.json @@ -116,5 +116,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann.json index fba424c4b..3eaf44c14 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann.json @@ -4476,5 +4476,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann_preproc.json index 88a369765..6ce294654 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_1-wann_preproc.json @@ -385,5 +385,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-pw2wan.json index 4f4642b51..755391cfb 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-pw2wan.json @@ -116,5 +116,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann.json index 6b1dccff9..ca5ab6408 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann.json @@ -6408,5 +6408,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann_preproc.json index f3895fa4e..4fa6f6e03 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_2-wann_preproc.json @@ -381,5 +381,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-pw2wan.json index c21a18ec9..e3d3968e6 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-pw2wan.json @@ -116,5 +116,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann.json index d7dccca3c..2b0dbda8a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann.json @@ -4395,9 +4395,9 @@ -7.6723687, -7.6729001, -7.6727156, - -7.6732335, + -7.6732336, -7.6730672, - -7.6735689, + -7.673569, -7.6734223, -7.6739052, -7.6737796, @@ -4420,7 +4420,7 @@ -7.6768754, -7.6767765, -7.6771807, - -7.6770565, + -7.6770566, -7.6774734, -7.6773245, -7.6777521, @@ -4450,7 +4450,7 @@ -7.6796279, -7.6792853, -7.6796398, - -7.6792961 + -7.6792962 ] ] }, @@ -4476,5 +4476,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann_preproc.json index 34baaa2e9..dc605b37d 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_3-wann_preproc.json @@ -385,5 +385,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-pw2wan.json index c84a2b5de..d66a950ba 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-pw2wan.json @@ -116,5 +116,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann.json index f3d0887b0..c9985fc2e 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann.json @@ -1910,102 +1910,102 @@ "centers": [ [ -0.000154, - 1.875573, - 2.62569 + 1.875661, + 2.6257 ], [ - -0.000164, - 1.875064, - 2.588726 + -0.000165, + 1.875057, + 2.588738 ], [ -0.000163, - 1.878437, - 2.58918 + 1.878298, + 2.589115 ], [ - -8.4e-05, - 1.857288, - 2.605579 + -9.8e-05, + 1.857339, + 2.605634 ], [ - -0.000253, - 1.894375, - 2.605974 + -0.000236, + 1.894382, + 2.605962 ], [ 1.624879, - 0.938533, - 0.022816 + 0.938445, + 0.022825 ], [ - 1.624889, - 0.939042, - -0.014148 + 1.62489, + 0.939049, + -0.014136 ], [ 1.624888, - 0.935669, - -0.013695 + 0.935808, + -0.013759 ], [ - 1.624809, - 0.956818, - 0.002705 + 1.624823, + 0.956767, + 0.00276 ], [ - 1.624978, - 0.919731, - 0.003099 + 1.624961, + 0.919724, + 0.003088 ], [ - -0.0004, - 1.872974, + -0.000353, + 1.872973, 0.669812 ], [ - 0.001505, - 1.830643, - 0.579028 + 0.001168, + 1.830637, + 0.579027 ], [ - -0.001463, - 1.926579, + -0.001194, + 1.926588, 0.57929 ], [ - 1.625125, - 0.941131, + 1.625078, + 0.941133, 3.27269 ], [ - 1.62322, - 0.983463, + 1.623557, + 0.983469, 3.181903 ], [ - 1.626188, - 0.887527, + 1.625919, + 0.887518, 3.182166 ] ], "spreads": [ - 0.41986003, - 0.39088467, - 0.39038292, - 0.39608784, - 0.39535245, - 0.41986203, - 0.39088565, - 0.39038389, - 0.39608773, - 0.39535233, - 1.06405449, - 0.98522357, - 0.9852956, - 1.06405735, - 0.98522503, - 0.98529706 + 0.41988411, + 0.39086918, + 0.39044846, + 0.39599857, + 0.39536791, + 0.4198861, + 0.39087016, + 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann_preproc.json index b2e79a6c0..580e3f68b 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_4-wann_preproc.json @@ -375,5 +375,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-pw2wan.json index 91550ee4f..065315177 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-pw2wan.json @@ -116,5 +116,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json index 21f9a7aff..7b23d02dd 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann.json @@ -1894,23 +1894,23 @@ }, "results": { "job done": true, - "convergence": false, + "convergence": true, "Im/Re ratio": [], "centers": [ [ - 1.625138, - 2.388084, - 2.367516 + 0.038808, + 1.66582, + 0.880275 ], [ - 1.623277, - -0.107209, - 0.051997 + 1.588361, + 1.292181, + 3.486673 ] ], "spreads": [ - 7.20119182, - 6.9902793 + 7.95652052, + 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16.12346, + 16.8396, + 16.119894, + 16.842232, + 16.116696, + 16.84457, + 16.113896, + 16.846617, + 16.111522, + 16.848376, + 16.109594, + 16.849847, + 16.108133, + 16.851027, + 16.107151, + 16.851914 ] ] }, @@ -4455,5 +4455,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann_preproc.json index 1fd9b1ec6..70cb046e2 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-block_5-wann_preproc.json @@ -364,5 +364,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc.json index 3bc13b1c5..63496f7dd 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-kc.json @@ -126,5 +126,5 @@ "skip_qc": false, "kpts": null, "__koopmans_name__": "BenchGenWann2KCCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json index 5fb13c651..d0a8a122a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-nscf.json @@ -9368,5 +9368,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json index 4701ba7ea..2f3385b04 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dfpt-wannier-scf.json @@ -2095,5 +2095,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json index 2c469d56f..2355b268c 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-bands.json @@ -7286,5 +7286,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json index e02abf4a8..0f59424d7 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-projwfc.json @@ -474873,5 +474873,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json index 8e1d3aa0f..9e0873b37 100644 --- a/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-dft_bands-scf.json @@ -1114,5 +1114,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json index b191612d0..ac4d4c0fd 100644 --- a/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json +++ b/tests/benchmarks/tutorials-tutorial_3-pdos-projwfc.json @@ -474874,5 +474874,5 @@ }, "spin_polarized": false, "__koopmans_name__": "BenchGenProjwfcCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json b/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json index ca2e4e485..2c4720c12 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-bands.json @@ -7287,5 +7287,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-pw2wan.json index 055a5d5f8..dc4ff5b5b 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-pw2wan.json @@ -115,5 +115,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann.json index 6acefbd55..823b6214b 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann.json @@ -4474,5 +4474,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann_preproc.json index 6fc4379c9..b038f916f 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_1-wann_preproc.json @@ -383,5 +383,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-pw2wan.json index 831ae46a2..c7d7e053c 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-pw2wan.json @@ -115,5 +115,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann.json index 5c60effd4..e2e8cf507 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann.json @@ -6406,5 +6406,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann_preproc.json index 9b4bacca1..a5081dff5 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_2-wann_preproc.json @@ -379,5 +379,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-pw2wan.json index 9d7109033..22f855d25 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-pw2wan.json @@ -115,5 +115,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json index 523fc101d..da33b4c88 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann.json @@ -3859,7 +3859,7 @@ -7.6222344, -8.0175233, -7.6236773, - -8.0275303, + -8.0275304, -7.6252465, -8.0376808, -7.6269408, @@ -3968,7 +3968,7 @@ -8.5249949, -7.7864934, -8.5299354, - -7.7886436, + -7.7886437, -8.5346107, -7.7906855, -8.5390176, @@ -4350,7 +4350,7 @@ -7.6677711, -7.6676783, -7.6678593, - -7.6677448, + -7.6677447, -7.6679639, -7.6678286, -7.6680847, @@ -4360,7 +4360,7 @@ -7.6683736, -7.668183, -7.668541, - -7.6683349, + -7.6683348, -7.6687233, -7.6685032, -7.6689199, @@ -4474,5 +4474,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann_preproc.json index 9ea18d26d..a7535adff 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_3-wann_preproc.json @@ -383,5 +383,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-pw2wan.json index 824d3cf79..7214a7c4d 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-pw2wan.json @@ -115,5 +115,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json index 4236f92c1..282847f51 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann.json @@ -1908,102 +1908,102 @@ "centers": [ [ -0.000154, - 1.87561, - 2.625694 + 1.875619, + 2.625695 ], [ -0.000165, 1.875061, - 2.588731 + 2.588732 ], [ -0.000163, - 1.878379, - 2.589152 + 1.878365, + 2.589146 ], [ - -9e-05, - 1.85731, - 2.605603 + -9.2e-05, + 1.857315, + 2.605608 ], [ - -0.000246, + -0.000244, 1.894378, - 2.605969 + 2.605968 ], [ 1.624879, - 0.938496, - 0.02282 + 0.938487, + 0.022821 ], [ 1.624889, - 0.939044, - -0.014144 + 0.939045, + -0.014143 ], [ 1.624888, - 0.935727, - -0.013722 + 0.935741, + -0.013729 ], [ - 1.624815, - 0.956796, - 0.002728 + 1.624817, + 0.956791, + 0.002734 ], [ - 1.62497, + 1.624969, 0.919728, - 0.003095 + 0.003094 ], [ - -0.000379, + -0.000375, 1.872973, 0.669812 ], [ - 0.001355, + 0.00132, 1.83064, 0.579027 ], [ - -0.001344, - 1.926584, + -0.001316, + 1.926585, 0.57929 ], [ - 1.625104, + 1.625099, 0.941132, 3.27269 ], [ - 1.62337, - 0.983466, + 1.623405, + 0.983467, 3.181903 ], [ - 1.626068, - 0.887522, + 1.626041, + 0.887521, 3.182166 ] ], "spreads": [ - 0.41987036, - 0.39087885, - 0.39041061, - 0.39605024, - 0.39535822, - 0.41987235, - 0.39087983, - 0.39041157, - 0.39605013, - 0.39535809, - 1.06406123, - 0.98522868, - 0.98530039, - 1.06406409, - 0.98523015, - 0.98530186 + 0.41987286, + 0.39087725, + 0.39041742, + 0.39604096, + 0.39535981, + 0.41987485, + 0.39087823, + 0.39041839, + 0.39604085, + 0.39535969, + 1.06406125, + 0.98522865, + 0.9853004, + 1.06406411, + 0.98523012, + 0.98530187 ], "band structure": { "path": { @@ -3585,781 +3585,781 @@ 8.9255617, 3.1075101, 3.1075943, - 3.3412691, - 3.3412701, - 3.3426013, - 3.3426023, - 4.4251162, + 3.3412686, + 3.3412696, + 3.3426018, + 3.3426029, + 4.4251163, 4.4251256, - 4.4256358, - 4.4256451, + 4.4256357, + 4.425645, 6.9177957, 6.9178822, - 8.9232859, - 8.9232868, - 8.92607, - 8.9260709, + 8.9232845, + 8.9232854, + 8.9260715, + 8.9260723, 3.1073425, 3.1074264, - 3.3408334, - 3.3408341, - 3.3432233, - 3.3432242, - 4.4248988, - 4.4249081, - 4.4259308, - 4.4259401, + 3.3408323, + 3.340833, + 3.3432245, + 3.3432253, + 4.4248989, + 4.4249082, + 4.4259307, + 4.42594, 6.9179016, 6.9179881, - 8.9202317, - 8.9202327, - 8.9259053, - 8.9259063, + 8.9202289, + 8.9202298, + 8.9259081, + 8.9259091, 3.1070613, 3.1071449, - 3.3404339, - 3.3404346, - 3.343936, - 3.3439369, - 4.424708, - 4.4247173, - 4.4262507, - 4.42626, + 3.3404322, + 3.3404329, + 3.3439377, + 3.3439386, + 4.4247081, + 4.4247175, + 4.4262506, + 4.4262599, 6.9180752, 6.9181616, - 8.9158734, - 8.9158746, - 8.9249062, - 8.9249074, + 8.9158694, + 8.9158706, + 8.9249102, + 8.9249114, 3.1066638, 3.106747, - 3.3400934, - 3.3400941, - 3.3447211, - 3.3447222, - 4.4245452, - 4.4245545, - 4.4265944, - 4.4266037, + 3.3400911, + 3.3400919, + 3.3447234, + 3.3447245, + 4.4245453, + 4.4245546, + 4.4265942, + 4.4266035, 6.9183121, 6.9183984, - 8.9101514, - 8.9101528, - 8.923144, - 8.9231454, + 8.9101465, + 8.9101479, + 8.9231489, + 8.9231503, 3.1061465, 3.106229, - 3.3398202, - 3.3398213, - 3.3455763, - 3.3455776, - 4.4244111, - 4.4244204, - 4.4269609, - 4.4269701, + 3.3398174, + 3.3398185, + 3.3455791, + 3.3455804, + 4.4244113, + 4.4244206, + 4.4269607, + 4.4269699, 6.9186063, 6.9186925, - 8.9030254, - 8.903027, - 8.920675, - 8.9206766, + 8.9030199, + 8.9030215, + 8.9206805, + 8.9206821, 3.1055048, 3.1055866, - 3.3396211, - 3.3396225, - 3.3465026, - 3.3465042, - 4.4243065, - 4.4243158, - 4.4273492, - 4.4273584, + 3.3396178, + 3.3396193, + 3.3465059, + 3.3465075, + 4.4243067, + 4.424316, + 4.4273489, + 4.4273582, 6.9189498, 6.9190359, - 8.8944766, - 8.8944783, - 8.9175388, - 8.9175405, - 3.1047334, + 8.8944706, + 8.8944723, + 8.9175447, + 8.9175465, + 3.1047335, 3.1048144, - 3.3395027, - 3.3395048, - 3.3475024, - 3.3475042, - 4.4242323, - 4.4242416, - 4.4277584, - 4.4277677, - 6.9193331, - 6.919419, - 8.8845026, - 8.8845044, - 8.9137627, - 8.9137645, + 3.339499, + 3.3395011, + 3.3475061, + 3.3475079, + 4.4242326, + 4.4242418, + 4.4277582, + 4.4277674, + 6.919333, + 6.9194189, + 8.8844963, + 8.8844981, + 8.9137689, + 8.9137708, 3.1038267, 3.1039066, - 3.3394726, - 3.3394754, - 3.3485783, - 3.3485804, - 4.4241893, - 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7.3092975, + 7.3138368, + 7.4310718, + 3.1626318, + 3.5708546, + 3.5859145, + 3.9843867, + 4.1804486, + 4.2057182, + 4.2248791, + 4.3582123, + 4.4914115, + 4.5072607, + 5.2518741, + 5.5137683, + 5.5428777, + 7.307228, + 7.312085, + 7.4322742, + 3.1624423, + 3.5709546, + 3.5860957, + 3.9846912, + 4.1809966, + 4.2063784, + 4.2246789, + 4.358139, + 4.4905644, + 4.5064763, + 5.2510603, + 5.5139339, + 5.5431298, + 7.3065373, + 7.3115, + 7.4326751 ] ] }, @@ -11240,5 +11240,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann_preproc.json index 499195ccb..6e7ab6c63 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_4-wann_preproc.json @@ -373,5 +373,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-pw2wan.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-pw2wan.json index 33b89f0be..edac0db7b 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-pw2wan.json @@ -115,5 +115,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json index b6d56015c..b4b5fa8e3 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann.json @@ -1896,19 +1896,19 @@ "Im/Re ratio": [], "centers": [ [ - 1.173641, - 1.856376, - 2.526595 + 0.592881, + 0.862316, + 2.529207 ], [ - 0.854199, - 1.434885, - -0.100222 + 0.836291, + 1.374398, + -0.103645 ] ], "spreads": [ - 7.57699148, - 6.78586333 + 7.57383325, + 6.7751211 ], "band structure": { "path": { @@ -3500,594 +3500,594 @@ 12.768859, 12.786813, 12.786865, - 12.806109, - 12.80616, + 12.806108, + 12.806161, 12.826659, 12.826712, - 12.848431, - 12.848483, + 12.84843, + 12.848484, 12.871384, - 12.871437, - 12.895482, - 12.895535, + 12.871438, + 12.895481, + 12.895536, 12.920681, - 12.920735, - 12.946941, - 12.946995, - 12.974216, - 12.97427, - 13.002461, - 13.002516, - 13.03163, - 13.031685, - 13.061674, - 13.061729, - 13.092544, - 13.0926, - 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13.495111, + 11.774725, + 13.452025, + 11.832738, + 13.408296, + 11.889856, + 13.36399, + 11.946092, + 13.319169, + 12.001465, + 13.273895, + 12.056003, + 13.228223, + 12.109743, + 13.182207, + 12.162728, + 13.135894, + 12.215005, + 13.089328, + 12.266626, + 13.042543, + 12.317644, + 12.99557, + 12.368116, + 12.948431, + 12.418097, + 12.901142, + 12.467642, + 12.853711, + 12.516802, + 12.806137, + 12.565628, + 12.758413, + 12.614165, + 12.710526, 12.662428, 12.662477, 12.663189, @@ -4102,7 +4102,7 @@ 12.681429, 12.689674, 12.689723, - 12.699441, + 12.69944, 12.69949, 12.710663, 12.710713, @@ -4114,7 +4114,7 @@ 12.752905, 12.769679, 12.76973, - 12.787839, + 12.787838, 12.78789, 12.807302, 12.807354, @@ -4126,10 +4126,10 @@ 12.873244, 12.897537, 12.89759, - 12.923013, + 12.923012, 12.923066, 12.94958, - 12.949633, + 12.949634, 12.977199, 12.977253, 13.005831, @@ -4180,43 +4180,43 @@ 13.813955, 13.855676, 13.855738, - 13.8977, + 13.897701, 13.897763, 13.939951, 13.940014, 13.982413, 13.982476, - 14.025074, + 14.025075, 14.025137, - 14.067923, + 14.067924, 14.067987, - 14.11095, - 14.111014, + 14.110951, + 14.111013, 14.154146, 14.154209, - 14.197501, - 14.197565, + 14.197502, + 14.197564, 14.24101, 14.241073, 14.284664, - 14.284728, + 14.284727, 14.328458, - 14.328522, + 14.328521, 14.372386, 14.372449, 14.416442, 14.416505, 14.46062, 14.460683, - 14.504914, - 14.504978, + 14.504915, + 14.504977, 14.549319, - 14.549383, + 14.549382, 14.593828, 14.593891, 14.638433, 14.638496, - 14.683126, + 14.683127, 14.68319, 14.7279, 14.727963, @@ -4225,11 +4225,11 @@ 14.817644, 14.817708, 14.862591, - 14.862655, + 14.862654, 14.907569, 14.907633, 14.952562, - 14.952627, + 14.952626, 14.997553, 14.997618, 15.042522, @@ -4238,7 +4238,7 @@ 15.087512, 15.132305, 15.13237, - 15.177068, + 15.177069, 15.177134, 15.22171, 15.221776, @@ -4310,7 +4310,7 @@ 16.321734, 16.332545, 16.332621, - 16.341508, + 16.341509, 16.341585, 16.348518, 16.348594, @@ -4320,114 +4320,114 @@ 16.356652, 16.357588, 16.357662, - 16.344883, - 16.370874, - 16.332432, - 16.384842, - 16.320228, - 16.399558, - 16.308223, - 16.415047, - 16.296367, - 16.431327, - 16.28461, - 16.448406, - 16.272906, - 16.466281, - 16.261207, - 16.484941, - 16.249472, - 16.504367, - 16.237657, - 16.524531, - 16.225723, - 16.545396, - 16.213635, - 16.56692, - 16.201358, - 16.589052, - 16.188863, - 16.611738, - 16.176124, - 16.634917, - 16.163116, - 16.658523, - 16.149823, - 16.68249, - 16.136229, - 16.706745, - 16.122325, - 16.731217, - 16.108106, - 16.755829, - 16.093571, - 16.780506, - 16.078726, - 16.805174, - 16.063581, - 16.829758, - 16.048152, - 16.854183, - 16.03246, - 16.878377, - 16.016531, - 16.90227, - 16.000398, - 16.925793, - 15.984098, - 16.948881, - 15.967673, - 16.971472, - 15.951172, - 16.993506, - 15.934647, - 17.014927, - 15.918153, - 17.035683, - 15.901753, - 17.055725, - 15.88551, - 17.075008, - 15.869491, - 17.093489, - 15.853766, - 17.111132, - 15.838408, - 17.127901, - 15.823489, - 17.143765, - 15.809084, - 17.158698, - 15.795265, - 17.172673, - 15.782108, - 17.18567, - 15.769682, - 17.19767, - 15.758058, - 17.208656, - 15.747304, - 17.218614, - 15.737482, - 17.227534, - 15.728652, - 17.235405, - 15.72087, - 17.24222, - 15.714184, - 17.247973, - 15.708638, - 17.252658, - 15.70427, - 17.256274, - 15.701111, - 17.258817, - 15.699183, - 17.260288, - 15.698504, - 17.260687, - 15.699082, - 17.260014 + 16.347995, + 16.367762, + 16.33905, + 16.378224, + 16.330719, + 16.389068, + 16.322926, + 16.400345, + 16.31559, + 16.412104, + 16.308624, + 16.424392, + 16.301934, + 16.437252, + 16.295426, + 16.450723, + 16.289001, + 16.464838, + 16.282563, + 16.479625, + 16.276015, + 16.495104, + 16.269265, + 16.51129, + 16.262223, + 16.528188, + 16.254806, + 16.545796, + 16.246936, + 16.564104, + 16.238543, + 16.583096, + 16.229566, + 16.602747, + 16.219952, + 16.623023, + 16.209654, + 16.643887, + 16.19864, + 16.665294, + 16.186884, + 16.687193, + 16.174371, + 16.70953, + 16.161095, + 16.732244, + 16.147061, + 16.755274, + 16.132285, + 16.778551, + 16.116791, + 16.802009, + 16.100614, + 16.825576, + 16.083798, + 16.849181, + 16.066395, + 16.87275, + 16.048468, + 16.89621, + 16.030087, + 16.919487, + 16.011328, + 16.942509, + 15.992276, + 16.965202, + 15.973022, + 16.987495, + 15.953662, + 17.009318, + 15.934297, + 17.030601, + 15.91503, + 17.051279, + 15.895969, + 17.071286, + 15.877222, + 17.09056, + 15.858898, + 17.109041, + 15.841107, + 17.12667, + 15.823957, + 17.143395, + 15.807552, + 17.159162, + 15.791995, + 17.173923, + 15.777383, + 17.187633, + 15.763808, + 17.20025, + 15.751356, + 17.211734, + 15.740106, + 17.22205, + 15.73013, + 17.231166, + 15.72149, + 17.239054, + 15.71424, + 17.245688, + 15.708423, + 17.251048, + 15.704075, + 17.255116, + 15.701218, + 17.257879 ] ] }, @@ -4453,5 +4453,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann_preproc.json index c15681c0b..e66105347 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-block_5-wann_preproc.json @@ -362,5 +362,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json index 9f5306563..39cec922a 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-nscf.json @@ -4759,5 +4759,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json index 9eecdc59e..8e96abeee 100644 --- a/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_3-wannier-scf.json @@ -1114,5 +1114,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json index 1e764c21d..12352c439 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -286,121 +286,121 @@ "iteration": 11, "eff iteration": 11, "Etot": -441.71430923872975, - "delta_E": 0.89594952742139 + "delta_E": 0.8959495274214717 }, { "iteration": 12, "eff iteration": 12, "Etot": -441.8487696878241, - "delta_E": 0.3338308867138563 + "delta_E": 0.33383088671377464 }, { "iteration": 13, "eff iteration": 13, "Etot": -441.89919586970495, - "delta_E": 0.13446044909420252 + "delta_E": 0.13446044909430047 }, { "iteration": 14, "eff iteration": 14, - "Etot": -441.9199317743477, - "delta_E": 0.0504261818811078 + "Etot": -441.91993177434796, + "delta_E": 0.050426181881009835 }, { "iteration": 15, "eff iteration": 15, - "Etot": -441.9277533821828, - "delta_E": 0.020735904642703112 + "Etot": -441.9277533821826, + "delta_E": 0.020735904642799983 }, { "iteration": 16, "eff iteration": 16, - "Etot": -441.9309116532086, - "delta_E": 0.00782160783491032 + "Etot": -441.9309116532089, + "delta_E": 0.007821607834620246 }, { "iteration": 17, "eff iteration": 17, "Etot": -441.9321592554858, - "delta_E": 0.003158271025932099 + "delta_E": 0.003158271026319045 }, { "iteration": 18, "eff iteration": 18, "Etot": -441.9326821226711, - "delta_E": 0.0012476022772307048 + "delta_E": 0.0012476022768440039 }, { "iteration": 19, "eff iteration": 19, "Etot": -441.9329003470286, - "delta_E": 0.000522867185147156 + "delta_E": 0.0005228671854371748 }, { "iteration": 20, "eff iteration": 20, "Etot": -441.9329974611024, - "delta_E": 0.0002182243576650734 + "delta_E": 0.00021822435756839958 }, { "iteration": 21, "eff iteration": 21, - "Etot": -441.93304653172316, + "Etot": -441.93304653172294, "delta_E": 9.711407375437748e-05 }, { "iteration": 22, "eff iteration": 22, - "Etot": -441.9330671924448, - "delta_E": 4.907062074562776e-05 + "Etot": -441.9330671924451, + "delta_E": 4.907062055227999e-05 }, { "iteration": 23, "eff iteration": 23, - "Etot": -441.9330750691483, - "delta_E": 2.0660721730963776e-05 + "Etot": -441.933075069148, + "delta_E": 2.0660722020986516e-05 }, { "iteration": 24, "eff iteration": 24, "Etot": -441.93307951921855, - "delta_E": 7.876703291267358e-06 + "delta_E": 7.87670290457019e-06 }, { "iteration": 25, "eff iteration": 25, - "Etot": -441.9330816534033, - "delta_E": 4.450070280983469e-06 + "Etot": -441.933081653403, + "delta_E": 4.450070764354791e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -441.9330823635913, - "delta_E": 2.1341847353240007e-06 + "Etot": -441.9330823635916, + "delta_E": 2.1341843486269706e-06 }, { "iteration": 27, "eff iteration": 27, - "Etot": -441.9330825644747, - "delta_E": 7.101881270410294e-07 + "Etot": -441.93308256447443, + "delta_E": 7.1018851373806e-07 }, { "iteration": 28, "eff iteration": 28, - "Etot": -441.93308262197587, - "delta_E": 2.0088330284413088e-07 + "Etot": -441.9330826219756, + "delta_E": 2.0088301282136483e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -441.93308263797536, - "delta_E": 5.7501170557653314e-08 + "Etot": -441.93308263797434, + "delta_E": 5.7500977209140795e-08 }, { "iteration": 30, "eff iteration": 30, - "Etot": -441.9330826420554, - "delta_E": 1.5999589314755745e-08 + "Etot": -441.933082642056, + "delta_E": 1.5998912594966042e-08 } ], "empty": [] @@ -415,38 +415,38 @@ ], "complex128", [ - -14.258903806934782, - 3.245290565372047e-16, - -0.8343937979073154, - -5.85784398061858, - 3.4478951333289287, - 0.635082998492536, - 0.31461245233858204, - 3.8817221610670263, - -0.8343937979073154, - 5.85784398061858, - -16.945941489835274, - 8.732781885001144e-16, - 2.2168568560579116, - -4.658531203728793, - 4.77578088506552, - -0.8743228592015135, - 3.4478951333289287, - -0.635082998492536, - 2.2168568560579116, - 4.658531203728793, - -17.3213425607688, - 8.611083488799692e-17, - -0.48433673803186944, - -4.370085305980105, - 0.31461245233858204, - -3.8817221610670263, - 4.77578088506552, - 0.8743228592015135, - -0.48433673803186944, - 4.370085305980105, - -10.418968129455864, - 6.379946225106409e-16 + -14.258903807298731, + 4.6024120745276295e-16, + -0.8343937977796368, + -5.857843980590087, + 3.4478951333531356, + 0.6350829985391924, + 0.3146124523138482, + 3.8817221611003276, + -0.8343937977796368, + 5.857843980590087, + -16.94594149017712, + 1.4869331317704649e-15, + 2.216856856038272, + -4.658531203777409, + 4.775780885061001, + -0.8743228592533364, + 3.4478951333531356, + -0.6350829985391924, + 2.216856856038272, + 4.658531203777409, + -17.32134256100665, + -2.1610684901227493e-16, + -0.4843367380485241, + -4.370085305999439, + 0.3146124523138482, + -3.8817221611003276, + 4.775780885061001, + 0.8743228592533364, + -0.4843367380485241, + 4.370085305999439, + -10.418968129819795, + 6.409448866609791e-16 ] ] }, @@ -458,38 +458,38 @@ ], "complex128", [ - -9.791056635540501, - 5.694009810152774e-16, - 5.064584431000467, - 0.06930822373157157, - -0.6336518214253256, - 0.6897668614174629, - -2.812283558680377, - 1.9746139584032503, - 5.064584431000467, - -0.06930822373157157, - -20.089918243131795, - 3.0682747163517545e-16, - 4.887581963515954, - -1.1878279626760693, - 3.4539231808137756, - -5.09126964902303, - -0.6336518214253256, - -0.6897668614174629, - 4.887581963515954, - 1.1878279626760693, - -12.95083033167444, - -7.198644526825267e-16, - -1.4810914807465434, - 3.797582667218844, - -2.812283558680377, - -1.9746139584032503, - 3.4539231808137756, - 5.09126964902303, - -1.4810914807465434, - -3.797582667218844, - -16.11335005758864, - -2.015030414681007e-15 + -9.791056635797512, + 4.469650187762409e-16, + 5.064584430951755, + 0.06930822365042916, + -0.6336518214172087, + 0.6897668614344045, + -2.8122835585850936, + 1.9746139583663638, + 5.064584430951755, + -0.06930822365042916, + -20.08991824352317, + 1.6639489807907584e-15, + 4.887581963630326, + -1.1878279626174408, + 3.45392318078698, + -5.091269649033362, + -0.6336518214172087, + -0.6897668614344045, + 4.887581963630326, + 1.1878279626174408, + -12.950830332007165, + 3.5993222634126323e-16, + -1.4810914807368971, + 3.797582667248433, + -2.8122835585850936, + -1.9746139583663638, + 3.45392318078698, + 5.091269649033362, + -1.4810914807368971, + -3.797582667248433, + -16.113350057774777, + -6.04804150819336e-16 ] ] } @@ -516,5 +516,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json index 4f932b43e..72afb67bd 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -255,7 +255,7 @@ { "iteration": 6, "eff iteration": 6, - "Etot": -397.88630843249234, + "Etot": -397.88630843249206, "delta_E": 87.26416695745992 }, { @@ -268,7 +268,7 @@ "iteration": 8, "eff iteration": 8, "Etot": -428.8692545607406, - "delta_E": 19.1518463627233 + "delta_E": 19.151846362723575 }, { "iteration": 9, @@ -303,38 +303,38 @@ { "iteration": 14, "eff iteration": 14, - "Etot": -441.7381098617208, - "delta_E": 0.4002384984477953 + "Etot": -441.738109861721, + "delta_E": 0.4002384984476865 }, { "iteration": 15, "eff iteration": 15, "Etot": -441.83929724499706, - "delta_E": 0.20053876989045408 + "delta_E": 0.20053876989064728 }, { "iteration": 16, "eff iteration": 16, "Etot": -441.88920067693346, - "delta_E": 0.10118738327617381 + "delta_E": 0.1011873832759806 }, { "iteration": 17, "eff iteration": 17, "Etot": -441.9142548278243, - "delta_E": 0.0499034319364083 + "delta_E": 0.049903431936503546 }, { "iteration": 18, "eff iteration": 18, "Etot": -441.92630472093106, - "delta_E": 0.025054150890854148 + "delta_E": 0.025054150890950748 }, { "iteration": 19, "eff iteration": 19, "Etot": -441.9323747647537, - "delta_E": 0.012049893106664239 + "delta_E": 0.012049893106567637 }, { "iteration": 20, @@ -345,86 +345,86 @@ { "iteration": 21, "eff iteration": 21, - "Etot": -441.9375025274673, + "Etot": -441.9375025274676, "delta_E": 0.0030887145147866055 }, { "iteration": 22, "eff iteration": 22, "Etot": -441.93830302687263, - "delta_E": 0.0020390481989180065 + "delta_E": 0.0020390481991113436 }, { "iteration": 23, "eff iteration": 23, - "Etot": -441.9385577997748, - "delta_E": 0.0008004994054068286 + "Etot": -441.93855779977497, + "delta_E": 0.0008004994051168097 }, { "iteration": 24, "eff iteration": 24, - "Etot": -441.93867492854474, - "delta_E": 0.000254772902057016 + "Etot": -441.9386749285449, + "delta_E": 0.0002547729023470404 }, { "iteration": 25, "eff iteration": 25, - "Etot": -441.93872793442796, + "Etot": -441.9387279344277, "delta_E": 0.00011712876986844541 }, { "iteration": 26, "eff iteration": 26, - "Etot": -441.93874909107944, - "delta_E": 5.300588321375712e-05 + "Etot": -441.9387490910799, + "delta_E": 5.300588282706158e-05 }, { "iteration": 27, "eff iteration": 27, - "Etot": -441.9387572852861, - "delta_E": 2.1156651575213315e-05 + "Etot": -441.9387572852867, + "delta_E": 2.1156652348607376e-05 }, { "iteration": 28, "eff iteration": 28, - "Etot": -441.9387604903891, + "Etot": -441.9387604903885, "delta_E": 8.194206778895543e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -441.9387616463452, - "delta_E": 3.205102793305912e-06 + "Etot": -441.93876164634554, + "delta_E": 3.205101729889113e-06 }, { "iteration": 30, "eff iteration": 30, "Etot": -441.9387620633138, - "delta_E": 1.1559563102240427e-06 + "delta_E": 1.1559569869438122e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -441.93876220496367, - "delta_E": 4.1696834237091173e-07 + "Etot": -441.93876220496395, + "delta_E": 4.169681490223829e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -441.9387622433508, - "delta_E": 1.4165001964749164e-07 + "Etot": -441.9387622433513, + "delta_E": 1.4165030967025768e-07 }, { "iteration": 33, "eff iteration": 33, - "Etot": -441.93876225521467, - "delta_E": 3.8387123421966464e-08 + "Etot": -441.9387622552144, + "delta_E": 3.838731677047625e-08 }, { "iteration": 34, "eff iteration": 34, - "Etot": -441.938762259166, - "delta_E": 1.1863961331094661e-08 + "Etot": -441.93876225916546, + "delta_E": 1.1863187937049246e-08 } ], "empty": [] @@ -439,38 +439,38 @@ ], "complex128", [ - -22.285821351558134, - 9.942390186639816e-16, - 4.111973471299768, - -1.0809134871133859, - 5.9450171352823356, - -3.0976565144886874, - 3.665026991343289, - 0.0964293653064329, - 4.111973471299768, - 1.0809134871133859, - -11.112704461476987, - -9.957141507391505e-17, - -2.2674183307074016, - -1.384880743173962, - -0.3121766573562178, - -0.7145084218110491, - 5.9450171352823356, - 3.0976565144886874, - -2.2674183307074016, - 1.384880743173962, - -15.693827997328052, - 6.844612828784679e-16, - -3.9806990967354134, - 0.5167211914580162, - 3.665026991343289, - -0.0964293653064329, - -0.3121766573562178, - 0.7145084218110491, - -3.9806990967354134, - -0.5167211914580162, - -9.97939867930422, - -5.413734715870642e-16 + -22.285821350466875, + -1.6078939619343323e-16, + 4.111973471268007, + -1.0809134870165042, + 5.945017135481106, + -3.097656514791708, + 3.665026991245116, + 0.09642936557068814, + 4.111973471268007, + 1.0809134870165042, + -11.112704460762037, + 2.345459999518888e-16, + -2.26741833076816, + -1.3848807429775214, + -0.31217665719617355, + -0.7145084215738479, + 5.945017135481106, + 3.097656514791708, + -2.26741833076816, + 1.3848807429775214, + -15.693827996215745, + 1.8291637732096988e-16, + -3.98069909656996, + 0.5167211916004721, + 3.665026991245116, + -0.09642936557068814, + -0.31217665719617355, + 0.7145084215738479, + -3.98069909656996, + -0.5167211916004721, + -9.979398678099868, + -5.251470187602039e-16 ] ] }, @@ -482,38 +482,38 @@ ], "complex128", [ - -10.602369675444015, - 7.744443394637839e-16, - -1.2518799266820377, - -1.8232818144837344, - 2.1370712045189357, - -0.29442610316641193, - 0.06545361409696764, - 0.49395409933005735, - -1.2518799266820377, - 1.8232818144837344, - -24.2093280987467, - -2.0592843769360806e-15, - 1.7141849534004336, - -4.126014481819845, - 7.031043183910383, - 1.3469458614639367, - 2.1370712045189357, - 0.29442610316641193, - 1.7141849534004336, - 4.126014481819845, - -12.924269181758676, - 2.8728197163918457e-16, - -2.2461533062948704, - -0.42912250917496625, - 0.06545361409696764, - -0.49395409933005735, - 7.031043183910383, - -1.3469458614639367, - -2.2461533062948704, - 0.42912250917496625, - -11.33578688774528, - 1.026691924317702e-15 + -10.602369674184999, + 7.936210564409823e-16, + -1.251879926658611, + -1.823281814489638, + 2.137071204422112, + -0.29442610325727536, + 0.06545361404538129, + 0.49395409942999824, + -1.251879926658611, + 1.823281814489638, + -24.20932809707403, + -1.6285458109866997e-15, + 1.7141849532437239, + -4.126014481564622, + 7.03104318406927, + 1.346945861709663, + 2.137071204422112, + 0.29442610325727536, + 1.7141849532437239, + 4.126014481564622, + -12.924269180551542, + 5.310475470608803e-16, + -2.2461533062888663, + -0.42912250933701224, + 0.06545361404538129, + -0.49395409942999824, + 7.03104318406927, + -1.346945861709663, + -2.2461533062888663, + 0.42912250933701224, + -11.335786886406288, + 1.0030898111149962e-15 ] ] } @@ -540,5 +540,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json index 3daa9df55..7a57f717e 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -237,13 +237,13 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -131.13203129176887, + "Etot": -131.1320312917686, "delta_E": 441.3814421763089 }, { "iteration": 4, "eff iteration": 4, - "Etot": -299.01038418052093, + "Etot": -299.0103841805207, "delta_E": 264.70757651094505 }, { @@ -255,7 +255,7 @@ { "iteration": 6, "eff iteration": 6, - "Etot": -413.2918157747383, + "Etot": -413.29181577473804, "delta_E": 83.17904358041353 }, { @@ -273,62 +273,62 @@ { "iteration": 9, "eff iteration": 9, - "Etot": -435.5139591639793, + "Etot": -435.5139591639796, "delta_E": 6.238254463325283 }, { "iteration": 10, "eff iteration": 10, "Etot": -437.52365341215506, - "delta_E": 3.0240341894270037 + "delta_E": 3.0240341894272755 }, { "iteration": 11, "eff iteration": 11, "Etot": -439.03674536498806, - "delta_E": 2.0096942481757325 + "delta_E": 2.0096942481756233 }, { "iteration": 12, "eff iteration": 12, "Etot": -440.2209073575609, - "delta_E": 1.513091952832864 + "delta_E": 1.5130919528330544 }, { "iteration": 13, "eff iteration": 13, - "Etot": -440.98123656443187, - "delta_E": 1.184161992572907 + "Etot": -440.98123656443215, + "delta_E": 1.1841619925727165 }, { "iteration": 14, "eff iteration": 14, "Etot": -441.4544326242436, - "delta_E": 0.7603292068709463 + "delta_E": 0.7603292068711368 }, { "iteration": 15, "eff iteration": 15, "Etot": -441.71697276374533, - "delta_E": 0.47319605981179125 + "delta_E": 0.47319605981160073 }, { "iteration": 16, "eff iteration": 16, - "Etot": -441.871467926969, + "Etot": -441.8714679269688, "delta_E": 0.262540139501576 }, { "iteration": 17, "eff iteration": 17, "Etot": -441.9544494698551, - "delta_E": 0.15449516322369475 + "delta_E": 0.15449516322359952 }, { "iteration": 18, "eff iteration": 18, "Etot": -442.00103793835865, - "delta_E": 0.08298154288624605 + "delta_E": 0.08298154288634402 }, { "iteration": 19, @@ -340,103 +340,103 @@ "iteration": 20, "eff iteration": 20, "Etot": -442.0427927599081, - "delta_E": 0.025959218804798113 + "delta_E": 0.025959218804701513 }, { "iteration": 21, "eff iteration": 21, - "Etot": -442.05477902438207, + "Etot": -442.0547790243818, "delta_E": 0.015795602744619178 }, { "iteration": 22, "eff iteration": 22, "Etot": -442.0619741701022, - "delta_E": 0.011986264473909042 + "delta_E": 0.01198626447381244 }, { "iteration": 23, "eff iteration": 23, - "Etot": -442.0646306531181, - "delta_E": 0.007195145720199377 + "Etot": -442.06463065311846, + "delta_E": 0.00719514572048945 }, { "iteration": 24, "eff iteration": 24, - "Etot": -442.06571411663526, + "Etot": -442.0657141166351, "delta_E": 0.0026564830160649977 }, { "iteration": 25, "eff iteration": 25, "Etot": -442.06613957050786, - "delta_E": 0.0010834635170345517 + "delta_E": 0.0010834635167445055 }, { "iteration": 26, "eff iteration": 26, "Etot": -442.0663089745993, - "delta_E": 0.00042545387257226505 + "delta_E": 0.0004254538726689471 }, { "iteration": 27, "eff iteration": 27, "Etot": -442.06636661472544, - "delta_E": 0.00016940409133914863 + "delta_E": 0.000169404091629173 }, { "iteration": 28, "eff iteration": 28, - "Etot": -442.06638616759375, - "delta_E": 5.7640126362470005e-05 + "Etot": -442.06638616759403, + "delta_E": 5.764012616911951e-05 }, { "iteration": 29, "eff iteration": 29, "Etot": -442.06639380817455, - "delta_E": 1.95528683068573e-05 + "delta_E": 1.955286850020588e-05 }, { "iteration": 30, "eff iteration": 30, - "Etot": -442.0663965346515, - "delta_E": 7.640580578765928e-06 + "Etot": -442.0663965346518, + "delta_E": 7.640580482091773e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -442.0663975448067, - "delta_E": 2.7264770607771666e-06 + "Etot": -442.0663975448061, + "delta_E": 2.7264771574515945e-06 }, { "iteration": 32, "eff iteration": 32, "Etot": -442.0663979006649, - "delta_E": 1.0101550980377146e-06 + "delta_E": 1.0101545179921824e-06 }, { "iteration": 33, "eff iteration": 33, - "Etot": -442.06639799949426, - "delta_E": 3.558582251745352e-07 + "Etot": -442.066397999495, + "delta_E": 3.5585861187153846e-07 }, { "iteration": 34, "eff iteration": 34, - "Etot": -442.06639803117776, - "delta_E": 9.882951153437513e-08 + "Etot": -442.06639803117747, + "delta_E": 9.883018825416347e-08 }, { "iteration": 35, "eff iteration": 35, - "Etot": -442.0663980433655, - "delta_E": 3.168334383621003e-08 + "Etot": -442.0663980433652, + "delta_E": 3.1682570442165434e-08 }, { "iteration": 36, "eff iteration": 36, - "Etot": -442.0663980484211, - "delta_E": 1.2187723413361151e-08 + "Etot": -442.0663980484208, + "delta_E": 1.2187626739105441e-08 } ], "empty": [] @@ -451,38 +451,38 @@ ], "complex128", [ - -16.044861735982543, - 2.8322535843246945e-16, - -0.706426549814604, - 3.1383033185495344, - 6.735778286515145, - -3.4233959782697876, - 0.848332213395959, - 1.5222086087107762, - -0.706426549814604, - -3.1383033185495344, - -14.60396615790128, - -3.540316980405868e-16, - 6.267865277051248, - 2.273269511916043, - 1.2523625764015214, - -0.022935861664914833, - 6.735778286515145, - 3.4233959782697876, - 6.267865277051248, - -2.273269511916043, - -19.53034905784058, - -2.053383848635404e-15, - 0.58154151461397, - -0.8728364386527114, - 0.848332213395959, - -1.5222086087107762, - 1.2523625764015214, - 0.022935861664914833, - 0.58154151461397, - 0.8728364386527114, - -8.945493190086362, - -3.835343395439692e-16 + -16.044861736449246, + -2.684740376807784e-16, + -0.7064265500129262, + 3.1383033185789797, + 6.735778286508394, + -3.4233959780931147, + 0.8483322133855742, + 1.5222086089370241, + -0.7064265500129262, + -3.1383033185789797, + -14.603966158542661, + 4.838433206554687e-16, + 6.267865277053074, + 2.2732695120681212, + 1.2523625762553168, + -0.02293586172489532, + 6.735778286508394, + 3.4233959780931147, + 6.267865277053074, + -2.2732695120681212, + -19.530349058273, + 4.012359244459985e-16, + 0.581541514607612, + -0.8728364387655362, + 0.8483322133855742, + -1.5222086089370241, + 1.2523625762553168, + 0.02293586172489532, + 0.581541514607612, + 0.8728364387655362, + -8.945493190421322, + 2.065184905236757e-16 ] ] }, @@ -494,38 +494,38 @@ ], "complex128", [ - -19.66369353704347, - -8.319744903953794e-16, - 7.323193096691002, - -2.816106144758597, - 0.28763293208106394, - -1.270506297366977, - 1.7353371616417088, - -3.155595340520645, - 7.323193096691002, - 2.816106144758597, - -18.168215154267894, - 1.1092993205271725e-15, - 0.15841385975607844, - 2.966663247888309, - -4.414965960168128, - 1.7475763904524115, - 0.28763293208106394, - 1.270506297366977, - 0.15841385975607844, - -2.966663247888309, - -12.044446988095435, - 3.80584075393631e-16, - -0.09283758261899532, - -1.550476456255222, - 1.7353371616417088, - 3.155595340520645, - -4.414965960168128, - -1.7475763904524115, - -0.09283758261899532, - 1.550476456255222, - -9.248314473602223, - -1.8291637732096988e-16 + -19.66369353741422, + 2.0061796222299925e-16, + 7.3231930967370795, + -2.8161061447212035, + 0.2876329320544485, + -1.2705062974019121, + 1.7353371615855915, + -3.1555953403487154, + 7.3231930967370795, + 2.8161061447212035, + -18.16821515459183, + 1.2538622638937453e-15, + 0.1584138598372855, + 2.9666632479555566, + -4.4149659600423625, + 1.7475763904515944, + 0.2876329320544485, + 1.2705062974019121, + 0.1584138598372855, + -2.9666632479555566, + -12.044446988421562, + 5.871025659173067e-16, + -0.09283758266681633, + -1.5504764562775788, + 1.7353371615855915, + 3.1555953403487154, + -4.4149659600423625, + -1.7475763904515944, + -0.09283758266681633, + 1.5504764562775788, + -9.24831447374606, + 6.372570564730565e-16 ] ] } @@ -552,5 +552,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json index 47953357c..8912093af 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_20d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 20.0, "ecutrho": 80.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -274,7 +274,7 @@ "iteration": 9, "eff iteration": 9, "Etot": -440.7523360401094, - "delta_E": 5.854604209684846 + "delta_E": 5.854604209685118 }, { "iteration": 10, @@ -286,127 +286,127 @@ "iteration": 11, "eff iteration": 11, "Etot": -442.0314635019705, - "delta_E": 0.9314896777261765 + "delta_E": 0.931489677725986 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.1695115795836, - "delta_E": 0.3476377841347786 + "Etot": -442.1695115795839, + "delta_E": 0.3476377841349691 }, { "iteration": 13, "eff iteration": 13, - "Etot": -442.22257922516945, - "delta_E": 0.1380480776132085 + "Etot": -442.22257922516917, + "delta_E": 0.1380480776134017 }, { "iteration": 14, "eff iteration": 14, "Etot": -442.24450211904195, - "delta_E": 0.05306764558577579 + "delta_E": 0.05306764558548735 }, { "iteration": 15, "eff iteration": 15, "Etot": -442.2536196463323, - "delta_E": 0.021922893872467833 + "delta_E": 0.021922893872661307 }, { "iteration": 16, "eff iteration": 16, "Etot": -442.2576303605635, - "delta_E": 0.009117527290570578 + "delta_E": 0.009117527290473977 }, { "iteration": 17, "eff iteration": 17, - "Etot": -442.25943375679475, - "delta_E": 0.004010714231071676 + "Etot": -442.25943375679446, + "delta_E": 0.004010714231168277 }, { "iteration": 18, "eff iteration": 18, - "Etot": -442.2602789363185, - "delta_E": 0.0018033962312639787 + "Etot": -442.26027893631823, + "delta_E": 0.001803396230780623 }, { "iteration": 19, "eff iteration": 19, "Etot": -442.26069032001135, - "delta_E": 0.0008451795236476064 + "delta_E": 0.0008451795237442613 }, { "iteration": 20, "eff iteration": 20, "Etot": -442.2608873819229, - "delta_E": 0.0004113836930678432 + "delta_E": 0.000411383693164498 }, { "iteration": 21, "eff iteration": 21, "Etot": -442.26098323817826, - "delta_E": 0.00019706191133830192 + "delta_E": 0.00019706191153164967 }, { "iteration": 22, "eff iteration": 22, - "Etot": -442.26102758062734, - "delta_E": 9.585625545456685e-05 + "Etot": -442.2610275806276, + "delta_E": 9.585625535789296e-05 }, { "iteration": 23, "eff iteration": 23, "Etot": -442.2610480706239, - "delta_E": 4.434244898677507e-05 + "delta_E": 4.434244937347061e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -442.2610589529307, - "delta_E": 2.0489996735572408e-05 + "Etot": -442.26105895293114, + "delta_E": 2.048999644554967e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -442.2610636190076, - "delta_E": 1.0882306673699029e-05 + "Etot": -442.2610636190073, + "delta_E": 1.088230715707035e-05 }, { "iteration": 26, "eff iteration": 26, "Etot": -442.2610651666637, - "delta_E": 4.666077014363219e-06 + "delta_E": 4.666076047620575e-06 }, { "iteration": 27, "eff iteration": 27, "Etot": -442.26106564180714, - "delta_E": 1.547656128994263e-06 + "delta_E": 1.5476564190170292e-06 }, { "iteration": 28, "eff iteration": 28, - "Etot": -442.26106579682903, + "Etot": -442.26106579682875, "delta_E": 4.751434291648788e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -442.26106584623403, - "delta_E": 1.5502190601865587e-07 + "Etot": -442.2610658462346, + "delta_E": 1.5502180934439962e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -442.2610658620373, - "delta_E": 4.94049916673643e-08 + "Etot": -442.2610658620365, + "delta_E": 4.94057650614089e-08 }, { "iteration": 31, "eff iteration": 31, - "Etot": -442.26106586584723, - "delta_E": 1.5803050552961837e-08 + "Etot": -442.26106586584694, + "delta_E": 1.580189046189385e-08 } ], "empty": [] @@ -421,38 +421,38 @@ ], "complex128", [ - -12.956955982072733, - 4.100867168970131e-16, - -1.076593983552418, - -3.1199023594194797, - 0.7264919320525685, - 1.9113676247854665, - 3.214660886117265, - 2.689313604022867, - -1.076593983552418, - 3.1199023594194797, - -21.125763369711123, - 8.703279243497762e-17, - 4.674751572517149, - 4.325688929753299, - 4.3334348073958395, - -3.0767120331863564, - 0.7264919320525685, - -1.9113676247854665, - 4.674751572517149, - -4.325688929753299, - -11.807457825696181, - 1.852765886412405e-15, - -1.012937269850604, - 4.031766566958846, - 3.214660886117265, - -2.689313604022867, - 4.3334348073958395, - 3.0767120331863564, - -1.012937269850604, - -4.031766566958846, - -13.239606868733482, - 1.7701584902029347e-16 + -12.956955988245179, + 5.5464966026358605e-16, + -1.076593984172038, + -3.119902358614809, + 0.7264919314828739, + 1.9113676251248364, + 3.214660886441075, + 2.6893136033225638, + -1.076593984172038, + 3.119902358614809, + -21.12576337555212, + -4.1229941500976676e-16, + 4.674751571899137, + 4.3256889308869395, + 4.3334348082485, + -3.0767120342099377, + 0.7264919314828739, + -1.9113676251248364, + 4.674751571899137, + -4.3256889308869395, + -11.80745783291313, + 2.460520301382079e-15, + -1.0129372692434715, + 4.0317665679236665, + 3.214660886441075, + -2.6893136033225638, + 4.3334348082485, + 3.0767120342099377, + -1.0129372692434715, + -4.0317665679236665, + -13.239606876291056, + 8.577893017108386e-16 ] ] }, @@ -464,38 +464,38 @@ ], "complex128", [ - -7.9276038388061165, - 8.758596696316603e-16, - 1.2614883204560565, - -1.321652856695125, - 2.38453727405865, - -2.678979296461218, - -1.221070178945371, - 0.6938469823115463, - 1.2614883204560565, - 1.321652856695125, - -12.644395459818126, - 7.021628677804975e-16, - -5.0213940274687845, - 1.539039953024342, - 2.7732110048855403, - 0.9073449543960341, - 2.38453727405865, - 2.678979296461218, - -5.0213940274687845, - -1.539039953024342, - -24.592515012629402, - 8.9688030170282e-16, - 4.1843251516727, - 0.3464316490533082, - -1.221070178945371, - -0.6938469823115463, - 2.7732110048855403, - -0.9073449543960341, - 4.1843251516727, - -0.3464316490533082, - -13.965273125732262, - -1.814412452458008e-16 + -7.92760384460428, + 2.906010188083151e-16, + 1.2614883194922928, + -1.3216528573154867, + 2.384537274407674, + -2.678979297073767, + -1.2210701791806404, + 0.693846981778125, + 1.2614883194922928, + 1.3216528573154867, + -12.644395466081416, + 1.8734177354647724e-15, + -5.021394028368856, + 1.5390399524913776, + 2.773211004783326, + 0.9073449543256094, + 2.384537274407674, + 2.678979297073767, + -5.021394028368856, + -1.5390399524913776, + -24.592515018519787, + 1.7052526788954935e-15, + 4.184325151793069, + 0.34643164921640374, + -1.2210701791806404, + -0.693846981778125, + 2.773211004783326, + -0.9073449543256094, + 4.184325151793069, + -0.34643164921640374, + -13.965273130607745, + 8.998305658531586e-16 ] ] } @@ -522,5 +522,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json index 0753cac48..f337dc6c2 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -237,7 +237,7 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -111.68538678323291, + "Etot": -111.68538678323318, "delta_E": 603.5428020224165 }, { @@ -255,8 +255,8 @@ { "iteration": 6, "eff iteration": 6, - "Etot": -411.6066571652426, - "delta_E": 86.31193967133956 + "Etot": -411.6066571652424, + "delta_E": 86.31193967134227 }, { "iteration": 7, @@ -274,7 +274,7 @@ "iteration": 9, "eff iteration": 9, "Etot": -449.53602765431765, - "delta_E": 11.10513610276111 + "delta_E": 11.105136102761382 }, { "iteration": 10, @@ -285,14 +285,14 @@ { "iteration": 11, "eff iteration": 11, - "Etot": -454.4360447364728, - "delta_E": 3.1764565477271116 + "Etot": -454.4360447364731, + "delta_E": 3.17645654772684 }, { "iteration": 12, "eff iteration": 12, "Etot": -455.359638237801, - "delta_E": 1.7235605344280942 + "delta_E": 1.723560534428285 }, { "iteration": 13, @@ -304,127 +304,127 @@ "iteration": 14, "eff iteration": 14, "Etot": -456.18682364789754, - "delta_E": 0.5360816546593837 + "delta_E": 0.536081654659302 }, { "iteration": 15, "eff iteration": 15, - "Etot": -456.3487798509656, - "delta_E": 0.2911037554370692 + "Etot": -456.3487798509659, + "delta_E": 0.2911037554372597 }, { "iteration": 16, "eff iteration": 16, - "Etot": -456.43319400888663, + "Etot": -456.4331940088869, "delta_E": 0.16195620306816153 }, { "iteration": 17, "eff iteration": 17, - "Etot": -456.47585212286356, + "Etot": -456.47585212286384, "delta_E": 0.08441415792109198 }, { "iteration": 18, "eff iteration": 18, "Etot": -456.49651713183096, - "delta_E": 0.04265811397694683 + "delta_E": 0.0426581139768516 }, { "iteration": 19, "eff iteration": 19, - "Etot": -456.5067931365407, + "Etot": -456.50679313654035, "delta_E": 0.020665008967285424 }, { "iteration": 20, "eff iteration": 20, "Etot": -456.51194237583144, - "delta_E": 0.01027600470964061 + "delta_E": 0.010276004709447136 }, { "iteration": 21, "eff iteration": 21, - "Etot": -456.5151792989089, - "delta_E": 0.005149239290747633 + "Etot": -456.5151792989092, + "delta_E": 0.005149239290941107 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.51657266508846, + "Etot": -456.51657266508874, "delta_E": 0.0032369230776753766 }, { "iteration": 23, "eff iteration": 23, "Etot": -456.5169591276376, - "delta_E": 0.0013933661794381575 + "delta_E": 0.0013933661795348124 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.5170981768832, - "delta_E": 0.0003864625490700797 + "Etot": -456.5170981768835, + "delta_E": 0.0003864625488767428 }, { "iteration": 25, "eff iteration": 25, "Etot": -456.51714246180717, - "delta_E": 0.00013904924580119011 + "delta_E": 0.000139049245897864 }, { "iteration": 26, "eff iteration": 26, "Etot": -456.51715589263466, - "delta_E": 4.428492384100058e-05 + "delta_E": 4.428492374432669e-05 }, { "iteration": 27, "eff iteration": 27, - "Etot": -456.51715997638445, - "delta_E": 1.3430827601434635e-05 + "Etot": -456.5171599763838, + "delta_E": 1.3430827408086053e-05 }, { "iteration": 28, "eff iteration": 28, "Etot": -456.5171612998354, - "delta_E": 4.083749581162421e-06 + "delta_E": 4.083749194465254e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.5171618136565, - "delta_E": 1.3234510320360533e-06 + "Etot": -456.51716181365623, + "delta_E": 1.3234517087558228e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.5171620462665, - "delta_E": 5.138210587251613e-07 + "Etot": -456.517162046266, + "delta_E": 5.138208653766597e-07 }, { "iteration": 31, "eff iteration": 31, "Etot": -456.51716214550754, - "delta_E": 2.326101500953972e-07 + "delta_E": 2.326095700498624e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -456.5171621871654, - "delta_E": 9.92409571665426e-08 + "Etot": -456.5171621871659, + "delta_E": 9.924173056058718e-08 }, { "iteration": 33, "eff iteration": 33, - "Etot": -456.5171622014884, - "delta_E": 4.165780684007199e-08 + "Etot": -456.517162201489, + "delta_E": 4.165829021135055e-08 }, { "iteration": 34, "eff iteration": 34, - "Etot": -456.5171622063203, - "delta_E": 1.4323064372782917e-08 + "Etot": -456.51716220631977, + "delta_E": 1.4322967698527476e-08 } ], "empty": [] @@ -439,38 +439,38 @@ ], "complex128", [ - -13.111019569465675, - -1.6215389336296466e-15, - -4.134284292217341, - 1.2926036220248374, - 5.745118147994666, - 2.1462902021808343, - 0.6320054365279332, - 0.4159811947674308, - -4.134284292217341, - -1.2926036220248374, - -15.505510361596777, - -4.781041349255138e-16, - 2.071965385577677, - 3.5205592365500467, - -0.39222028160684463, - 2.191275611033262, - 5.745118147994666, - -2.1462902021808343, - 2.071965385577677, - -3.5205592365500467, - -18.58790945840373, - -1.435533998526291e-15, - -3.463033995755342, - -1.2596299562961935, - 0.6320054365279332, - -0.4159811947674308, - -0.39222028160684463, - -2.191275611033262, - -3.463033995755342, - 1.2596299562961935, - -9.457369700944113, - -2.5409149994787955e-16 + -13.111019570125109, + -1.315817811050848e-15, + -4.134284292378408, + 1.292603621729464, + 5.745118147849529, + 2.146290202747019, + 0.6320054367129393, + 0.41598119472834494, + -4.134284292378408, + -1.292603621729464, + -15.505510362089927, + 8.782567592538101e-16, + 2.0719653855435176, + 3.5205592367944534, + -0.392220281361611, + 2.191275610874779, + 5.745118147849529, + -2.146290202747019, + 2.0719653855435176, + -3.5205592367944534, + -18.58790945914207, + -1.0886474714748046e-15, + -3.463033995888229, + -1.2596299557376145, + 0.6320054367129393, + -0.41598119472834494, + -0.392220281361611, + -2.191275610874779, + -3.463033995888229, + 1.2596299557376145, + -9.45736970152608, + 4.130369810473513e-17 ] ] }, @@ -482,38 +482,38 @@ ], "complex128", [ - -13.794601845022248, - 3.982856602956603e-16, - 0.7970553240522193, - -3.5368909125281394, - 6.532306434927313, - 2.1404760179868347, - -1.198290388440789, - -0.9676255349217803, - 0.7970553240522193, - 3.5368909125281394, - -15.500397580706332, - -8.225705234161761e-16, - -1.7767362647326723, - -4.951202462398778, - -1.8101594824726297, - 3.000232926164757, - 6.532306434927313, - -2.1404760179868347, - -1.7767362647326723, - 4.951202462398778, - -15.674973167025282, - -1.1229442922224865e-15, - 0.5801084536747502, - 2.504503535491179, - -1.198290388440789, - 0.9676255349217803, - -1.8101594824726297, - -3.000232926164757, - 0.5801084536747502, - -2.504503535491179, - -11.691843641673687, - -1.0985585151048472e-15 + -13.794601845236336, + 8.614771318987614e-16, + 0.7970553236892632, + -3.536890912785511, + 6.532306435016839, + 2.1404760179445144, + -1.1982903882047495, + -0.9676255348775675, + 0.7970553236892632, + 3.536890912785511, + -15.500397581002503, + -1.9117711694191693e-15, + -1.7767362646416407, + -4.951202462347298, + -1.8101594825994078, + 3.0002329258133327, + 6.532306435016839, + -2.1404760179445144, + -1.7767362646416407, + 4.951202462347298, + -15.674973167550991, + -1.0089903394156728e-15, + 0.5801084538405374, + 2.5045035354816982, + -1.1982903882047495, + 0.9676255348775675, + -1.8101594825994078, + -3.0002329258133327, + 0.5801084538405374, + -2.5045035354816982, + -11.69184364219971, + -9.573607167847537e-16 ] ] } @@ -540,5 +540,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json index 76504d9e0..bb1a2f4be 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -237,7 +237,7 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -119.70024918301304, + "Etot": -119.70024918301279, "delta_E": 602.7296264676955 }, { @@ -274,25 +274,25 @@ "iteration": 9, "eff iteration": 9, "Etot": -446.9923200271183, - "delta_E": 9.830242273648022 + "delta_E": 9.830242273647748 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.1562616380154, + "Etot": -451.1562616380151, "delta_E": 6.561951218624422 }, { "iteration": 11, "eff iteration": 11, - "Etot": -453.5551604992409, + "Etot": -453.5551604992412, "delta_E": 4.163941610896824 }, { "iteration": 12, "eff iteration": 12, "Etot": -454.8943687608743, - "delta_E": 2.3988988612256907 + "delta_E": 2.398898861225909 }, { "iteration": 13, @@ -304,19 +304,19 @@ "iteration": 14, "eff iteration": 14, "Etot": -456.0556793148717, - "delta_E": 0.7579091485304981 + "delta_E": 0.7579091485303076 }, { "iteration": 15, "eff iteration": 15, "Etot": -456.2734931357948, - "delta_E": 0.40340140546695963 + "delta_E": 0.40340140546715014 }, { "iteration": 16, "eff iteration": 16, "Etot": -456.3882799503214, - "delta_E": 0.21781382092307594 + "delta_E": 0.2178138209229807 }, { "iteration": 17, @@ -327,104 +327,104 @@ { "iteration": 18, "eff iteration": 18, - "Etot": -456.4848780998146, + "Etot": -456.48487809981486, "delta_E": 0.06236626339989568 }, { "iteration": 19, "eff iteration": 19, "Etot": -456.5029557160927, - "delta_E": 0.03423188609338153 + "delta_E": 0.03423188609357473 }, { "iteration": 20, "eff iteration": 20, - "Etot": -456.51237539280845, - "delta_E": 0.018077616278126648 + "Etot": -456.51237539280874, + "delta_E": 0.01807761627793345 }, { "iteration": 21, "eff iteration": 21, "Etot": -456.5193544246344, - "delta_E": 0.009419676715855169 + "delta_E": 0.009419676716145242 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.52240601029416, - "delta_E": 0.00697903182572733 + "Etot": -456.522406010294, + "delta_E": 0.00697903182553413 }, { "iteration": 23, "eff iteration": 23, - "Etot": -456.52310380699026, - "delta_E": 0.0030515856597797954 + "Etot": -456.52310380699083, + "delta_E": 0.0030515856595865944 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.523355600962, - "delta_E": 0.0006977966962764698 + "Etot": -456.52335560096145, + "delta_E": 0.0006977966967598528 }, { "iteration": 25, "eff iteration": 25, "Etot": -456.52343344383286, - "delta_E": 0.0002517939716817728 + "delta_E": 0.00025179397081170245 }, { "iteration": 26, "eff iteration": 26, - "Etot": -456.52345979974444, - "delta_E": 7.784287091849916e-05 + "Etot": -456.52345979974365, + "delta_E": 7.78428714018713e-05 }, { "iteration": 27, "eff iteration": 27, - "Etot": -456.5234694464149, - "delta_E": 2.6355911374880214e-05 + "Etot": -456.5234694464151, + "delta_E": 2.635591079483474e-05 }, { "iteration": 28, "eff iteration": 28, "Etot": -456.5234729359404, - "delta_E": 9.64667047520234e-06 + "delta_E": 9.646671345270827e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.523474164714, - "delta_E": 3.4895257040806785e-06 + "Etot": -456.5234741647137, + "delta_E": 3.4895253173835124e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.5234746263665, - "delta_E": 1.228773583108802e-06 + "Etot": -456.5234746263657, + "delta_E": 1.2287733897603005e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -456.5234748150881, - "delta_E": 4.6165244011072655e-07 + "Etot": -456.5234748150875, + "delta_E": 4.616520534136961e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -456.5234748833068, + "Etot": -456.5234748833065, "delta_E": 1.8872158480554672e-07 }, { "iteration": 33, "eff iteration": 33, - "Etot": -456.5234749075562, - "delta_E": 6.821867189065963e-08 + "Etot": -456.5234749075551, + "delta_E": 6.821905858768192e-08 }, { "iteration": 34, "eff iteration": 34, - "Etot": -456.52347491545754, - "delta_E": 2.4249286923062002e-08 + "Etot": -456.52347491545726, + "delta_E": 2.4248706877528006e-08 } ], "empty": [] @@ -439,38 +439,38 @@ ], "complex128", [ - -22.161088665182085, - -2.150004999558981e-16, - 1.8854563588250453, - 5.524051466477023, - 2.2807638388830505, - 3.619414744230224, - 2.3025801323127593, - -0.7389531831117566, - 1.8854563588250453, - -5.524051466477023, - -14.700163609383697, - -5.5464966026358605e-16, - 0.4627586305171689, - 2.1623534320447932, - 0.46103679972780354, - 0.6000956309665503, - 2.2807638388830505, - -3.619414744230224, - 0.4627586305171689, - -2.1623534320447932, - -9.831671103790667, - 2.3012060372638147e-16, - -0.25391445101698873, - 0.8667005660711081, - 2.3025801323127593, - 0.7389531831117566, - 0.46103679972780354, - -0.6000956309665503, - -0.25391445101698873, - -0.8667005660711081, - -10.0868611196207, - 6.173427734582734e-16 + -22.161088665349627, + -4.3110734896817295e-16, + 1.8854563586431734, + 5.524051466709446, + 2.2807638387257216, + 3.6194147442489024, + 2.302580132421717, + -0.7389531830773334, + 1.8854563586431734, + -5.524051466709446, + -14.700163609375682, + 9.824379620626287e-16, + 0.46275863080491025, + 2.1623534317308732, + 0.46103679977823164, + 0.6000956308954728, + 2.2807638387257216, + -3.6194147442489024, + 0.46275863080491025, + -2.1623534317308732, + -9.831671104023568, + 7.678062451255229e-16, + -0.2539144511958605, + 0.8667005661623408, + 2.302580132421717, + 0.7389531830773334, + 0.46103679977823164, + -0.6000956308954728, + -0.2539144511958605, + -0.8667005661623408, + -10.08686111957861, + 1.0539818677083307e-15 ] ] }, @@ -482,38 +482,38 @@ ], "complex128", [ - -17.920914724883314, - 1.0030898111149962e-16, - 4.0280281245716205, - 3.1621138383918104, - 5.5979594377312045, - 0.4462434659872157, - -1.5810938431209824, - 3.2510501547674027, - 4.0280281245716205, - -3.1621138383918104, - -10.370741580993245, - 5.900528300676449e-17, - -0.6013284712478758, - 2.00118351804171, - -0.17062304210378268, - -0.7637634585046132, - 5.5979594377312045, - -0.4462434659872157, - -0.6013284712478758, - -2.00118351804171, - -16.8594107584008, - 3.8648460369430744e-16, - 2.0611372059312156, - -3.6277046624435987, - -1.5810938431209824, - -3.2510501547674027, - -0.17062304210378268, - 0.7637634585046132, - 2.0611372059312156, - 3.6277046624435987, - -11.628713517087533, - 5.767766413911228e-16 + -17.920914725068297, + -5.23856278194431e-16, + 4.028028124663499, + 3.162113837962461, + 5.597959438031667, + 0.4462434660070501, + -1.5810938428481034, + 3.2510501547458377, + 4.028028124663499, + -3.162113837962461, + -10.370741580607344, + -4.6720198693246735e-16, + -0.6013284711207324, + 2.001183517769283, + -0.17062304192997133, + -0.7637634583608253, + 5.597959438031667, + -0.4462434660070501, + -0.6013284711207324, + -2.001183517769283, + -16.85941075808862, + -5.753015093159538e-17, + 2.061137205760809, + -3.6277046624433895, + -1.5810938428481034, + -3.2510501547458377, + -0.17062304192997133, + 0.7637634583608253, + 2.061137205760809, + 3.6277046624433895, + -11.628713516837962, + 2.684740376807784e-16 ] ] } @@ -540,5 +540,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json index 4c29ee49e..efe958558 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -268,7 +268,7 @@ "iteration": 8, "eff iteration": 8, "Etot": -452.0486238190209, - "delta_E": 14.315557989252357 + "delta_E": 14.31555798925263 }, { "iteration": 9, @@ -280,19 +280,19 @@ "iteration": 10, "eff iteration": 10, "Etot": -455.61201152825623, - "delta_E": 2.444551766563679 + "delta_E": 2.4445517665638694 }, { "iteration": 11, "eff iteration": 11, "Etot": -456.06448226345327, - "delta_E": 1.1188359426716195 + "delta_E": 1.1188359426715107 }, { "iteration": 12, "eff iteration": 12, "Etot": -456.25623504658523, - "delta_E": 0.45247073519693487 + "delta_E": 0.4524707351970165 }, { "iteration": 13, @@ -304,7 +304,7 @@ "iteration": 14, "eff iteration": 14, "Etot": -456.379933518678, - "delta_E": 0.08543835785122415 + "delta_E": 0.08543835785112619 }, { "iteration": 15, @@ -339,74 +339,74 @@ { "iteration": 20, "eff iteration": 20, - "Etot": -456.4094406108796, - "delta_E": 0.0006163425747783887 + "Etot": -456.4094406108793, + "delta_E": 0.0006163425748750707 }, { "iteration": 21, "eff iteration": 21, "Etot": -456.40955825661433, - "delta_E": 0.0002682840139541713 + "delta_E": 0.0002682840137608208 }, { "iteration": 22, "eff iteration": 22, - "Etot": -456.4096086452757, - "delta_E": 0.00011764573487063939 + "Etot": -456.40960864527597, + "delta_E": 0.00011764573506398715 }, { "iteration": 23, "eff iteration": 23, "Etot": -456.4096275899693, - "delta_E": 5.038866130627139e-05 + "delta_E": 5.0388661596293035e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -456.4096353072906, - "delta_E": 1.894469375463573e-05 + "Etot": -456.40963530729107, + "delta_E": 1.8944693367938562e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -456.4096380425617, - "delta_E": 7.71732118296905e-06 + "Etot": -456.40963804256205, + "delta_E": 7.717321569665944e-06 }, { "iteration": 26, "eff iteration": 26, "Etot": -456.4096389508989, - "delta_E": 2.7352711311193125e-06 + "delta_E": 2.735271034445157e-06 }, { "iteration": 27, "eff iteration": 27, - "Etot": -456.409639241926, - "delta_E": 9.083372885860709e-07 + "Etot": -456.40963924192556, + "delta_E": 9.083369018890405e-07 }, { "iteration": 28, "eff iteration": 28, - "Etot": -456.40963934887657, - "delta_E": 2.91027019202838e-07 + "Etot": -456.4096393488761, + "delta_E": 2.910266325058075e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.40963938853014, + "Etot": -456.40963938852985, "delta_E": 1.0695053570837206e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.40963940256955, - "delta_E": 3.965365284560587e-08 + "Etot": -456.40963940256984, + "delta_E": 3.965384619411838e-08 }, { "iteration": 31, "eff iteration": 31, - "Etot": -456.40963940791903, - "delta_E": 1.4039228758111702e-08 + "Etot": -456.4096394079193, + "delta_E": 1.4039905477901408e-08 } ], "empty": [] @@ -421,38 +421,38 @@ ], "complex128", [ - -15.456935505843225, - -2.1610684901227493e-16, - -1.5231840912062728, - 0.059736447830954206, - 6.162403719320282, - 2.8863638200217014, - 2.782074004551721, - -0.25765694659784444, - -1.5231840912062728, - -0.059736447830954206, - -13.41180243864596, - -3.0682747163517545e-16, - 4.188225444372387, - 0.5805308548601135, - 1.0975629552611519, - -2.553299274876527, - 6.162403719320282, - -2.8863638200217014, - 4.188225444372387, - -0.5805308548601135, - -17.99714567714161, - 1.7141034713465082e-15, - -3.5977222677107332, - 1.5380263174969144, - 2.782074004551721, - 0.25765694659784444, - 1.0975629552611519, - 2.553299274876527, - -3.5977222677107332, - -1.5380263174969144, - -9.985232756408653, - -5.959533583683213e-16 + -15.456935506784923, + -1.0178411318666873e-16, + -1.5231840911572339, + 0.05973644769803871, + 6.162403719607953, + 2.886363819721579, + 2.78207400422027, + -0.25765694670521666, + -1.5231840911572339, + -0.05973644769803871, + -13.411802439950788, + -2.950264150338223e-17, + 4.188225444599278, + 0.5805308545053165, + 1.0975629549865376, + -2.5532992747254974, + 6.162403719607953, + -2.886363819721579, + 4.188225444599278, + -0.5805308545053165, + -17.99714567853742, + -1.4131765280120094e-15, + -3.5977222676799765, + 1.5380263173376554, + 2.78207400422027, + 0.25765694670521666, + 1.0975629549865376, + 2.5532992747254974, + -3.5977222676799765, + -1.5380263173376554, + -9.985232757637101, + -3.503438678526643e-18 ] ] }, @@ -464,38 +464,38 @@ ], "complex128", [ - -17.354028679003928, - 2.1610684901227493e-16, - 3.1870715391051934, - -1.435590892153754, - 2.072343673228049, - -0.2324340877154323, - 5.8024412176773135, - 4.229416751490969, - 3.1870715391051934, - 1.435590892153754, - -11.792149979618891, - 9.912887545136434e-16, - -3.896589226573356, - -0.1377904026020581, - -2.213903749385113, - -1.1489638959677082, - 2.072343673228049, - 0.2324340877154323, - -3.896589226573356, - 0.1377904026020581, - -11.304362859320813, - -1.0974982639258193e-15, - -2.983585986179512, - -1.2665452613542663, - 5.8024412176773135, - -4.229416751490969, - -2.213903749385113, - 1.1489638959677082, - -2.983585986179512, - 1.2665452613542663, - -16.400557909997904, - 1.1624040752332602e-15 + -17.35402868098996, + -7.611681507872617e-16, + 3.1870715390942137, + -1.4355908921396734, + 2.072343673583031, + -0.23243408767285348, + 5.802441218036695, + 4.229416751139648, + 3.1870715390942137, + 1.4355908921396734, + -11.792149980718827, + 1.1801056601352897e-16, + -3.89658922635015, + -0.13779040273150414, + -2.213903749380855, + -1.1489638957002803, + 2.072343673583031, + 0.23243408767285348, + -3.89658922635015, + 0.13779040273150414, + -11.304362861040978, + -8.850792451014671e-17, + -2.9835859863110303, + -1.2665452616134518, + 5.802441218036695, + -4.229416751139648, + -2.213903749380855, + 1.1489638957002803, + -2.9835859863110303, + 1.2665452616134518, + -16.40055791164557, + -1.9678261882755956e-15 ] ] } @@ -522,5 +522,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json index d817439c0..90de38fd2 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_30d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 30.0, "ecutrho": 120.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -232,7 +232,7 @@ { "iteration": 2, "eff iteration": 2, - "Etot": 268.9355436982736 + "Etot": 268.9355436982733 }, { "iteration": 3, @@ -262,7 +262,7 @@ "iteration": 7, "eff iteration": 7, "Etot": -436.91408141136003, - "delta_E": 45.46865414230314 + "delta_E": 45.468654142305866 }, { "iteration": 8, @@ -274,13 +274,13 @@ "iteration": 9, "eff iteration": 9, "Etot": -450.455401893604, - "delta_E": 8.917084653813637 + "delta_E": 8.917084653813365 }, { "iteration": 10, "eff iteration": 10, "Etot": -453.3200994566367, - "delta_E": 4.624235828430328 + "delta_E": 4.6242358284306 }, { "iteration": 11, @@ -292,25 +292,25 @@ "iteration": 12, "eff iteration": 12, "Etot": -455.76016267142654, - "delta_E": 1.6361222471914998 + "delta_E": 1.636122247191418 }, { "iteration": 13, "eff iteration": 13, - "Etot": -456.1380728108235, - "delta_E": 0.8039409675982226 + "Etot": -456.1380728108233, + "delta_E": 0.803940967598522 }, { "iteration": 14, "eff iteration": 14, "Etot": -456.3082685908766, - "delta_E": 0.3779101393969568 + "delta_E": 0.3779101393966847 }, { "iteration": 15, "eff iteration": 15, "Etot": -456.3921233199517, - "delta_E": 0.1701957800533002 + "delta_E": 0.17019578005339542 }, { "iteration": 16, @@ -334,13 +334,13 @@ "iteration": 19, "eff iteration": 19, "Etot": -456.46582027452797, - "delta_E": 0.009574947275600008 + "delta_E": 0.009574947275503409 }, { "iteration": 20, "eff iteration": 20, - "Etot": -456.4680503683096, - "delta_E": 0.004652445121614509 + "Etot": -456.4680503683099, + "delta_E": 0.004652445121904583 }, { "iteration": 21, @@ -351,68 +351,68 @@ { "iteration": 22, "eff iteration": 22, - "Etot": -456.4699117465483, - "delta_E": 0.0013341123026915644 + "Etot": -456.46991174654886, + "delta_E": 0.0013341123024982276 }, { "iteration": 23, "eff iteration": 23, "Etot": -456.47004346852276, - "delta_E": 0.000527265935996172 + "delta_E": 0.000527265936382873 }, { "iteration": 24, "eff iteration": 24, "Etot": -456.4700863000649, - "delta_E": 0.000131721974400796 + "delta_E": 0.00013172197411077163 }, { "iteration": 25, "eff iteration": 25, - "Etot": -456.4700992168525, - "delta_E": 4.283154202928754e-05 + "Etot": -456.47009921685196, + "delta_E": 4.283154212596142e-05 }, { "iteration": 26, "eff iteration": 26, "Etot": -456.4701037526522, - "delta_E": 1.2916787672194721e-05 + "delta_E": 1.2916787092148971e-05 }, { "iteration": 27, "eff iteration": 27, - "Etot": -456.4701054018697, - "delta_E": 4.535799850827735e-06 + "Etot": -456.4701054018692, + "delta_E": 4.535800044176318e-06 }, { "iteration": 28, "eff iteration": 28, - "Etot": -456.4701059241174, - "delta_E": 1.649217268297087e-06 + "Etot": -456.47010592411687, + "delta_E": 1.6492169782743211e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -456.4701061132915, + "Etot": -456.47010611329176, "delta_E": 5.222476702213685e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -456.47010618474286, - "delta_E": 1.8917411699637771e-07 + "Etot": -456.4701061847426, + "delta_E": 1.8917498706467854e-07 }, { "iteration": 31, "eff iteration": 31, - "Etot": -456.4701062103357, - "delta_E": 7.145155567479524e-08 + "Etot": -456.4701062103354, + "delta_E": 7.145078228075066e-08 }, { "iteration": 32, "eff iteration": 32, - "Etot": -456.47010621846323, - "delta_E": 2.5592769054223084e-08 + "Etot": -456.4701062184635, + "delta_E": 2.5592962402734504e-08 } ], "empty": [] @@ -427,38 +427,38 @@ ], "complex128", [ - -11.982402872571353, - -2.6220472636130967e-15, - 2.015279431580638, - -0.21701858951150185, - -0.19268946504442894, - -0.8226866735339606, - 0.4544570006827379, - 1.4179936247859783, - 2.015279431580638, - 0.21701858951150185, - -13.79646798879196, - 1.026691924317702e-15, - 4.280518291307258, - 6.05946013320102, - 0.37569483619495864, - -2.9601564788754753, - -0.19268946504442894, - 0.8226866735339606, - 4.280518291307258, - -6.05946013320102, - -21.40624857203111, - -6.815110187281297e-16, - -0.10080240292264198, - 2.1794976793470506, - 0.4544570006827379, - -1.4179936247859783, - 0.37569483619495864, - 2.9601564788754753, - -0.10080240292264198, - -2.1794976793470506, - -9.688091099443591, - -9.204824149055259e-16 + -11.982402872941009, + -1.9959458934585066e-15, + 2.01527943173765, + -0.21701858966924753, + -0.19268946491990582, + -0.8226866735018016, + 0.45445700069031786, + 1.4179936249635194, + 2.01527943173765, + 0.21701858966924753, + -13.796467988213996, + -9.647363771605991e-16, + 4.280518291220321, + 6.059460133550393, + 0.3756948367304648, + -2.9601564784384227, + -0.19268946491990582, + 0.8226866735018016, + 4.280518291220321, + -6.059460133550393, + -21.406248571947458, + 1.4751320751691122e-17, + -0.10080240378266075, + 2.1794976800396433, + 0.45445700069031786, + -1.4179936249635194, + 0.3756948367304648, + 2.9601564784384227, + -0.10080240378266075, + -2.1794976800396433, + -9.68809109977159, + -7.37566037584556e-17 ] ] }, @@ -470,38 +470,38 @@ ], "complex128", [ - -11.315467959549537, - -4.838433206554687e-16, - -2.1407288755565035, - 4.036044258300768, - 0.05307924811481954, - -2.258011320251011, - 1.4461116878304507, - -3.00167120430988, - -2.1407288755565035, - -4.036044258300768, - -19.081785692760317, - -1.443416735552976e-15, - 1.6569765425453507, - -0.39626723649704243, - 6.421298111495905, - 0.08393767958340095, - 0.05307924811481954, - 2.258011320251011, - 1.6569765425453507, - 0.39626723649704243, - -10.773217281254581, - -1.5577394713785824e-15, - -1.5581912054621285, - 2.7758014890571694, - 1.4461116878304507, - 3.00167120430988, - 6.421298111495905, - -0.08393767958340095, - -1.5581912054621285, - -2.7758014890571694, - -15.702747856542816, - 8.260739620947026e-17 + -11.315467960389084, + -5.428486036622332e-16, + -2.1407288757065013, + 4.036044258387153, + 0.05307924803256976, + -2.2580113198201004, + 1.4461116878809166, + -3.0016712042269833, + -2.1407288757065013, + -4.036044258387153, + -19.08178569337008, + -2.079936225988448e-15, + 1.6569765427114576, + -0.39626723627493166, + 6.421298111913445, + 0.08393767975564553, + 0.05307924803256976, + 2.2580113198201004, + 1.6569765427114576, + 0.39626723627493166, + -10.773217282017704, + -5.428486036622332e-16, + -1.55819120558837, + 2.7758014893017564, + 1.4461116878809166, + 3.0016712042269833, + 6.421298111913445, + -0.08393767975564553, + -1.55819120558837, + -2.7758014893017564, + -15.70274785729031, + 1.357121509155583e-16 ] ] } @@ -528,5 +528,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json index 5915cdf61..2403e63d6 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -274,13 +274,13 @@ "iteration": 9, "eff iteration": 9, "Etot": -458.08572849762027, - "delta_E": 6.2163487719974295 + "delta_E": 6.216348771997158 }, { "iteration": 10, "eff iteration": 10, "Etot": -460.45739738642493, - "delta_E": 3.567116449729066 + "delta_E": 3.567116449729338 }, { "iteration": 11, @@ -298,7 +298,7 @@ "iteration": 13, "eff iteration": 13, "Etot": -462.828410564881, - "delta_E": 0.6744371339443637 + "delta_E": 0.6744371339442549 }, { "iteration": 14, @@ -321,104 +321,104 @@ { "iteration": 17, "eff iteration": 17, - "Etot": -463.192228515222, - "delta_E": 0.048804669130438634 + "Etot": -463.19222851522227, + "delta_E": 0.0488046691305366 }, { "iteration": 18, "eff iteration": 18, "Etot": -463.20363674580625, - "delta_E": 0.02453507894556999 + "delta_E": 0.02453507894566659 }, { "iteration": 19, "eff iteration": 19, "Etot": -463.2093204777265, - "delta_E": 0.011408230584058321 + "delta_E": 0.011408230583961721 }, { "iteration": 20, "eff iteration": 20, - "Etot": -463.21250840516205, + "Etot": -463.21250840516234, "delta_E": 0.005683731920375495 }, { "iteration": 21, "eff iteration": 21, "Etot": -463.2146150539704, - "delta_E": 0.003187927435645767 + "delta_E": 0.0031879274357423672 }, { "iteration": 22, "eff iteration": 22, "Etot": -463.2156404552682, - "delta_E": 0.0021066488082202056 + "delta_E": 0.002106648808026869 }, { "iteration": 23, "eff iteration": 23, - "Etot": -463.21594966863825, - "delta_E": 0.0010254012977240809 + "Etot": -463.21594966863796, + "delta_E": 0.0010254012978207628 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.2160648741183, - "delta_E": 0.00030921337003023933 + "Etot": -463.216064874118, + "delta_E": 0.00030921336983687523 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.21610238249434, - "delta_E": 0.00011520548021523253 + "Etot": -463.21610238249497, + "delta_E": 0.00011520548002188477 }, { "iteration": 26, "eff iteration": 26, "Etot": -463.21611432374976, - "delta_E": 3.75083760928823e-05 + "delta_E": 3.7508376769602205e-05 }, { "iteration": 27, "eff iteration": 27, "Etot": -463.21611790355615, - "delta_E": 1.1941255298737083e-05 + "delta_E": 1.1941254912039915e-05 }, { "iteration": 28, "eff iteration": 28, "Etot": -463.2161188594801, - "delta_E": 3.579806407859596e-06 + "delta_E": 3.579806504534024e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -463.21611911285044, + "Etot": -463.21611911285015, "delta_E": 9.55923837504125e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -463.2161192134901, - "delta_E": 2.5337046313102973e-07 + "Etot": -463.21611921348904, + "delta_E": 2.533699797597512e-07 }, { "iteration": 31, "eff iteration": 31, - "Etot": -463.2161192619784, - "delta_E": 1.0063964029769366e-07 + "Etot": -463.2161192619781, + "delta_E": 1.0063906025216157e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -463.21611928261984, - "delta_E": 4.8488229700766193e-08 + "Etot": -463.2161192826204, + "delta_E": 4.8489003094810796e-08 }, { "iteration": 33, "eff iteration": 33, - "Etot": -463.2161192885511, - "delta_E": 2.064150037540432e-08 + "Etot": -463.21611928855225, + "delta_E": 2.0642273769449737e-08 } ], "empty": [] @@ -433,38 +433,38 @@ ], "complex128", [ - -16.443046947803598, - -1.2155088299393483e-15, - 1.6080854333814874, - 5.5627861855081955, - 3.285632834722746, - 5.312227270690405, - 0.2565521299315293, - -3.1204519401260344, - 1.6080854333814874, - -5.5627861855081955, - -15.36887378069629, - -1.684600829843126e-15, - -1.3583583551260812, - 0.8196183712758179, - 2.171349552829812, - -0.7752456857337062, - 3.285632834722746, - -5.312227270690405, - -1.3583583551260812, - -0.8196183712758179, - -12.764620480924219, - -4.484401508514102e-16, - 1.557048479609561, - 1.577301646307287, - 0.2565521299315293, - 3.1204519401260344, - 2.171349552829812, - 0.7752456857337062, - 1.557048479609561, - -1.577301646307287, - -11.087459902256846, - -8.142729054933498e-16 + -16.443046948920227, + 1.3866241506589654e-16, + 1.6080854331617522, + 5.562786185403157, + 3.2856328347477644, + 5.312227270997728, + 0.2565521302865689, + -3.120451940092755, + 1.6080854331617522, + -5.562786185403157, + -15.368873781881861, + -1.4441543015905607e-15, + -1.3583583554417966, + 0.8196183712130044, + 2.171349552714203, + -0.7752456854675768, + 3.2856328347477644, + -5.312227270997728, + -1.3583583554417966, + -0.8196183712130044, + -12.764620482049883, + -1.0030898111149962e-16, + 1.5570484795864, + 1.5773016462474374, + 0.2565521302865689, + 3.120451940092755, + 2.171349552714203, + 0.7752456854675768, + 1.5570484795864, + -1.5773016462474374, + -11.08745990336724, + -7.714940753134456e-16 ] ] }, @@ -476,38 +476,38 @@ ], "complex128", [ - -11.744221561815552, - -1.1550284148574148e-15, - -1.32347338472333, - 3.6970777941822566, - 0.8414553604360911, - -1.3010956299237404, - -0.7089451538516703, - -2.399255309917502, - -1.32347338472333, - -3.6970777941822566, - -21.93955664632296, - -8.452506790719013e-16, - -2.1989414039102577, - -3.379954225399159, - 4.316630254846681, - -1.0278368534221027, - 0.8414553604360911, - 1.3010956299237404, - -2.1989414039102577, - 3.379954225399159, - -10.110962894371893, - 2.891258867331459e-16, - -0.2748122458507988, - -0.14110057656933145, - -0.7089451538516703, - 2.399255309917502, - 4.316630254846681, - 1.0278368534221027, - -0.2748122458507988, - 0.14110057656933145, - -11.869280194350884, - -1.4161267921623476e-15 + -11.744221562759964, + -1.1742051318346135e-15, + -1.3234733847139117, + 3.697077794346921, + 0.8414553602783259, + -1.3010956297621667, + -0.7089451537580908, + -2.399255309967737, + -1.3234733847139117, + -3.697077794346921, + -21.93955664774002, + -1.973726716576272e-15, + -2.1989414038565083, + -3.3799542252260077, + 4.316630255179675, + -1.0278368533635729, + 0.8414553602783259, + 1.3010956297621667, + -2.1989414038565083, + 3.3799542252260077, + -10.1109628956757, + -7.788697356892912e-16, + -0.2748122457469376, + -0.14110057652122837, + -0.7089451537580908, + 2.399255309967737, + 4.316630255179675, + 1.0278368533635729, + -0.2748122457469376, + 0.14110057652122837, + -11.869280195698794, + -8.083723771926734e-16 ] ] } @@ -534,5 +534,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json index 1ea9d5765..5a0a75ccd 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -243,7 +243,7 @@ { "iteration": 4, "eff iteration": 4, - "Etot": -271.54255458128165, + "Etot": -271.54255458128137, "delta_E": 402.2202332286175 }, { @@ -273,7 +273,7 @@ { "iteration": 9, "eff iteration": 9, - "Etot": -456.29579906342207, + "Etot": -456.29579906342235, "delta_E": 10.887311428704894 }, { @@ -286,13 +286,13 @@ "iteration": 11, "eff iteration": 11, "Etot": -461.27935563515564, - "delta_E": 3.2053383497823384 + "delta_E": 3.205338349782066 }, { "iteration": 12, "eff iteration": 12, "Etot": -462.19888679225835, - "delta_E": 1.778218221951037 + "delta_E": 1.7782182219511458 }, { "iteration": 13, @@ -303,128 +303,128 @@ { "iteration": 14, "eff iteration": 14, - "Etot": -462.9946134860757, + "Etot": -462.994613486076, "delta_E": 0.5270636506243722 }, { "iteration": 15, "eff iteration": 15, - "Etot": -463.1318614701343, - "delta_E": 0.2686630431929426 + "Etot": -463.131861470134, + "delta_E": 0.26866304319303785 }, { "iteration": 16, "eff iteration": 16, "Etot": -463.20104096524443, - "delta_E": 0.13724798405841243 + "delta_E": 0.13724798405821925 }, { "iteration": 17, "eff iteration": 17, - "Etot": -463.23712443102977, - 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"delta_E": 0.0011701819068388557 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.27449450184406, - "delta_E": 0.0003385174338876112 + "Etot": -463.27449450184383, + "delta_E": 0.0003385174333075462 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.27454145486655, - "delta_E": 0.0001361754171631887 + "Etot": -463.27454145486684, + "delta_E": 0.00013617541725986256 }, { "iteration": 26, "eff iteration": 26, - "Etot": -463.2745573653494, - "delta_E": 4.695302250902369e-05 + "Etot": -463.27455736534966, + "delta_E": 4.695302279904806e-05 }, { "iteration": 27, "eff iteration": 27, - "Etot": -463.2745631164783, + "Etot": -463.2745631164789, "delta_E": 1.591048291316065e-05 }, { "iteration": 28, "eff iteration": 28, - "Etot": -463.27456505543034, - "delta_E": 5.751128751851042e-06 + "Etot": -463.2745650554293, + "delta_E": 5.751129138547936e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -463.2745657432131, - "delta_E": 1.938952139398525e-06 + "Etot": -463.27456574321366, + "delta_E": 1.9389503992619286e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -463.27456601350866, - "delta_E": 6.877827081965237e-07 + "Etot": -463.2745660135078, + "delta_E": 6.877843516588828e-07 }, { "iteration": 31, "eff iteration": 31, - "Etot": -463.2745661383866, - "delta_E": 2.7029551509539535e-07 + "Etot": -463.2745661383872, + "delta_E": 2.702943550043258e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -463.274566177051, - "delta_E": 1.2487790635561005e-07 + "Etot": -463.2745661770499, + "delta_E": 1.2487925979518945e-07 }, { "iteration": 33, "eff iteration": 33, - "Etot": -463.2745661880073, - "delta_E": 3.866457853576157e-08 + "Etot": -463.27456618800704, + "delta_E": 3.866264505064735e-08 }, { "iteration": 34, "eff iteration": 34, "Etot": -463.2745661911816, - "delta_E": 1.0956286744531206e-08 + "delta_E": 1.0957156812832331e-08 } ], "empty": [] @@ -439,38 +439,38 @@ ], "complex128", [ - -20.55542336892021, - -3.1272799993585187e-16, - 4.548473533777253, - -1.8710971882274574, - 1.1228614960743573, - 3.2349111063063316, - 3.598966638334271, - -2.4634627104709668, - 4.548473533777253, - 1.8710971882274574, - -10.235962671690764, - 2.212698112753668e-16, - -0.19462645660785066, - 0.02976356619805645, - -1.7914660704859722, - -0.027736065776867838, - 1.1228614960743573, - -3.2349111063063316, - -0.19462645660785066, - -0.02976356619805645, - -12.152479573733093, - -1.0296421884680401e-15, - -0.45127748565251063, - 3.812808992133615, - 3.598966638334271, - 2.4634627104709668, - -1.7914660704859722, - 0.027736065776867838, - -0.45127748565251063, - -3.812808992133615, - -12.825664884910758, - 1.290740565772973e-15 + -20.555422579867123, + -5.406359055494796e-16, + 4.5484735984569244, + -1.8710971178534053, + 1.1228617929317535, + 3.234910976686619, + 3.5989662842569112, + -2.463463070072632, + 4.5484735984569244, + 1.8710971178534053, + -10.235962323689273, + -5.575999244139243e-16, + -0.19462639457315756, + 0.029763629994729045, + -1.7914666359393845, + -0.027735643027621507, + 1.1228617929317535, + -3.234910976686619, + -0.19462639457315756, + -0.029763629994729045, + -12.152478472434632, + -2.7879996220696225e-16, + -0.45127759439894327, + 3.812809100813732, + 3.5989662842569112, + 2.463463070072632, + -1.7914666359393845, + 0.027735643027621507, + -0.45127759439894327, + -3.812809100813732, + -12.82566370176828, + 5.177713583843582e-16 ] ] }, @@ -482,38 +482,38 @@ ], "complex128", [ - -8.978021303793902, - -7.648559809751846e-16, - -0.43719746028923645, - -1.0237724169157634, - -1.1325375506120645, - -0.2251444896559112, - -0.41208540309774466, - -0.9233370270576585, - -0.43719746028923645, - 1.0237724169157634, - -11.099178458715649, - -3.1272799993585187e-16, - 0.937765232327109, - -2.94899647137841, - -1.1168021858821535, - -0.5972786384980515, - -1.1325375506120645, - 0.2251444896559112, - 0.937765232327109, - 2.94899647137841, - -21.640471775964066, - -3.835343395439692e-16, - 5.423290465602427, - -3.701223627641322, - -0.41208540309774466, - 0.9233370270576585, - -1.1168021858821535, - 0.5972786384980515, - 5.423290465602427, - 3.701223627641322, - -14.051865699862422, - -5.812020376166302e-16 + -8.978019486233595, + -2.3749626410222703e-16, + -0.4371977052395634, + -1.023772098322894, + -1.1325369872385112, + -0.22514437445134555, + -0.4120857914548268, + -0.9233372122272114, + -0.4371977052395634, + 1.023772098322894, + -11.099177080042965, + 4.3663909425005725e-16, + 0.9377647528389661, + -2.948996095440989, + -1.1168025467725315, + -0.5972791001554986, + -1.1325369872385112, + 0.22514437445134555, + 0.9377647528389661, + 2.948996095440989, + -21.640471278343533, + 1.7318050562485376e-15, + 5.4232904565421, + -3.70122302738497, + -0.4120857914548268, + 0.9233372122272114, + -1.1168025467725315, + 0.5972791001554986, + 5.4232904565421, + 3.70122302738497, + -14.051864141757, + 2.7142430183111665e-16 ] ] } @@ -540,5 +540,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json index 22fe779fa..48d414487 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -227,7 +227,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1098.627292264184 + "Etot": 1098.6272922641842 }, { "iteration": 2, @@ -243,7 +243,7 @@ { "iteration": 4, "eff iteration": 4, - "Etot": -262.7741866797889, + "Etot": -262.7741866797891, "delta_E": 400.76360693800495 }, { @@ -268,151 +268,151 @@ "iteration": 8, "eff iteration": 8, "Etot": -454.50375789388517, - "delta_E": 21.13654147776831 + "delta_E": 21.13654147776804 }, { "iteration": 9, "eff iteration": 9, "Etot": -458.78948574230225, - "delta_E": 9.483344826222936 + "delta_E": 9.483344826223208 }, { "iteration": 10, "eff iteration": 10, "Etot": -461.03260490879796, - "delta_E": 4.285727848417076 + "delta_E": 4.2857278484173476 }, { "iteration": 11, "eff iteration": 11, "Etot": -462.1888862402244, - "delta_E": 2.2431191664959167 + "delta_E": 2.243119166495726 }, { "iteration": 12, "eff iteration": 12, "Etot": -462.7249832638996, - "delta_E": 1.1562813314264213 + "delta_E": 1.1562813314263123 }, { "iteration": 13, "eff iteration": 13, - "Etot": -462.99479327667245, - "delta_E": 0.5360970236750322 + "Etot": -462.99479327667274, + "delta_E": 0.5360970236753043 }, { "iteration": 14, "eff iteration": 14, - "Etot": -463.1183517395391, - "delta_E": 0.26981001277301975 + "Etot": -463.1183517395388, + "delta_E": 0.26981001277292455 }, { "iteration": 15, "eff iteration": 15, - "Etot": -463.1762936005775, - "delta_E": 0.12355846286648128 + "Etot": -463.17629360057776, + "delta_E": 0.12355846286628808 }, { "iteration": 16, "eff iteration": 16, "Etot": -463.20272283698563, - "delta_E": 0.057941861038472584 + "delta_E": 0.05794186103885898 }, { "iteration": 17, "eff iteration": 17, - "Etot": -463.2153793935383, - "delta_E": 0.02642923640812125 + "Etot": -463.21537939353857, + "delta_E": 0.026429236407831447 }, { "iteration": 18, "eff iteration": 18, "Etot": -463.22081274914854, - "delta_E": 0.012656556552586306 + "delta_E": 0.012656556552876107 }, { "iteration": 19, "eff iteration": 19, - "Etot": -463.2230588121497, - "delta_E": 0.005433355610334663 + "Etot": -463.22305881215, + "delta_E": 0.005433355610141462 }, { "iteration": 20, "eff iteration": 20, - "Etot": -463.22408304230987, + "Etot": -463.2240830423096, "delta_E": 0.002246063001270068 }, { "iteration": 21, "eff iteration": 21, - "Etot": -463.22460720674354, - "delta_E": 0.0010242301599787552 + "Etot": -463.22460720674377, + "delta_E": 0.0010242301597854183 }, { "iteration": 22, "eff iteration": 22, - "Etot": -463.2248402965771, - "delta_E": 0.0005241644338789488 + "Etot": -463.2248402965768, + "delta_E": 0.0005241644341689677 }, { "iteration": 23, "eff iteration": 23, - "Etot": -463.2249186574452, - "delta_E": 0.00023308983344428347 + "Etot": -463.2249186574455, + "delta_E": 0.00023308983286423742 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.2249469465548, - "delta_E": 7.83608682083963e-05 + "Etot": -463.2249469465542, + "delta_E": 7.836086878844233e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.22495548274355, - "delta_E": 2.8289109462581916e-05 + "Etot": -463.22495548274384, + "delta_E": 2.8289108785862012e-05 }, { 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-1.3187680752011862e-15, + 1.6804435472021317, + 1.1415256174411423, + 0.13226413222269762, + 1.0397115520431897, + 0.11537121273132565, + 0.7650471786617948, + 1.6804435472021317, + -1.1415256174411423, + -9.457422680885248, + 4.705671319789468e-16 ] ] } @@ -528,5 +528,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json index 3e4983290..b2e747860 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_40d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 40.0, "ecutrho": 160.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -261,14 +261,14 @@ { "iteration": 7, "eff iteration": 7, - "Etot": -448.7552092663494, + "Etot": -448.7552092663496, "delta_E": 60.903230944525056 }, { "iteration": 8, "eff iteration": 8, "Etot": -458.1023221075079, - "delta_E": 24.468305600071844 + "delta_E": 24.468305600072117 }, { "iteration": 9, @@ -286,61 +286,61 @@ "iteration": 11, "eff iteration": 11, "Etot": -462.91897302013285, - "delta_E": 1.1933740927606562 + "delta_E": 1.1933740927604657 }, { "iteration": 12, "eff iteration": 12, "Etot": -463.1064177780998, - "delta_E": 0.49028677548999694 + "delta_E": 0.4902867754898881 }, { "iteration": 13, "eff iteration": 13, - "Etot": -463.18400487426925, - "delta_E": 0.1874447579668533 + "Etot": -463.1840048742694, + "delta_E": 0.1874447579670465 }, { "iteration": 14, "eff iteration": 14, - "Etot": -463.21493622230145, - "delta_E": 0.07758709616953074 + "Etot": -463.21493622230116, + "delta_E": 0.077587096169626 }, { "iteration": 15, "eff iteration": 15, - "Etot": -463.2285128752701, - "delta_E": 0.03093134803200178 + "Etot": -463.22851287526976, + "delta_E": 0.03093134803180858 }, { "iteration": 16, "eff iteration": 16, - "Etot": -463.2338593348563, + "Etot": -463.2338593348566, "delta_E": 0.013576652968650573 }, { "iteration": 17, "eff iteration": 17, - "Etot": -463.2361557096746, - "delta_E": 0.005346459586225875 + "Etot": -463.23615570967524, + "delta_E": 0.005346459586612548 }, { "iteration": 18, "eff iteration": 18, - "Etot": -463.2371235004197, - "delta_E": 0.0022963748185306815 + "Etot": -463.23712350042, + "delta_E": 0.0022963748187240455 }, { "iteration": 19, "eff iteration": 19, - "Etot": -463.2375187320858, - "delta_E": 0.0009677907450798314 + "Etot": -463.23751873208545, + "delta_E": 0.0009677907446931305 }, { "iteration": 20, "eff iteration": 20, - "Etot": -463.23767670570487, - "delta_E": 0.00039523166594991686 + "Etot": -463.2376767057046, + "delta_E": 0.0003952316655632159 }, { "iteration": 21, @@ -351,56 +351,56 @@ { "iteration": 22, "eff iteration": 22, - "Etot": -463.23776708657863, - "delta_E": 6.578445231901127e-05 + "Etot": -463.2377670865776, + "delta_E": 6.578445241568516e-05 }, { "iteration": 23, "eff iteration": 23, - "Etot": -463.2377774104919, - "delta_E": 2.4596421456752682e-05 + "Etot": -463.2377774104922, + "delta_E": 2.459642068335862e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -463.23778166898893, - "delta_E": 1.0323913272673653e-05 + "Etot": -463.2377816689892, + "delta_E": 1.0323914529439036e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -463.2377830553915, - "delta_E": 4.2584970956580024e-06 + "Etot": -463.2377830553912, + "delta_E": 4.258496998983847e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -463.2377835133049, - "delta_E": 1.386402503780331e-06 + "Etot": -463.23778351330577, + "delta_E": 1.3864021170833007e-06 }, { "iteration": 27, "eff iteration": 27, "Etot": -463.2377836581816, - "delta_E": 4.579133699238567e-07 + "delta_E": 4.5791433666641927e-07 }, { "iteration": 28, "eff iteration": 28, - "Etot": -463.2377837058511, - "delta_E": 1.4487661960500877e-07 + "Etot": -463.2377837058516, + "delta_E": 1.4487594288522043e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -463.23778372189383, - "delta_E": 4.766959210368202e-08 + "Etot": -463.2377837218932, + "delta_E": 4.7669978800704324e-08 }, { "iteration": 30, "eff iteration": 30, - "Etot": -463.2377837270196, - "delta_E": 1.6042706032788396e-08 + "Etot": -463.23778372701986, + "delta_E": 1.6041642615975846e-08 } ], "empty": [] @@ -415,38 +415,38 @@ ], "complex128", [ - -13.648186872163736, - 5.251470187602039e-16, - -0.3131676929355506, - -2.1060352713837904, - -3.1245092254330067, - -0.6887860907554227, - 0.792421996245515, - 1.9078083422028749, - -0.3131676929355506, - 2.1060352713837904, - -12.717034038814214, - -1.805561660006993e-15, - -3.546039068024722, - 6.110021598327185, - 0.2060098779187754, - 2.112903873948094, - -3.1245092254330067, - 0.6887860907554227, - -3.546039068024722, - -6.110021598327185, - -19.88122795763597, - -3.4754111690984274e-15, - -0.805525981692997, - 1.452351693788216, - 0.792421996245515, - -1.9078083422028749, - 0.2060098779187754, - -2.112903873948094, - -0.805525981692997, - -1.452351693788216, - -9.613035723722373, - -7.891956602154748e-16 + -13.648186871346724, + 5.53174528188417e-17, + -0.31316769291937174, + -2.106035271468611, + -3.124509225437619, + -0.6887860906823504, + 0.7924219962185715, + 1.9078083422980208, + -0.31316769291937174, + 2.106035271468611, + -12.717034038019571, + -1.9929034335534704e-15, + -3.546039068234718, + 6.110021598489547, + 0.2060098777504032, + 2.1129038738068076, + -3.124509225437619, + 0.6887860906823504, + -3.546039068234718, + -6.110021598489547, + -19.881227956526427, + -7.316655092838796e-16, + -0.8055259818887697, + 1.4523516935589738, + 0.7924219962185715, + -1.9078083422980208, + 0.2060098777504032, + -2.1129038738068076, + -0.8055259818887697, + -1.4523516935589738, + -9.613035722634727, + -4.314761319869652e-16 ] ] }, @@ -458,38 +458,38 @@ ], "complex128", [ - -13.489455800561897, - 1.0207913960170254e-15, - 2.4944226418893356, - 1.4387341464093364, - -0.19855472454309062, - -1.052193934530118, - -3.9185559745706393, - 1.0643812526862773, - 2.4944226418893356, - -1.4387341464093364, - -12.657599177172214, - 6.313565281723798e-16, - -1.2972196446098938, - 1.2180617740088144, - 4.44264553920193, - -3.7083365392508956, - -0.19855472454309062, - 1.052193934530118, - -1.2972196446098938, - -1.2180617740088144, - -12.240287757310037, - 1.026691924317702e-15, - 5.684907571261603, - 0.7101177171864989, - -3.9185559745706393, - -1.0643812526862773, - 4.44264553920193, - 3.7083365392508956, - 5.684907571261603, - -0.7101177171864989, - -17.47214353671338, - -6.2545599987170345e-16 + -13.48945579908811, + 9.293332073565406e-16, + 2.494422641791247, + 1.4387341462852967, + -0.19855472493048915, + -1.0521939343522215, + -3.918555974451276, + 1.0643812525529333, + 2.494422641791247, + -1.4387341462852967, + -12.657599175954562, + -8.703279243497762e-17, + -1.2972196442953454, + 1.2180617738718966, + 4.4426455392883915, + -3.708336539380721, + -0.19855472493048915, + 1.0521939343522215, + -1.2972196442953454, + -1.2180617738718966, + -12.240287755640882, + 9.160570186800187e-16, + 5.684907571047042, + 0.7101177171971583, + -3.918555974451276, + -1.0643812525529333, + 4.4426455392883915, + 3.708336539380721, + 5.684907571047042, + -0.7101177171971583, + -17.472143535911314, + -2.3602113202705794e-17 ] ] } @@ -516,5 +516,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json index c48e8b33c..6a5d61833 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -255,7 +255,7 @@ { "iteration": 6, "eff iteration": 6, - "Etot": -408.89839205483594, + "Etot": -408.89839205483565, "delta_E": 106.78984175186925 }, { @@ -273,32 +273,32 @@ { "iteration": 9, "eff iteration": 9, - "Etot": -457.57558871604124, - "delta_E": 14.104326423132294 + "Etot": -457.575588716041, + "delta_E": 14.10432642313202 }, { "iteration": 10, "eff iteration": 10, - "Etot": -461.4785425929444, + "Etot": -461.4785425929447, "delta_E": 7.2331356709570285 }, { "iteration": 11, "eff iteration": 11, "Etot": -464.09066312791543, - "delta_E": 3.902953876903123 + "delta_E": 3.902953876903395 }, { "iteration": 12, "eff iteration": 12, "Etot": -465.1806820633192, - "delta_E": 2.6121205349710785 + "delta_E": 2.612120534970997 }, { "iteration": 13, "eff iteration": 13, "Etot": -465.5663250572021, - "delta_E": 1.0900189354037177 + "delta_E": 1.0900189354035275 }, { "iteration": 14, @@ -309,104 +309,104 @@ { "iteration": 15, "eff iteration": 15, - "Etot": -465.76044817922775, - "delta_E": 0.1468116306515159 + "Etot": -465.76044817922747, + "delta_E": 0.14681163065180433 }, { "iteration": 16, "eff iteration": 16, "Etot": -465.77912206970865, - "delta_E": 0.04731149137394398 + "delta_E": 0.047311491373652814 }, { "iteration": 17, "eff iteration": 17, - "Etot": -465.78657920242387, - "delta_E": 0.01867389048102089 + "Etot": -465.78657920242415, + "delta_E": 0.018673890481310965 }, { "iteration": 18, "eff iteration": 18, - "Etot": -465.7893332460716, + "Etot": -465.78933324607186, "delta_E": 0.007457132715268754 }, { "iteration": 19, "eff iteration": 19, - "Etot": -465.79029157777586, + "Etot": -465.7902915777755, "delta_E": 0.0027540436477345243 }, { "iteration": 20, "eff iteration": 20, - "Etot": -465.79061042994425, - "delta_E": 0.000958331704157046 + "Etot": -465.79061042994454, + "delta_E": 0.0009583317038670269 }, { "iteration": 21, "eff iteration": 21, - "Etot": -465.79069645320226, - "delta_E": 0.00031885216841746303 + "Etot": -465.79069645320254, + "delta_E": 0.0003188521689975281 }, { "iteration": 22, "eff iteration": 22, - "Etot": -465.790750878751, - "delta_E": 8.602325801587281e-05 + "Etot": -465.7907508787507, + "delta_E": 8.602325782252234e-05 }, { "iteration": 23, "eff iteration": 23, - "Etot": -465.79077358031066, - "delta_E": 5.4425548815386415e-05 + "Etot": -465.7907735803108, + "delta_E": 5.4425548235340394e-05 }, { "iteration": 24, "eff iteration": 24, - "Etot": -465.7907821516203, - "delta_E": 2.2701559545141336e-05 + "Etot": -465.7907821516209, + "delta_E": 2.270156022186124e-05 }, { "iteration": 25, "eff iteration": 25, - "Etot": -465.7907853394668, - "delta_E": 8.571309655126637e-06 + "Etot": -465.7907853394671, + "delta_E": 8.571309848474948e-06 }, { "iteration": 26, "eff iteration": 26, - "Etot": -465.7907864815262, - "delta_E": 3.187846438667499e-06 + "Etot": -465.79078648152534, + "delta_E": 3.187846245318916e-06 }, { "iteration": 27, "eff iteration": 27, - "Etot": -465.79078691839976, - "delta_E": 1.1420593859702781e-06 + "Etot": -465.790786918399, + "delta_E": 1.1420583225534783e-06 }, { "iteration": 28, "eff iteration": 28, "Etot": -465.79078707416556, - "delta_E": 4.368736682893068e-07 + "delta_E": 4.3687357161506954e-07 }, { "iteration": 29, "eff iteration": 29, - "Etot": -465.7907871337559, - "delta_E": 1.5576591109035463e-07 + "Etot": -465.7907871337564, + "delta_E": 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4.668731750078032, + -3.234149994606097, + 2.8566566850185953, + -2.5890342532075348, + 0.3681910877870961, + -0.22496378161706534, + -4.668731750078032, + -9.830391682733644, + 3.894348678446456e-16, + -1.7417956414691593, + -0.4294956827835279, + -3.356418442961435, + 2.413435759183506, + -3.234149994606097, + -2.8566566850185953, + -1.7417956414691593, + 0.4294956827835279, + -12.61970916811028, + -3.4223064143923395e-16 ] ] } @@ -522,5 +522,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json index 5d2972906..e9458e8ea 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -297,26 +297,26 @@ { "iteration": 13, "eff iteration": 13, - "Etot": -464.6694971602198, + "Etot": -464.6694971602201, "delta_E": 1.616707421179225 }, { "iteration": 14, "eff iteration": 14, "Etot": -465.1826945037965, - "delta_E": 0.9284835088521292 + "delta_E": 0.9284835088522381 }, { "iteration": 15, "eff iteration": 15, - "Etot": -465.46875191785864, - "delta_E": 0.5131973435765573 + "Etot": -465.4687519178589, + "delta_E": 0.5131973435763668 }, { "iteration": 16, "eff iteration": 16, - "Etot": -465.6269671433703, - "delta_E": 0.28605741406223656 + "Etot": -465.6269671433705, + "delta_E": 0.2860574140624271 }, { "iteration": 17, @@ -334,97 +334,97 @@ "iteration": 19, "eff iteration": 19, "Etot": -465.7825582941388, - "delta_E": 0.0461170265820104 + "delta_E": 0.04611702658191515 }, { "iteration": 20, "eff iteration": 20, - "Etot": -465.7973614686557, + "Etot": -465.797361468656, "delta_E": 0.026752899686205037 }, { "iteration": 21, "eff iteration": 21, - "Etot": -465.80919069197535, - "delta_E": 0.014803174516949166 + "Etot": -465.80919069197506, + "delta_E": 0.01480317451714264 }, { "iteration": 22, "eff iteration": 22, "Etot": -465.81374124095913, - "delta_E": 0.0118292233194676 + "delta_E": 0.011829223319177526 }, { "iteration": 23, "eff iteration": 23, - "Etot": -465.8148556551984, + "Etot": -465.81485565519813, "delta_E": 0.004550548983877424 }, { "iteration": 24, "eff iteration": 24, - "Etot": -465.8152195713019, + "Etot": -465.81521957130207, "delta_E": 0.0011144142391926425 }, { "iteration": 25, "eff iteration": 25, - "Etot": -465.8153385196225, - "delta_E": 0.00036391610365820327 + "Etot": -465.8153385196228, + "delta_E": 0.00036391610385154015 }, { "iteration": 26, "eff iteration": 26, "Etot": -465.81537641058117, - "delta_E": 0.00011894832050472408 + "delta_E": 0.00011894832060139797 }, { "iteration": 27, "eff iteration": 27, - "Etot": -465.8153868538396, + "Etot": -465.8153868538393, "delta_E": 3.789095856260173e-05 }, { "iteration": 28, "eff iteration": 28, - "Etot": -465.81538979868355, - "delta_E": 1.0443258414702575e-05 + "Etot": -465.81538979868384, + "delta_E": 1.0443258124679835e-05 }, { "iteration": 29, "eff iteration": 29, - "Etot": -465.815390925667, - "delta_E": 2.9448441927835143e-06 + "Etot": -465.8153909256664, + "delta_E": 2.9448444828062533e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -465.81539135197465, - "delta_E": 1.126983229145777e-06 + "Etot": -465.8153913519752, + "delta_E": 1.1269825524259805e-06 }, { "iteration": 31, "eff iteration": 31, "Etot": -465.81539152338786, - "delta_E": 4.2630784886346405e-07 + "delta_E": 4.26308912280291e-07 }, { "iteration": 32, "eff iteration": 32, "Etot": -465.8153915840164, - "delta_E": 1.7141321941741786e-07 + "delta_E": 1.7141244602337327e-07 }, { "iteration": 33, "eff iteration": 33, - "Etot": -465.8153916064768, - "delta_E": 6.062838938033336e-08 + "Etot": -465.81539160647753, + "delta_E": 6.062867940310211e-08 }, { "iteration": 34, "eff iteration": 34, - "Etot": -465.81539161439554, - "delta_E": 2.246032982173546e-08 + "Etot": -465.8153916143942, + "delta_E": 2.246119989003659e-08 } ], "empty": [] @@ -439,38 +439,38 @@ ], "complex128", [ - -18.140941294796168, - -2.69211603718363e-16, - 6.351787916328028, - -0.3331618202661391, - -1.4103209509583832, - -2.334048813572351, - 1.8197915217577518, - 1.9290732131161679, - 6.351787916328028, - 0.3331618202661391, - -18.408806869268087, - 8.688527922746072e-16, - 0.7139519963425477, - 1.5407934358115798, - -1.100294926809556, - 0.8017678736852298, - -1.4103209509583832, - 2.334048813572351, - 0.7139519963425477, - -1.5407934358115798, - -8.33302513924832, - 2.460520301382079e-15, - -0.2582812360009106, - -0.4820371234078647, - 1.8197915217577518, - -1.9290732131161679, - -1.100294926809556, - -0.8017678736852298, - -0.2582812360009106, - 0.4820371234078647, - -10.458048717152883, - 7.106448772127199e-16 + -18.14094129912119, + 1.1520781507070767e-15, + 6.351787916371145, + -0.33316182014086576, + -1.410320951510015, + -2.3340488146214233, + 1.8197915221839396, + 1.9290732122219711, + 6.351787916371145, + 0.33316182014086576, + -18.40880687238486, + 1.9241254005487107e-15, + 0.7139519967966397, + 1.540793435983969, + -1.10029492686542, + 0.8017678736377265, + -1.410320951510015, + 2.3340488146214233, + 0.7139519967966397, + -1.540793435983969, + -8.333025143766406, + 5.048639527266285e-16, + -0.2582812359222025, + -0.4820371237821516, + 1.8197915221839396, + -1.9290732122219711, + -1.10029492686542, + -0.8017678736377265, + -0.2582812359222025, + 0.4820371237821516, + -10.458048721220793, + 1.0989733960009885e-15 ] ] }, @@ -482,38 +482,38 @@ ], "complex128", [ - -15.203848722293385, - 1.5024220185597405e-15, - 2.2856329314256527, - 2.667268468994949, - 4.380301217224864, - 1.479805118133833, - 0.7512053949851398, - -4.971115322727391, - 2.2856329314256527, - -2.667268468994949, - -14.331638039484872, - 1.026691924317702e-15, - -1.3314772358004345, - -0.4229966302057335, - 4.294313785572089, - 2.635154218496817, - 4.380301217224864, - -1.479805118133833, - -1.3314772358004345, - 0.4229966302057335, - -12.161470396682432, - -1.4043257355609947e-15, - 2.1722410119861397, - 2.646605444735621, - 0.7512053949851398, - 4.971115322727391, - 4.294313785572089, - -2.635154218496817, - 2.1722410119861397, - -2.646605444735621, - -13.643881875846132, - 5.9005283006764484e-18 + -15.203848726405246, + 1.7937606034056404e-15, + 2.2856329312850194, + 2.667268469741539, + 4.380301217330107, + 1.4798051180577192, + 0.7512053933281531, + -4.971115321626609, + 2.2856329312850194, + -2.667268469741539, + -14.33163804284524, + 3.658327546419397e-16, + -1.331477236533799, + -0.42299662953778167, + 4.294313785741912, + 2.6351542166167445, + 4.380301217330107, + -1.4798051180577192, + -1.331477236533799, + 0.42299662953778167, + -12.161470400539114, + 1.2745141129461128e-15, + 2.1722410127750744, + 2.646605443734036, + 0.7512053933281531, + 4.971115321626609, + 4.294313785741912, + -2.6351542166167445, + 2.1722410127750744, + -2.646605443734036, + -13.643881877731017, + 6.844612828784679e-16 ] ] } @@ -540,5 +540,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json index 6c7ff9e89..dcc1f2cdd 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -243,7 +243,7 @@ { "iteration": 4, "eff iteration": 4, - "Etot": -244.1877695075829, + "Etot": -244.18776950758323, "delta_E": 428.6811520646072 }, { @@ -273,164 +273,164 @@ { "iteration": 9, "eff iteration": 9, - "Etot": -452.4382257730949, + "Etot": -452.43822577309464, "delta_E": 8.986019477787263 }, { "iteration": 10, "eff iteration": 10, "Etot": -454.93147697701517, - "delta_E": 4.041821251157197 + "delta_E": 4.041821251156925 }, { "iteration": 11, "eff iteration": 11, - "Etot": -457.0802094443942, - "delta_E": 2.4932512039204315 + "Etot": 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- 3.5287224079444495, - -6.468511808866416, - 0.4343773768480525, - 1.3373222505413205, - 0.9399305477583502, - -0.5851804034784894, - 3.5287224079444495, - 6.468511808866416, - -19.931990998374474, - -7.4346656588523245e-16, - -2.3387543507990864, - 1.0197985233600364, - 0.11844999059964237, - -2.4188616911622662, - 0.4343773768480525, - -1.3373222505413205, - -2.3387543507990864, - -1.0197985233600364, - -11.217001210193331, - 1.8586664147130814e-16, - 0.5920051848859271, - -0.13824888377582237, - 0.9399305477583502, - 0.5851804034784894, - 0.11844999059964237, - 2.4188616911622662, - 0.5920051848859271, - 0.13824888377582237, - -9.82233883287892, - -1.3630220374562595e-15 + -14.421076659040553, + 5.516993961132479e-16, + 3.528722407810605, + -6.468511808852045, + 0.4343773767648309, + 1.337322250494065, + 0.9399305475450248, + -0.5851804037140829, + 3.528722407810605, + 6.468511808852045, + -19.931990996097895, + 1.2723014148333592e-15, + -2.3387543510911852, + 1.0197985232258073, + 0.11844999060817071, + -2.4188616912652736, + 0.4343773767648309, + -1.337322250494065, + -2.3387543510911852, + -1.0197985232258073, + -11.217001208125275, + 7.637496319188079e-16, + 0.5920051848339645, + -0.13824888358653994, + 0.9399305475450248, + 0.5851804037140829, + 0.11844999060817071, + 2.4188616912652736, + 0.5920051848339645, + 0.13824888358653994, + -9.82233883083691, + 3.7468354709295454e-16 ] ] }, @@ -488,38 +488,38 @@ ], "complex128", [ - -13.925206660282248, - -8.437755469967323e-16, - -0.23889167903938352, - 3.9697291412897253, - 2.482937181970707, - -5.809052966924245, - -1.963607806798072, - -0.12394271540999693, - -0.23889167903938352, - -3.9697291412897253, - -14.475990901887661, - -5.280972829105421e-16, - 5.214349621338647, - 0.6216924206118682, - 2.178607893141472, - 0.21768070088515676, - 2.482937181970707, - 5.809052966924245, - 5.214349621338647, - -0.6216924206118682, - -14.862548589972677, - -1.2184590940896865e-15, - -1.024573005505059, - 2.2950436948300967, - -1.963607806798072, - 0.12394271540999693, - 2.178607893141472, - -0.21768070088515676, - -1.024573005505059, - -2.2950436948300967, - -12.12864698609645, - 1.0620950941217607e-15 + -13.925206658745502, + -2.0740356976877714e-15, + -0.23889167896340954, + 3.9697291410934876, + 2.482937181493913, + -5.809052967237477, + -1.9636078068310538, + -0.12394271550469793, + -0.23889167896340954, + -3.9697291410934876, + -14.475990899690757, + 3.7468354709295454e-16, + 5.214349621265491, + 0.6216924203735913, + 2.178607893190291, + 0.21768070089535377, + 2.482937181493913, + 5.809052967237477, + 5.214349621265491, + -0.6216924203735913, + -14.862548587670581, + -2.0061796222299925e-16, + -1.0245730056954625, + 2.295043694663455, + -1.9636078068310538, + 0.12394271550469793, + 2.178607893190291, + -0.21768070089535377, + -1.0245730056954625, + -2.295043694663455, + -12.128646984494921, + 1.6639489807907584e-15 ] ] } @@ -546,5 +546,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json index b0a46a07f..454157ed8 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_50d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 50.0, "ecutrho": 200.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -249,7 +249,7 @@ { "iteration": 5, "eff iteration": 5, - "Etot": -357.27802581684693, + "Etot": -357.27802581684665, "delta_E": 226.46813499436973 }, { @@ -292,73 +292,73 @@ "iteration": 12, "eff iteration": 12, "Etot": -459.5044450991423, - "delta_E": 2.5747743577389444 + "delta_E": 2.5747743577388356 }, { "iteration": 13, "eff iteration": 13, "Etot": -461.33812037181127, - "delta_E": 2.309923944213746 + "delta_E": 2.309923944213664 }, { "iteration": 14, "eff iteration": 14, "Etot": -462.6338243741734, - "delta_E": 1.8336752726687835 + "delta_E": 1.8336752726688925 }, { "iteration": 15, "eff iteration": 15, "Etot": -463.57370237826296, - "delta_E": 1.29570400236225 + "delta_E": 1.295704002362168 }, { "iteration": 16, "eff iteration": 16, - "Etot": -464.25939011197056, - "delta_E": 0.9398780040895263 + "Etot": -464.2593901119703, + "delta_E": 0.9398780040896078 }, { "iteration": 17, "eff iteration": 17, - "Etot": -464.7394516746385, - "delta_E": 0.6856877337075222 + "Etot": -464.7394516746382, + "delta_E": 0.6856877337073317 }, { "iteration": 18, "eff iteration": 18, "Etot": -465.08544982768746, - "delta_E": 0.48006156266794936 + "delta_E": 0.480061562668031 }, { "iteration": 19, "eff iteration": 19, "Etot": -465.3307829865879, - "delta_E": 0.3459981530491516 + "delta_E": 0.34599815304923326 }, { "iteration": 20, "eff iteration": 20, "Etot": -465.4918923314576, - "delta_E": 0.24533315890034638 + "delta_E": 0.2453331589002484 }, { "iteration": 21, "eff iteration": 21, "Etot": -465.6801878533909, - "delta_E": 0.16110934486972803 + "delta_E": 0.16110934486982598 }, { "iteration": 22, "eff iteration": 22, "Etot": -465.78666707100905, - "delta_E": 0.1882955219333077 + "delta_E": 0.18829552193321247 }, { "iteration": 23, "eff iteration": 23, "Etot": -465.8153291043343, - "delta_E": 0.10647921761802141 + "delta_E": 0.10647921761811666 }, { "iteration": 24, @@ -369,80 +369,80 @@ { "iteration": 25, "eff iteration": 25, - "Etot": -465.82902200269837, - "delta_E": 0.010265118112563266 + "Etot": -465.8290220026981, + "delta_E": 0.010265118112466666 }, { "iteration": 26, "eff iteration": 26, - "Etot": -465.83006970686523, + "Etot": -465.8300697068655, "delta_E": 0.0034277802513132697 }, { "iteration": 27, "eff iteration": 27, "Etot": -465.83032664858945, - "delta_E": 0.0010477041669350092 + "delta_E": 0.0010477041673217103 }, { "iteration": 28, "eff iteration": 28, - "Etot": -465.8304185580018, - "delta_E": 0.0002569417241147325 + "Etot": -465.8304185580026, + "delta_E": 0.0002569417238247108 }, { "iteration": 29, "eff iteration": 29, - "Etot": -465.83045506443113, - "delta_E": 9.19094125706971e-05 + "Etot": -465.83045506443085, + "delta_E": 9.190941334409089e-05 }, { "iteration": 30, "eff iteration": 30, - "Etot": -465.8304669420437, - "delta_E": 3.6506429122523186e-05 + "Etot": -465.83046694204313, + "delta_E": 3.650642825245551e-05 }, { "iteration": 31, "eff iteration": 31, - "Etot": -465.8304710226244, - "delta_E": 1.1877612606064743e-05 + "Etot": -465.830471022625, + "delta_E": 1.1877612316041732e-05 }, { "iteration": 32, "eff iteration": 32, - "Etot": -465.83047242648263, - "delta_E": 4.080580695735471e-06 + "Etot": -465.8304724264818, + "delta_E": 4.080581759152272e-06 }, { "iteration": 33, "eff iteration": 33, - "Etot": -465.8304729154437, - "delta_E": 1.4038582007341247e-06 + "Etot": -465.8304729154431, + "delta_E": 1.4038568472945319e-06 }, { "iteration": 34, "eff iteration": 34, "Etot": -465.83047307268765, - "delta_E": 4.88961080528977e-07 + "delta_E": 4.889611772032414e-07 }, { "iteration": 35, "eff iteration": 35, - "Etot": -465.8304731244527, - "delta_E": 1.5724406045967666e-07 + "Etot": -465.8304731244519, + "delta_E": 1.5724454383095522e-07 }, { "iteration": 36, "eff iteration": 36, - "Etot": -465.8304731404277, - "delta_E": 5.1765100271236685e-08 + "Etot": -465.83047314042904, + "delta_E": 5.176442355144833e-08 }, { "iteration": 37, "eff iteration": 37, - "Etot": -465.83047314520275, - "delta_E": 1.5974937379557898e-08 + "Etot": -465.8304731452008, + "delta_E": 1.597696753892701e-08 } ], "empty": [] @@ -457,38 +457,38 @@ ], "complex128", [ - -10.497663816555388, - 2.4708462259082626e-16, - 0.9041382347935377, - 2.064784716253058, - 1.8273663950092063, - -1.9286036688787156, - 1.466281664312639, - 0.39642390008978273, - 0.9041382347935377, - -2.064784716253058, - -17.233419367127, - 2.3793880372477777e-15, - 5.7109825743493445, - -1.9388612560874512, - 0.23112528364907575, - 4.344693856648873, - 1.8273663950092063, - 1.9286036688787156, - 5.7109825743493445, - 1.9388612560874512, - -17.25945923166912, - 1.7598325656767507e-15, - 1.5589971780805514, - -2.297266364265467, - 1.466281664312639, - -0.39642390008978273, - 0.23112528364907575, - -4.344693856648873, - 1.5589971780805514, - 2.297266364265467, - -10.426589453351477, - -2.9576398107140694e-16 + -10.497663815982426, + -1.5894548109947182e-15, + 0.904138234233176, + 2.064784716943291, + 1.8273663951849277, + -1.92860366969122, + 1.4662816649465102, + 0.39642389937730543, + 0.904138234233176, + -2.064784716943291, + -17.23341936671297, + 1.897019848667478e-15, + 5.710982573368366, + -1.9388612569424117, + 0.23112528378304512, + 4.3446938571284734, + 1.8273663951849277, + 1.92860366969122, + 5.710982573368366, + 1.9388612569424117, + -17.2594592318756, + 3.0594239239007385e-15, + 1.5589971780104346, + -2.297266365532841, + 1.4662816649465102, + -0.39642389937730543, + 0.23112528378304512, + -4.3446938571284734, + 1.5589971780104346, + 2.297266365532841, + -10.426589452890042, + 6.298813960972109e-16 ] ] }, @@ -500,38 +500,38 @@ ], "complex128", [ - -11.248870298577527, - 6.313565281723798e-16, - 3.279402580427188, - 1.333717524058259, - 1.5811780992230646, - 4.597707077204184, - 1.9962225448148607, - -1.3503020253302136, - 3.279402580427188, - -1.333717524058259, - -13.99200941059493, - -4.926941131064833e-16, - -2.5342543551444847, - -2.8657557123452415, - 1.8763621564025144, - 2.31699424943175, - 1.5811780992230646, - -4.597707077204184, - -2.5342543551444847, - 2.8657557123452415, - -17.4514059984728, - 2.500348867411645e-15, - 2.5372090833615712, - 4.245064882784606, - 1.9962225448148607, - 1.3503020253302136, - 1.8763621564025144, - -2.31699424943175, - 2.5372090833615712, - -4.245064882784606, - -12.72484108578878, - 9.964517167767352e-16 + -11.248870299842068, + 7.796073017268755e-16, + 3.279402581471506, + 1.3337175243440018, + 1.5811780993224063, + 4.597707078013861, + 1.9962225457463492, + -1.350302025922682, + 3.279402581471506, + -1.3337175243440018, + -13.992009410563918, + 3.894348678446456e-16, + -2.534254355123559, + -2.8657557123136326, + 1.8763621561585384, + 2.31699425043239, + 1.5811780993224063, + -4.597707078013861, + -2.534254355123559, + 2.8657557123136326, + -17.451405997293158, + 4.413595168905984e-15, + 2.5372090830258536, + 4.245064883417681, + 1.9962225457463492, + 1.350302025922682, + 1.8763621561585384, + -2.31699425043239, + 2.5372090830258536, + -4.245064883417681, + -12.724841086434935, + 1.053244301670746e-15 ] ] } @@ -558,5 +558,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json index 84b18971c..8e176d892 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d0-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -227,12 +227,12 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1599.9057141218395 + "Etot": 1599.9057141218393 }, { "iteration": 2, "eff iteration": 2, - "Etot": 424.9017266203883 + "Etot": 424.90172662038793 }, { "iteration": 3, @@ -279,44 +279,44 @@ { "iteration": 10, "eff iteration": 10, - "Etot": -459.77611667547234, + "Etot": -459.7761166754726, "delta_E": 7.102630303483897 }, { "iteration": 11, "eff iteration": 11, - "Etot": -462.9120907523872, - "delta_E": 4.537491427426477 + "Etot": -462.9120907523869, + "delta_E": 4.537491427426748 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.59551064608354, + "Etot": -464.5955106460833, "delta_E": 3.1359740769145534 }, { "iteration": 13, "eff iteration": 13, - "Etot": -465.5071157407615, + "Etot": -465.5071157407618, "delta_E": 1.6834198936963203 }, { "iteration": 14, "eff iteration": 14, "Etot": -466.00412742361345, - "delta_E": 0.9116050946781582 + "delta_E": 0.9116050946783485 }, { "iteration": 15, "eff iteration": 15, - "Etot": -466.2815232667344, - "delta_E": 0.4970116828518677 + "Etot": -466.28152326673467, + "delta_E": 0.49701168285178604 }, { "iteration": 16, "eff iteration": 16, - "Etot": -466.4524272755561, - "delta_E": 0.2773958431210257 + "Etot": -466.4524272755564, + "delta_E": 0.2773958431211346 }, { "iteration": 17, @@ -328,7 +328,7 @@ "iteration": 18, "eff iteration": 18, "Etot": -466.59438434711194, - "delta_E": 0.09225560236672822 + "delta_E": 0.09225560236663298 }, { "iteration": 19, @@ -339,8 +339,8 @@ { "iteration": 20, "eff iteration": 20, - "Etot": -466.63575463432096, - "delta_E": 0.027070944828860317 + "Etot": -466.63575463432124, + "delta_E": 0.02707094482895692 }, { "iteration": 21, @@ -352,7 +352,7 @@ "iteration": 22, "eff iteration": 22, "Etot": -466.6501974257505, - "delta_E": 0.010122637890854458 + "delta_E": 0.010122637890757586 }, { "iteration": 23, @@ -363,74 +363,74 @@ { "iteration": 24, "eff iteration": 24, - "Etot": -466.6520115486227, - "delta_E": 0.0013649755936195886 + "Etot": -466.65201154862297, + "delta_E": 0.0013649755935229066 }, { "iteration": 25, "eff iteration": 25, "Etot": -466.6521730791082, - "delta_E": 0.00044914727865822654 + "delta_E": 0.0004491472788515634 }, { "iteration": 26, "eff iteration": 26, "Etot": -466.65223156688194, - "delta_E": 0.000161530485297686 + "delta_E": 0.00016153048520101213 }, { "iteration": 27, "eff iteration": 27, - "Etot": -466.6522533942445, - "delta_E": 5.848777387352329e-05 + "Etot": -466.65225339424484, + "delta_E": 5.848777377684941e-05 }, { "iteration": 28, "eff iteration": 28, - "Etot": -466.65226068174945, - "delta_E": 2.182736267327383e-05 + "Etot": -466.65226068174917, + "delta_E": 2.1827363059970996e-05 }, { "iteration": 29, "eff iteration": 29, - "Etot": -466.65226358183645, - "delta_E": 7.287504928692556e-06 + "Etot": -466.65226358183673, + "delta_E": 7.287504348647078e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -466.65226478565717, - "delta_E": 2.9000868159581003e-06 + "Etot": -466.65226478565774, + "delta_E": 2.9000874926777334e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -466.6522652522453, - "delta_E": 1.2038208943014213e-06 + "Etot": -466.65226525224557, + "delta_E": 1.203821087649923e-06 }, { "iteration": 32, "eff iteration": 32, - "Etot": -466.6522654205515, - "delta_E": 4.6658814423437697e-07 + "Etot": -466.65226542055075, + "delta_E": 4.665876608631093e-07 }, { "iteration": 33, "eff iteration": 33, - "Etot": -466.6522654759675, - "delta_E": 1.6830620551417542e-07 + "Etot": -466.65226547596615, + "delta_E": 1.6830514209736205e-07 }, { "iteration": 34, "eff iteration": 34, "Etot": -466.6522654928974, - "delta_E": 5.541600353692701e-08 + "delta_E": 5.541552016564846e-08 }, { "iteration": 35, "eff iteration": 35, - "Etot": -466.65226549810023, - "delta_E": 1.692969232863652e-08 + "Etot": -466.6522654981007, + "delta_E": 1.693123911672735e-08 } ], "empty": [] @@ -445,38 +445,38 @@ ], "complex128", [ - -17.91759696043811, - 1.6167447543853468e-15, - -1.6049322206348344, - 3.772270952115208, - 0.5586996601120339, - -3.4185019076458203, - 2.09665386425176, - -4.843913260151833, - -1.6049322206348344, - 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1.8365394335855447e-16, + -0.5505464086216874, + -1.5080647335883965, + 2.096653864416516, + 4.843913260119916, + 4.982994900512647, + -0.006170563822539237, + -0.5505464086216874, + 1.5080647335883965, + -11.73457792470937, + 7.191729845222911e-16 ] ] }, @@ -488,38 +488,38 @@ ], "complex128", [ - -12.045998333791681, - -4.071364527466749e-16, - -3.5412290553018964, - 0.43848332516944005, - 1.80726432266914, - -2.9261940735687064, - 2.5357487255800533, - -3.6245689991620127, - -3.5412290553018964, - -0.43848332516944005, - -13.847998527204686, - 2.1005880750408157e-15, - 0.518693341467011, - -2.251725937061922, - 4.402041661277993, - -3.271271764212739, - 1.80726432266914, - 2.9261940735687064, - 0.518693341467011, - 2.251725937061922, - -10.71743955790378, - -3.776338112432928e-16, - -1.253835725542527, - 1.1079714966219216, - 2.5357487255800533, - 3.6245689991620127, - 4.402041661277993, - 3.271271764212739, - -1.253835725542527, - -1.1079714966219216, - -18.447238003842088, - -3.245290565372047e-17 + -12.04599833346517, + -5.192464904595275e-16, + -3.541229055343715, + 0.43848332502696286, + 1.8072643227602572, + -2.92619407351873, + 2.5357487256422186, + -3.62456899897624, + -3.541229055343715, + -0.43848332502696286, + -13.84799852680052, + 9.912887545136434e-16, + 0.5186933415812399, + -2.2517259370912415, + 4.402041661308113, + -3.2712717641639517, + 1.8072643227602572, + 2.92619407351873, + 0.5186933415812399, + 2.2517259370912415, + -10.717439557576137, + 6.973686885361978e-16, + -1.253835725429875, + 1.1079714968272056, + 2.5357487256422186, + 3.62456899897624, + 4.402041661308113, + 3.2712717641639517, + -1.253835725429875, + -1.1079714968272056, + -18.447238003373347, + -6.402073206233948e-16 ] ] } @@ -546,5 +546,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json index 27836eed4..55811692f 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d1-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -250,7 +250,7 @@ "iteration": 5, "eff iteration": 5, "Etot": -365.26643435109645, - "delta_E": 222.02654541623474 + "delta_E": 222.02654541623204 }, { "iteration": 6, @@ -261,25 +261,25 @@ { "iteration": 7, "eff iteration": 7, - "Etot": -439.17707806499214, + "Etot": -439.17707806499186, "delta_E": 51.858990012072496 }, { "iteration": 8, "eff iteration": 8, "Etot": -450.30980132214535, - "delta_E": 22.05165370182459 + "delta_E": 22.05165370182432 }, { "iteration": 9, "eff iteration": 9, "Etot": -456.1364371572807, - "delta_E": 11.132723257153161 + "delta_E": 11.132723257153433 }, { "iteration": 10, "eff iteration": 10, - "Etot": -459.49190748956914, + "Etot": -459.4919074895689, "delta_E": 5.826635835135114 }, { @@ -292,7 +292,7 @@ "iteration": 12, "eff iteration": 12, "Etot": -463.7752644764187, - "delta_E": 2.407599046235376 + "delta_E": 2.4075990462354575 }, { "iteration": 13, @@ -303,38 +303,38 @@ { "iteration": 14, "eff iteration": 14, - "Etot": -466.0407023339357, - "delta_E": 1.4097953202337854 + "Etot": -466.040702333936, + "delta_E": 1.409795320233976 }, { "iteration": 15, "eff iteration": 15, - "Etot": -466.4254480968712, + "Etot": -466.42544809687087, "delta_E": 0.8556425372830609 }, { "iteration": 16, "eff iteration": 16, "Etot": -466.5791139213962, - "delta_E": 0.38474576293537693 + "delta_E": 0.3847457629349959 }, { "iteration": 17, "eff iteration": 17, "Etot": -466.6327126988859, - "delta_E": 0.1536658245250986 + "delta_E": 0.15366582452538977 }, { "iteration": 18, "eff iteration": 18, "Etot": -466.6541638153109, - "delta_E": 0.05359877748958412 + "delta_E": 0.05359877748948887 }, { "iteration": 19, "eff iteration": 19, "Etot": -466.6624820861009, - "delta_E": 0.021451116425205446 + "delta_E": 0.021451116425108843 }, { "iteration": 20, @@ -346,73 +346,73 @@ "iteration": 21, "eff iteration": 21, "Etot": -466.66647181403994, - "delta_E": 0.003017302473167137 + "delta_E": 0.003017302473263737 }, { "iteration": 22, "eff iteration": 22, - "Etot": -466.66703500486807, + "Etot": -466.66703500486835, "delta_E": 0.0009724254657027105 }, { "iteration": 23, "eff iteration": 23, - "Etot": -466.66722402121263, - "delta_E": 0.0005631908280942236 + "Etot": -466.66722402121235, + "delta_E": 0.0005631908284809247 }, { "iteration": 24, "eff iteration": 24, - "Etot": -466.66728876031095, - "delta_E": 0.0001890163446111108 + "Etot": -466.66728876031067, + "delta_E": 0.00018901634393439092 }, { "iteration": 25, "eff iteration": 25, - "Etot": -466.66731195772564, + "Etot": -466.6673119577251, "delta_E": 6.473909831782773e-05 }, { "iteration": 26, "eff iteration": 26, - "Etot": -466.66731949402833, - "delta_E": 2.3197414660191334e-05 + "Etot": -466.6673194940286, + "delta_E": 2.3197414370168598e-05 }, { "iteration": 27, "eff iteration": 27, "Etot": -466.667321897406, - "delta_E": 7.536302796204343e-06 + "delta_E": 7.536303569598404e-06 }, { "iteration": 28, "eff iteration": 28, "Etot": -466.66732258213614, - "delta_E": 2.403377777207637e-06 + "delta_E": 2.403377583859135e-06 }, { "iteration": 29, "eff iteration": 29, - "Etot": -466.6673227787186, + "Etot": -466.6673227787188, "delta_E": 6.847301218992209e-07 }, { "iteration": 30, "eff iteration": 30, - "Etot": -466.6673229013953, - "delta_E": 1.9658226520900502e-07 + "Etot": -466.6673229013956, + "delta_E": 1.9658255523177107e-07 }, { "iteration": 31, "eff iteration": 31, - "Etot": -466.66732293252136, - "delta_E": 1.2267682690232772e-07 + "Etot": -466.66732293252164, + "delta_E": 1.2267673022807146e-07 }, { "iteration": 32, "eff iteration": 32, "Etot": -466.667322943339, - "delta_E": 3.1125920077970784e-08 + "delta_E": 3.112601675222432e-08 } ], "empty": [] @@ -427,38 +427,38 @@ ], "complex128", [ - -18.158943572338938, - -2.5962324522976375e-16, - 5.794909445310925, - 3.959362717789787, - -0.08760710715829347, - 2.4234517343453326, - 2.1882654184654395, - -1.3654412033376753, - 5.794909445310925, - -3.959362717789787, - -15.72664065749036, - 1.038492980919055e-15, - 0.8892403981871717, - -0.9758457786179559, - -2.7883179312653703, - 0.5002113411905426, - -0.08760710715829347, - -2.4234517343453326, - 0.8892403981871717, - 0.9758457786179559, - -10.370865069104475, - 3.3633011313855757e-16, - 0.7879752357488344, - 2.41307818100009, - 2.1882654184654395, - 1.3654412033376753, - -2.7883179312653703, - -0.5002113411905426, - 0.7879752357488344, - -2.41307818100009, - -10.915392045742006, - -5.561247923387552e-16 + -18.158943572034303, + 1.8586664147130814e-16, + 5.794909444957403, + 3.9593627180993027, + -0.08760710735976279, + 2.423451734228323, + 2.188265418749475, + -1.365441203395484, + 5.794909444957403, + -3.9593627180993027, + -15.726640656920798, + 2.10943886749183e-15, + 0.8892403983747157, + -0.9758457785340093, + -2.788317931324588, + 0.5002113414297774, + -0.08760710735976279, + -2.423451734228323, + 0.8892403983747157, + 0.9758457785340093, + -10.37086506869148, + 1.4124389619744245e-16, + 0.7879752359187497, + 2.4130781811290625, + 2.188265418749475, + 1.365441203395484, + -2.788317931324588, + -0.5002113414297774, + 0.7879752359187497, + -2.4130781811290625, + -10.915392045615837, + -7.375660375845561e-18 ] ] }, @@ -470,38 +470,38 @@ ], "complex128", [ - -10.616434658043831, - -2.3085816976396606e-15, - -2.6937386845964917, - -2.1221649249998302, - 1.1605029977508599, - 2.2872582555678083, - 0.7259988638022872, - -1.4822252760330492, - -2.6937386845964917, - 2.1221649249998302, - -21.55190738184419, - -1.5776537543933654e-15, - 1.6873805179280181, - 4.70576347920243, - 0.7260740666921298, - -1.2023702234933296, - 1.1605029977508599, - -2.2872582555678083, - 1.6873805179280181, - -4.70576347920243, - -14.059474490699236, - 1.71115320719617e-16, - -0.9502028819545046, - 1.8794150815642727, - 0.7259988638022872, - 1.4822252760330492, - 0.7260740666921298, - 1.2023702234933296, - -0.9502028819545046, - -1.8794150815642727, - -8.944011835677909, - -1.71115320719617e-16 + -10.616434657877635, + -8.983554337779893e-16, + -2.693738684618747, + -2.1221649250146943, + 1.160502997713577, + 2.2872582555326963, + 0.7259988639410044, + -1.4822252760098882, + -2.693738684618747, + 2.1221649250146943, + -21.551907381770558, + -9.88338490363305e-16, + 1.68738051792302, + 4.705763479210299, + 0.7260740667283921, + -1.2023702234190972, + 1.160502997713577, + -2.2872582555326963, + 1.68738051792302, + -4.705763479210299, + -14.059474490666231, + 9.912887545136434e-16, + -0.9502028818692619, + 1.87941508158707, + 0.7259988639410044, + 1.4822252760098882, + 0.7260740667283921, + 1.2023702234190972, + -0.9502028818692619, + -1.87941508158707, + -8.9440118356027, + 2.065184905236757e-16 ] ] } @@ -528,5 +528,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json index 36825a00a..db45922d2 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d2-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -286,37 +286,37 @@ "iteration": 11, "eff iteration": 11, "Etot": -461.3457839117628, - "delta_E": 2.674206249637696 + "delta_E": 2.674206249637778 }, { "iteration": 12, "eff iteration": 12, - "Etot": -463.15921771034624, + "Etot": -463.1592177103465, "delta_E": 2.2150704182944887 }, { "iteration": 13, "eff iteration": 13, - "Etot": -464.5713939426787, - "delta_E": 1.8134337985835378 + "Etot": -464.5713939426784, + "delta_E": 1.8134337985836193 }, { "iteration": 14, "eff iteration": 14, "Etot": -465.44634662185655, - "delta_E": 1.4121762323322902 + "delta_E": 1.4121762323319909 }, { "iteration": 15, "eff iteration": 15, "Etot": -465.95394788934294, - "delta_E": 0.8749526791779232 + "delta_E": 0.8749526791782226 }, { "iteration": 16, "eff iteration": 16, "Etot": -466.2521872545858, - "delta_E": 0.5076012674864787 + "delta_E": 0.5076012674863971 }, { "iteration": 17, @@ -327,20 +327,20 @@ { "iteration": 18, "eff iteration": 18, - "Etot": -466.5127995493886, + "Etot": -466.5127995493889, "delta_E": 0.16412467124628527 }, { "iteration": 19, "eff iteration": 19, - "Etot": -466.574090965663, - "delta_E": 0.09648762355650842 + "Etot": -466.5740909656627, + "delta_E": 0.09648762355670162 }, { "iteration": 20, "eff iteration": 20, "Etot": -466.61286403747755, - "delta_E": 0.06129141627423476 + "delta_E": 0.06129141627394359 }, { "iteration": 21, @@ -351,86 +351,86 @@ { "iteration": 22, "eff iteration": 22, - "Etot": -466.6671431282276, + "Etot": -466.6671431282278, "delta_E": 0.035991432061115367 }, { "iteration": 23, "eff iteration": 23, - "Etot": -466.67272339549675, - "delta_E": 0.01828765868895214 + "Etot": -466.67272339549703, + "delta_E": 0.01828765868914534 }, { "iteration": 24, "eff iteration": 24, - "Etot": -466.67457149020805, + "Etot": -466.67457149020777, "delta_E": 0.005580267269135437 }, { "iteration": 25, "eff iteration": 25, - "Etot": -466.6752231647693, - "delta_E": 0.0018480947113294927 + "Etot": -466.6752231647696, + "delta_E": 0.0018480947109428194 }, { "iteration": 26, "eff iteration": 26, "Etot": -466.67542554129955, - "delta_E": 0.0006516745612494797 + "delta_E": 0.0006516745618295448 }, { "iteration": 27, "eff iteration": 27, "Etot": -466.6754721762119, - "delta_E": 0.0002023765300137394 + "delta_E": 0.0002023765299170655 }, { "iteration": 28, "eff iteration": 28, - "Etot": -466.6754832771858, - "delta_E": 4.663491239044069e-05 + "Etot": -466.6754832771863, + "delta_E": 4.6634912197092935e-05 }, { "iteration": 29, "eff iteration": 29, "Etot": -466.6754865185114, - "delta_E": 1.1100974075943612e-05 + "delta_E": 1.1100974462640507e-05 }, { "iteration": 30, "eff iteration": 30, - "Etot": -466.6754875299969, - "delta_E": 3.2413255734918594e-06 + "Etot": -466.67548752999716, + "delta_E": 3.2413251867946925e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -466.67548787395725, - "delta_E": 1.0114854324701042e-06 + "Etot": -466.675487873958, + "delta_E": 1.0114858191671345e-06 }, { "iteration": 32, "eff iteration": 32, "Etot": -466.6754880036998, - "delta_E": 3.439604278539439e-07 + "delta_E": 3.439608145509744e-07 }, { "iteration": 33, "eff iteration": 33, "Etot": -466.67548805133544, - "delta_E": 1.2974255490134012e-07 + "delta_E": 1.2974158815878304e-07 }, { "iteration": 34, "eff iteration": 34, - "Etot": -466.6754880673018, - "delta_E": 4.763565943994055e-08 + "Etot": -466.6754880673006, + "delta_E": 4.763575611419681e-08 }, { "iteration": 35, "eff iteration": 35, - "Etot": -466.6754880722686, - "delta_E": 1.5966140022291194e-08 + "Etot": -466.67548807226666, + "delta_E": 1.5965269953990068e-08 } ], "empty": [] @@ -445,38 +445,38 @@ ], "complex128", [ - -15.489821662358825, - -1.540037886476553e-15, - -1.7960467037088637, - -3.009594445254768, - 1.4635369712989221, - 1.878465201557477, - 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3.051302816671048, + 1.0501126299643706, + -12.172151381313572, + -1.3866241506589654e-16, + -0.5481661540101949, + 4.656467095025459, + 4.087124384901457, + -1.3745787146432107, + 1.8535443613294929, + 4.49214064703341, + -0.5481661540101949, + -4.656467095025459, + -15.799094099171015, + 1.862354244901004e-16 ] ] }, @@ -488,38 +488,38 @@ ], "complex128", [ - -9.387416816405725, - -2.515100188163336e-16, - 0.35601787448138983, - 0.731494935106839, - 2.9623182145795397, - 1.6020065833046992, - 1.992487884564208, - 1.8557926388003465, - 0.35601787448138983, - -0.731494935106839, - -11.46116856279193, - -6.269311319468727e-17, - -2.561686790442896, - 1.9745006352478764, - -3.129722560564723, - 3.080728634091307, - 2.9623182145795397, - -1.6020065833046992, - -2.561686790442896, - -1.9745006352478764, - -19.57576684523473, - 1.5617960845852975e-16, - -4.3434310148095125, - 1.3053809073228182, - 1.992487884564208, - -1.8557926388003465, - -3.129722560564723, - -3.080728634091307, - -4.3434310148095125, - -1.3053809073228182, - -14.80005754004531, - 1.6371200161736202e-15 + -9.387416818376403, + -1.1801056601352897e-17, + 0.35601787458460693, + 0.7314949351490391, + 2.9623182145110403, + 1.602006582730237, + 1.9924878843217664, + 1.8557926384880232, + 0.35601787458460693, + -0.7314949351490391, + -11.461168565353795, + -2.2422007542570505e-16, + -2.561686789819345, + 1.974500635103506, + -3.129722560364782, + 3.0807286340335867, + 2.9623182145110403, + -1.602006582730237, + -2.561686789819345, + -1.974500635103506, + -19.57576684830621, + -1.0886474714748046e-15, + -4.343431015547445, + 1.3053809071148075, + 1.9924878843217664, + -1.8557926384880232, + -3.129722560364782, + -3.0807286340335867, + -4.343431015547445, + -1.3053809071148075, + -14.800057544079278, + 1.2243596223903628e-15 ] ] } @@ -546,5 +546,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json index 16611b7ed..b5f1b9a37 100644 --- a/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json +++ b/tests/benchmarks/tutorials-tutorial_4-ecutwfc_60d0-cell_size_1d3-dft.json @@ -10,8 +10,8 @@ "ecutwfc": 60.0, "ecutrho": 240.0, "pseudopotentials": { - "O": "O_ONCV_PBE-1.0.upf", - "H": "H_ONCV_PBE-1.0.upf" + "H": "H_ONCV_PBE-1.0.upf", + "O": "O_ONCV_PBE-1.0.upf" }, "pseudo_dir": { "__path__": "../../../../src/koopmans/pseudopotentials/sg15_v1.0/pbe" @@ -232,7 +232,7 @@ { "iteration": 2, "eff iteration": 2, - "Etot": 468.78569304179734 + "Etot": 468.78569304179763 }, { "iteration": 3, @@ -267,7 +267,7 @@ { "iteration": 8, "eff iteration": 8, - "Etot": -445.2682873786515, + "Etot": -445.2682873786513, "delta_E": 25.51784606363219 }, { @@ -280,7 +280,7 @@ "iteration": 10, "eff iteration": 10, "Etot": -458.41427156148995, - "delta_E": 7.972342697231083 + "delta_E": 7.972342697231355 }, { "iteration": 11, @@ -297,68 +297,68 @@ { "iteration": 13, "eff iteration": 13, - "Etot": -464.99231925220863, - "delta_E": 1.9698020420010012 + "Etot": -464.99231925220835, + "delta_E": 1.9698020420011098 }, { "iteration": 14, "eff iteration": 14, - "Etot": -465.69744804827184, - "delta_E": 1.1681828300064385 + "Etot": -465.6974480482721, + "delta_E": 1.1681828300063297 }, { "iteration": 15, "eff iteration": 15, "Etot": -466.1095723493249, - "delta_E": 0.7051287960633966 + "delta_E": 0.7051287960635871 }, { "iteration": 16, "eff iteration": 16, - "Etot": -466.36197198972127, + "Etot": -466.36197198972155, "delta_E": 0.4121243010529921 }, { "iteration": 17, "eff iteration": 17, - "Etot": -466.4982677270818, - "delta_E": 0.25239964039639323 + "Etot": -466.4982677270815, + "delta_E": 0.2523996403965864 }, { "iteration": 18, "eff iteration": 18, "Etot": -466.57333314527494, - "delta_E": 0.1362957373605017 + "delta_E": 0.1362957373600201 }, { "iteration": 19, "eff iteration": 19, - "Etot": -466.61741484420185, - "delta_E": 0.07506541819323545 + "Etot": -466.61741484420156, + "delta_E": 0.07506541819342866 }, { "iteration": 20, "eff iteration": 20, "Etot": -466.6417835550496, - "delta_E": 0.04408169892672116 + "delta_E": 0.04408169892662592 }, { "iteration": 21, "eff iteration": 21, - "Etot": -466.6606713259, - "delta_E": 0.02436871084784215 + "Etot": -466.6606713258997, + "delta_E": 0.02436871084793875 }, { "iteration": 22, "eff iteration": 22, "Etot": -466.66821751514107, - "delta_E": 0.018887770850322394 + "delta_E": 0.018887770850225794 }, { "iteration": 23, "eff iteration": 23, - "Etot": -466.6704962611929, - "delta_E": 0.007546189241262037 + "Etot": -466.6704962611926, + "delta_E": 0.007546189241165437 }, { "iteration": 24, @@ -369,68 +369,68 @@ { "iteration": 25, "eff iteration": 25, - "Etot": -466.67153386657657, - "delta_E": 0.0007765079994776414 + "Etot": -466.67153386657674, + "delta_E": 0.0007765079996710055 }, { "iteration": 26, "eff iteration": 26, - "Etot": -466.671606276241, - "delta_E": 0.00026109738406758694 + "Etot": -466.6716062762412, + "delta_E": 0.00026109738435761134 }, { "iteration": 27, "eff iteration": 27, - "Etot": -466.6716262702009, - "delta_E": 7.240966454382643e-05 + "Etot": -466.67162627020116, + "delta_E": 7.240966444715255e-05 }, { "iteration": 28, "eff iteration": 28, - "Etot": -466.671632724699, - "delta_E": 1.999395996959606e-05 + "Etot": -466.67163272469924, + "delta_E": 1.9993960066270485e-05 }, { "iteration": 29, "eff iteration": 29, - "Etot": -466.6716350046755, + "Etot": -466.6716350046758, "delta_E": 6.454498056941991e-06 }, { "iteration": 30, "eff iteration": 30, - "Etot": -466.67163587032735, - "delta_E": 2.2799765701075237e-06 + "Etot": -466.6716358703268, + "delta_E": 2.2799764734332593e-06 }, { "iteration": 31, "eff iteration": 31, - "Etot": -466.6716361801676, - "delta_E": 8.656517377338974e-07 + "Etot": -466.67163618016815, + "delta_E": 8.656509643398364e-07 }, { "iteration": 32, "eff iteration": 32, - "Etot": -466.6716362851205, - "delta_E": 3.09840312729111e-07 + "Etot": -466.6716362851202, + "delta_E": 3.0984127947167353e-07 }, { "iteration": 33, "eff iteration": 33, "Etot": -466.67163632109066, - "delta_E": 1.0495276221478069e-07 + "delta_E": 1.0495218216924859e-07 }, { "iteration": 34, "eff iteration": 34, - "Etot": -466.67163633189307, - "delta_E": 3.597017035575347e-08 + "Etot": -466.6716363318939, + "delta_E": 3.5970363704263265e-08 }, { "iteration": 35, "eff iteration": 35, "Etot": -466.67163633523603, - "delta_E": 1.08024780037471e-08 + "delta_E": 1.0803444746303667e-08 } ], "empty": [] @@ -445,38 +445,38 @@ ], "complex128", [ - -11.793052466610993, - 2.5195255843888436e-15, - -0.4227335123376193, - -1.2146640707781815, - 0.3468377185904608, - 0.4843859706280345, - -0.6078991683455117, - 2.304587465860368, - -0.4227335123376193, - 1.2146640707781815, - -14.553359647355355, - -1.8852187920661254e-15, - -2.867644688428009, - 6.088553770518433, - 1.1178576874175796, - 5.307943478718711, - 0.3468377185904608, - -0.4843859706280345, - -2.867644688428009, - -6.088553770518433, - -15.668136572320854, - -8.998305658531584e-17, - -3.055927743520671, - 1.851315122489128, - -0.6078991683455117, - -2.304587465860368, - 1.1178576874175796, - -5.307943478718711, - -3.055927743520671, - -1.851315122489128, - -13.235824227678238, - 2.0061796222299925e-16 + -11.793052466838366, + 1.1565035469325837e-15, + -0.4227335120070562, + -1.2146640702208595, + 0.34683771680164, + 0.4843859715836369, + -0.6078991679151405, + 2.3045874639057873, + -0.4227335120070562, + 1.2146640702208595, + -14.55335964688026, + 1.103398792226496e-15, + -2.8676446866808343, + 6.088553771890155, + 1.117857688934435, + 5.307943477990183, + 0.34683771680164, + -0.4843859715836369, + -2.8676446866808343, + -6.088553771890155, + -15.668136571669047, + 1.2641881884199288e-15, + -3.0559277422692626, + 1.8513151211422407, + -0.6078991679151405, + -2.3045874639057873, + 1.117857688934435, + -5.307943477990183, + -3.0559277422692626, + -1.8513151211422407, + -13.235824227773154, + -3.835343395439692e-16 ] ] }, @@ -488,38 +488,38 @@ ], "complex128", [ - -11.615634548712334, - 4.4401475462590266e-16, - -1.2228084822149579, - 2.375371245987224, - -0.3156013981763265, - 2.571732980447749, - 1.1986788968978674, - -1.3967582608541842, - -1.2228084822149579, - -2.375371245987224, - -9.542569974870169, - 7.766570375765374e-16, - -2.7414709013193805, - -0.1987994907626683, - 1.8395428894057189, - 0.4427353168423538, - -0.3156013981763265, - -2.571732980447749, - -2.7414709013193805, - 0.1987994907626683, - -19.478117372956213, - 7.198644526825267e-16, - 1.114121064514301, - 6.4699055978633595, - 1.1986788968978674, - 1.3967582608541842, - 1.8395428894057189, - -0.4427353168423538, - 1.114121064514301, - -6.4699055978633595, - -14.614054080146207, - -1.3453204525542303e-15 + -11.615634547202157, + 9.426093960330627e-16, + -1.2228084839196722, + 2.3753712468887964, + -0.3156013993799891, + 2.571732977691549, + 1.1986788948473124, + -1.3967582600475683, + -1.2228084839196722, + -2.3753712468887964, + -9.542569974488282, + -4.1672481123527415e-16, + -2.7414709011438863, + -0.1987994896923924, + 1.8395428901544477, + 0.4427353180210932, + -0.3156013993799891, + -2.571732977691549, + -2.7414709011438863, + 0.1987994896923924, + -19.478117372649624, + -1.6521479241894055e-16, + 1.114121066223402, + 6.469905595922426, + 1.1986788948473124, + 1.3967582600475683, + 1.8395428901544477, + -0.4427353180210932, + 1.114121066223402, + -6.469905595922426, + -14.614054081997294, + -4.720422640541159e-17 ] ] } @@ -546,5 +546,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json index 94da4de40..a8969a7a6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.811581224106423 + "Etot": 5.811581224103158 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -20.2627855939047, - 1.3782848915871666e-17, - -3.594278466587601, - -2.0259724727220271e-07, - -3.4360668024149033, - -2.1186032112413519e-07, - -3.556712316764041, - 1.0387826932059646e-08, + -20.262785803236458, + 1.1341485411241467e-15, + -3.5942782037721424, + -1.9386870481457492e-07, + -3.4360674395777693, + -2.0651230673170953e-07, + -3.5567116683535906, + 1.891902935751495e-08, 0.0, 0.0, 0.0, 0.0, - -3.594278466587601, - 2.0259724727220271e-07, - -21.487258050385993, - 1.5746073779694528e-16, - -3.667922793169539, - -2.6000662532701612e-08, - -3.766954112862505, - 2.0273158201738054e-07, + -3.5942782037721424, + 1.9386870481457492e-07, + -21.487257273567717, + 5.841771514039769e-17, + -3.6679237752475333, + -2.5979148957069665e-08, + -3.7669535569981947, + 2.0581256256875546e-07, 0.0, 0.0, 0.0, 0.0, - -3.4360668024149033, - 2.1186032112413519e-07, - -3.667922793169539, - 2.6000662532701612e-08, - -16.297717397294434, - 9.27458275233777e-16, - -3.8182653104312485, - 1.9310874622935976e-07, + -3.4360674395777693, + 2.0651230673170953e-07, + -3.6679237752475333, + 2.5979148957069665e-08, + -16.2977186877849, + -4.8072343072207266e-17, + -3.8182655830529497, + 1.9507247934652158e-07, 0.0, 0.0, 0.0, 0.0, - -3.556712316764041, - -1.0387826932059646e-08, - -3.766954112862505, - -2.0273158201738054e-07, - -3.8182653104312485, - -1.9310874622935976e-07, - 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1.4366074488180772e-06, + 0.0271271864767296, + 1.6549606149870302e-16 ] ] }, @@ -547,50 +547,50 @@ ], "complex128", [ - -15.198417253102079, - -4.4803557895323063e-17, - -3.594278466587601, - -2.0259724703210283e-07, - -3.436066802414901, - -2.1186032089271795e-07, - -3.5567123167640378, - 1.0387827665122138e-08, + -15.198417417962508, + 1.1062052706148685e-15, + -3.5942782037721424, + -1.938687043333008e-07, + -3.4360674395777693, + -2.0651230748974716e-07, + -3.5567116683535827, + 1.891902955840629e-08, 0.0, 0.0, 0.0, 0.0, - -3.594278466587601, - 2.0259724703210283e-07, - -16.194462476989404, - 3.542724851709294e-16, - -3.667922793169542, - -2.600066303324508e-08, - -3.76695411286251, - 2.0273158190223857e-07, + -3.5942782037721424, + 1.938687043333008e-07, + -16.19446181793535, + -1.1122666012767664e-16, + -3.6679237752475333, + -2.597914885982401e-08, + -3.766953556998198, + 2.0581256253388224e-07, 0.0, 0.0, 0.0, 0.0, - -3.436066802414901, - 2.1186032089271795e-07, - 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0.0, 0.0, 0.0, @@ -615,10 +615,10 @@ 0.0, 0.0, 0.0, - -1.4048049219953094, - 1.4366046713244317e-06, - 0.027127186478030797, - 5.946503505451484e-17 + -1.4048049219949585, + 1.4366074488194824e-06, + 0.027127186476749804, + 1.9601573742109834e-16 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json index 2b959c654..4d9e7339f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.1720660665998, + "energy": -447.1720659142161, "odd_energy": 0.0, "homo_energy": 1.7546, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.7073 ] ], - "lambda_ii": -20.88933308860154, + "lambda_ii": -20.889333349010894, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.76980041894774 + "Etot": -444.76980018094935 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.8745277116369 + "Etot": -446.8745275414496 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.11874231652286, - "delta_E": 2.1047272926891383 + "Etot": -447.1187421577688, + "delta_E": 2.1047273605002332 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.16183240101157, - "delta_E": 0.24421460488603552 + "Etot": -447.16183224532136, + "delta_E": 0.2442146163193148 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.16923152512555, - "delta_E": 0.043090084488724624 + "Etot": -447.1692313704283, + "delta_E": 0.04309008755233188 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.17074542678904, - "delta_E": 0.007399124113917282 + "Etot": -447.1707452724221, + "delta_E": 0.0073991251069553746 }, { "iteration": 7, "eff iteration": 7, - "Etot": -447.1716737885553, - "delta_E": 0.0015139016636499156 + "Etot": -447.17167363468366, + "delta_E": 0.001513901993889175 }, { "iteration": 8, "eff iteration": 8, - "Etot": -447.17195792990975, - "delta_E": 0.0009283617662980152 + "Etot": -447.171957776305, + "delta_E": 0.0009283622615602223 }, { "iteration": 9, "eff iteration": 9, - "Etot": -447.1720283741422, - "delta_E": 0.00028414135435227237 + "Etot": -447.17202822062023, + "delta_E": 0.0002841416214632437 }, { "iteration": 10, "eff iteration": 10, - "Etot": -447.17204558565385, - "delta_E": 7.044423255240338e-05 + "Etot": -447.17204543215223, + "delta_E": 7.044431520889211e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -447.17205619042204, - "delta_E": 1.721151151168313e-05 + "Etot": -447.1720560369096, + "delta_E": 1.721153190995091e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -447.1720644794553, - "delta_E": 1.0604768130019767e-05 + "Etot": -447.17206432592303, + "delta_E": 1.0604757302503185e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -447.1720662603691, - "delta_E": 8.289033299524841e-06 + "Etot": -447.1720661068337, + "delta_E": 8.289013384628385e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00020889333088601556, - -1.8127859226698374e-21, - -4.02101579465824, - -2.203901169615034e-07, - -3.8673716318178126, - -2.2974828109265287e-07, - -4.009766320819673, - 8.268723982992794e-09, - -4.02101579465824, - 2.203901169615034e-07, - -21.930413319429608, - 5.862618423739161e-16, - -3.5837241352515665, - -2.902219529456432e-08, - -3.684310760075537, - 2.0819083237781122e-07, - -3.8673716318178126, - 2.2974828109265287e-07, - -3.5837241352515665, - 2.902219529456432e-08, - -16.377518925700215, - 5.08144645021246e-16, - -3.4855801755989373, - 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] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -26.2410916189552, - 1.0036729672704447e-15, - -4.2130268649964675, - -2.328175858641255e-07, - -4.096619215895159, - -2.3521429670353664e-07, - -4.243260606931715, - 4.0977605988831935e-08, - -4.2130268649964675, - 2.328175858641255e-07, - -22.440852275505776, - 7.818535716091929e-16, - -3.5247100394832005, - -2.6342697399351132e-08, - -3.622393721206992, - 2.0741151602324486e-07, - -4.096619215895159, - 2.3521429670353664e-07, - -3.5247100394832005, - 2.6342697399351132e-08, - -17.040416729492616, - 1.5779076078409935e-15, - -3.415752009588838, - 1.813394359654767e-07, - -4.243260606931715, - -4.0977605988831935e-08, - -3.622393721206992, - -2.0741151602324486e-07, - -3.415752009588838, - -1.813394359654767e-07, - -17.20812237683799, - -5.516805337981997e-16 + -26.24109186445439, + 1.0764614255696539e-15, + -4.213026684673237, + -2.6471268851870927e-07, + -4.096619897932715, + -2.521618045650901e-07, + -4.24325975075949, + 2.7900335793326647e-08, + -4.213026684673237, + 2.6471268851870927e-07, + -22.440851618496225, + 1.6279578998622131e-15, + -3.52471097859346, + -2.4615834868750088e-08, + -3.622393197725979, + 2.1235828686711036e-07, + -4.096619897932715, + 2.521618045650901e-07, + -3.52471097859346, + 2.4615834868750088e-08, + -17.04041774437644, + 1.1872181934670874e-15, + -3.415752226322786, + 1.8342986994753946e-07, + -4.24325975075949, + -2.7900335793326647e-08, + -3.622393197725979, + -2.1235828686711036e-07, + -3.415752226322786, + -1.8342986994753946e-07, + -17.20812176697526, + -1.7338370542834796e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json index 047be32c9..a5a861ffe 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_2-dft_n-1.json @@ -117,9 +117,9 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.03456176806196, + "energy": -446.0345649599573, "odd_energy": 0.0, - "homo_energy": 1.6852, + "homo_energy": 1.6851, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, @@ -127,17 +127,17 @@ [ -25.9214, NaN, - -13.0606, - 1.6852 + -13.0605, + 1.6851 ], [ - -34.111, - -19.7944, - -15.7875, + -34.1111, + -19.7943, + -15.7877, -13.8396 ] ], - "lambda_ii": -22.14197987249718, + "lambda_ii": -22.141526301927982, "orbital_data": { "charge": [ [ @@ -233,78 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.39826858907657 + "Etot": -443.3982694421006 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.7015967581921 + "Etot": -445.7015975988468 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.97155061860525, - "delta_E": 2.3033281691155176 + "Etot": -445.97155149416994, + "delta_E": 2.303328156746066 }, { "iteration": 4, "eff iteration": 4, - "Etot": -446.02102213651057, - "delta_E": 0.26995386041321273 + "Etot": -446.02102300391255, + "delta_E": 0.2699538953232549 }, { "iteration": 5, "eff iteration": 5, - "Etot": -446.03057427095985, - "delta_E": 0.04947151790540336 + "Etot": -446.03057513324046, + "delta_E": 0.04947150974261679 }, { "iteration": 6, "eff iteration": 6, - "Etot": -446.0333358439918, - "delta_E": 0.009552134449110466 + "Etot": -446.0333347087336, + "delta_E": 0.009552129327791693 }, { "iteration": 7, "eff iteration": 7, - "Etot": -446.03422201050137, - "delta_E": 0.002761573031940906 + "Etot": -446.03400416859256, + "delta_E": 0.002759575493269105 }, { "iteration": 8, "eff iteration": 8, - "Etot": 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{ + "iteration": 14, + "eff iteration": 14, + "Etot": -446.03456457170904, + "delta_E": 2.9404232790713885e-06 } ], "empty": [] @@ -319,38 +325,38 @@ ], "complex128", [ - -20.940494709392333, - 8.580775822597388e-16, - -4.024068520437948e-05, - -2.274162896195199e-12, - -3.3479364502111046, - -2.0201811766577828e-07, - -3.466627439061239, - 1.387042648094745e-08, - -4.024068520437948e-05, - 2.274162896195199e-12, - -0.0002214197987249718, - 2.492438538771492e-21, - -4.107382267113376, - -2.4730670112245255e-08, - -4.220735856861182, - 2.2297533569840193e-07, - -3.3479364502111046, - 2.0201811766577828e-07, - -4.107382267113376, - 2.4730670112245255e-08, - -16.40481109711748, - 1.5271759034342971e-15, - -3.4287261173367245, - 1.795222560894761e-07, - -3.466627439061239, - -1.387042648094745e-08, - -4.220735856861182, - -2.2297533569840193e-07, - -3.4287261173367245, - -1.795222560894761e-07, - -16.576246605799707, - 1.2667857858015637e-15 + -20.94036552908049, + 8.741596978607689e-16, + 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1.9248570835140074e-07, + -4.282231871422366, + 7.010302254305437e-08, + -17.066462586555314, + 8.395593018827125e-16, + -3.3096315084483447, + 1.8628758182797775e-07, + -3.3679658027639476, + -3.050372646259232e-08, + -4.402551975519031, + -2.4508270954713077e-07, + -3.3096315084483447, + -1.8628758182797775e-07, + -17.234452603380866, + 4.965975544111673e-16 ] ] } @@ -456,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json index 392357b71..042111e05 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_3-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.8543050239639, + "energy": -451.854303728702, "odd_energy": 0.0, - "homo_energy": 1.0537, + "homo_energy": 1.0538, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.3417, - -17.8369, + -27.3398, + -17.835, NaN, - 1.0537 + 1.0538 ], [ - -32.5674, - -18.7621, - -17.8249, - -14.5869 + -32.5649, + -18.7601, + -17.8227, + -14.5845 ] ], - "lambda_ii": -16.225192272437145, + "lambda_ii": -16.222721288348996, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.40124288967945 + "Etot": -448.4012414907507 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.3536651543318 + "Etot": -451.35366397613063 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.7595755919443, - "delta_E": 2.9524222646523492 + "Etot": -451.7595744372135, + "delta_E": 2.9524224853799383 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.83335062175195, - "delta_E": 0.4059104376123489 + "Etot": -451.83334947184943, + "delta_E": 0.4059104610827389 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.8474677924014, - "delta_E": 0.07377502980778153 + "Etot": -451.84746664554524, + "delta_E": 0.07377503463598445 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.8520670010909, - "delta_E": 0.014117170649473187 + "Etot": -451.8520658557939, + "delta_E": 0.014117173695775637 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.85323959306214, - "delta_E": 0.004599208689539254 + "Etot": -451.85323844809227, + "delta_E": 0.0045992102488949535 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.853911495571, - "delta_E": 0.0011725919709942652 + "Etot": -451.8539103503513, + "delta_E": 0.0011725922981399711 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.8542106806914, - "delta_E": 0.0006719025090739923 + "Etot": -451.85420953518894, + "delta_E": 0.0006719022590743827 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.854280875596, - "delta_E": 0.00029918512037075583 + "Etot": -451.8542779211086, + "delta_E": 0.0002991848377918816 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.8542980266689, - "delta_E": 7.019490452327494e-05 + "Etot": -451.8542896336272, + "delta_E": 6.838591941639782e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.85430087197386, - "delta_E": 1.7151072797192403e-05 + "Etot": -451.85429633612927, + "delta_E": 1.1712518692718046e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.85430143048245, - "delta_E": 2.8453051888868366e-06 + "Etot": -451.8543009695333, + "delta_E": 6.702502228814466e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.85430466433604, - "delta_E": 5.585084433896943e-07 + "Etot": -451.85430314979726, + "delta_E": 4.633404016171471e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -20.91165867891958, - -6.174965981134508e-18, - -3.560934159718064, - -1.9897136281918156e-07, - -3.844723708038546e-05, - -2.2844422114955818e-12, - -3.373113979069589, - 1.3141502433459333e-08, - -3.560934159718064, - 1.9897136281918156e-07, - -21.9290386412228, - 8.806767683894417e-16, - -4.087965211767383e-05, - -2.796040058467756e-13, - -3.5439345183622457, - 1.9759685329764096e-07, - -3.844723708038546e-05, - 2.2844422114955818e-12, - -4.087965211767383e-05, - 2.796040058467756e-13, - -0.00016225192272437144, - 7.700228144979016e-21, - -4.177112253665891, - 2.0978465900410578e-07, - -3.373113979069589, - -1.3141502433459333e-08, - -3.5439345183622457, - -1.9759685329764096e-07, - -4.177112253665891, - -2.0978465900410578e-07, - -16.4211488062256, - 1.0277255251613874e-15 + -20.909895461625297, + 4.766214399173422e-16, + -3.560975920517151, + -1.901621280064918e-07, + -3.844594741955329e-05, + -2.190068023941552e-12, + -3.3731035583663314, + 1.993993049250225e-08, + -3.560975920517151, + 1.901621280064918e-07, + -21.92724164415339, + 3.4763577511951246e-16, + -4.0878402538536606e-05, + -2.390801679079901e-13, + -3.5439293985861573, + 1.991117864930006e-07, + -3.844594741955329e-05, + 2.190068023941552e-12, + -4.0878402538536606e-05, + 2.390801679079901e-13, + -0.00016222721288348995, + -6.380421720911158e-21, + -4.176884557575958, + 2.0745690784438548e-07, + -3.3731035583663314, + -1.993993049250225e-08, + -3.5439293985861573, + -1.991117864930006e-07, + -4.176884557575958, + -2.0745690784438548e-07, + -16.418790877206774, + 6.804993864041186e-16 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -21.65340916072761, - 3.793996885732067e-16, - -3.4084415593109063, - -1.9378585539284476e-07, - -4.023614763247435, - -2.3428211040036636e-07, - -3.173137359399872, - 6.573848751273413e-09, - -3.4084415593109063, - 1.9378585539284476e-07, - -22.65375864409556, - 6.453632601629841e-16, - -4.276837276109723, - -1.0538280228458965e-08, - -3.3428883378536023, - 1.8555910519358775e-07, - -4.023614763247435, - 2.3428211040036636e-07, - -4.276837276109723, - 1.0538280228458965e-08, - -22.14224002865033, - 1.1312437108436466e-15, - -4.308146237022047, - 1.732734337090598e-07, - -3.173137359399872, - -6.573848751273413e-09, - -3.3428883378536023, - -1.8555910519358775e-07, - -4.308146237022047, - -1.732734337090598e-07, - -17.291926767442447, - 1.3729359622036363e-15 + -21.651458702135375, + 2.1460932075157734e-16, + -3.4084817272571692, + -1.8513414130857154e-07, + -4.023478998430675, + -2.0423093401410243e-07, + -3.1731680584144177, + 1.3122565894006178e-08, + -3.4084817272571692, + 1.8513414130857154e-07, + -22.651796479622423, + 5.607040582368984e-16, + -4.276698323138085, + 1.4052229586172431e-08, + -3.3429199841588675, + 1.8693525511524267e-07, + -4.023478998430675, + 2.0423093401410243e-07, + -4.276698323138085, + -1.4052229586172431e-08, + -22.139497217194375, + 1.9331676072326237e-15, + -4.308019178783663, + 1.5986232230386988e-07, + -3.1731680584144177, + -1.3122565894006178e-08, + -3.3429199841588675, + -1.8693525511524267e-07, + -4.308019178783663, + -1.5986232230386988e-07, + -17.289477260976156, + -4.650404286523978e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json index 26058ad3a..09791e5a4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.66034226616443, + "energy": -451.6603429137954, "odd_energy": 0.0, "homo_energy": -14.174, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.5804 ] ], - "lambda_ii": -16.390588070281915, + "lambda_ii": -16.390587359460074, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.18457053454966 + "Etot": -448.1845713138583 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.15678670763464 + "Etot": -451.15678737150506 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.56471419439947, - "delta_E": 2.9722161730847225 + "Etot": -451.56471484508194, + "delta_E": 2.972216057646685 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.63899496537607, - "delta_E": 0.4079274867649646 + "Etot": -451.638995613604, + "delta_E": 0.4079274735767769 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.6533666207786, - "delta_E": 0.07428077097635905 + "Etot": -451.6533672677587, + "delta_E": 0.07428076852209087 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.6580748471785, - "delta_E": 0.014371655402697012 + "Etot": -451.65807549336944, + "delta_E": 0.01437165415472907 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.6597226002403, - "delta_E": 0.00470822639983582 + "Etot": -451.6597232460622, + "delta_E": 0.00470822561087712 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.6600665760851, - "delta_E": 0.0016477530618689608 + "Etot": -451.6600672218097, + "delta_E": 0.0016477526927666476 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.66024022678465, - "delta_E": 0.0003439758446908512 + "Etot": -451.66024087256716, + "delta_E": 0.00034397574743654896 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.6603092474778, - "delta_E": 0.0001736506997248679 + "Etot": -451.6603098933212, + "delta_E": 0.00017365075734272287 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.6603294854577, - "delta_E": 6.902069292332766e-05 + "Etot": -451.66033013133404, + "delta_E": 6.902075402145874e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.6603388314159, - "delta_E": 2.023798009871797e-05 + "Etot": -451.6603394772986, + "delta_E": 2.0238013064639304e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.6603406384146, - "delta_E": 9.345958242368734e-06 + "Etot": -451.66034128429607, + "delta_E": 9.345964526195378e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.6603415033869, - "delta_E": 1.8069986442698081e-06 + "Etot": -451.66034214926293, + "delta_E": 1.8069974841787439e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -20.90667818802604, - 8.727637402404706e-16, - -3.5522991514907005, - -2.0188388336533244e-07, - -3.2392332575979768, - -2.0570188488858034e-07, - -3.9679794156313896e-05, - 9.10859813730872e-14, - -3.5522991514907005, - 2.0188388336533244e-07, - -21.916926238389227, - 1.2422692554761506e-15, - -3.433926305537958, - -3.71918578331476e-08, - -4.187670867780587e-05, - 2.278754651465593e-12, - 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-3.9679787870386835e-05, + -2.1843391697270968e-13, + -4.187670254357623e-05, + -2.3502363744905042e-12, + -4.1645299334020887e-05, + -2.0672337391625737e-12, + -0.0001639058735946009, + -6.0597272831289954e-21 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -21.640281054236144, - 8.720670838181602e-16, - -3.382848116618641, - -1.922992425614605e-07, - -3.033306457101228, - -2.012732935561226e-07, - -4.11119208244441, - -3.8036578652076876e-08, - -3.382848116618641, - 1.922992425614605e-07, - -22.637977834245223, - 4.0865219056927447e-16, - -3.2224049665166317, - -4.46880239810599e-08, - -4.351691886691529, - 2.0683643577068953e-07, - -3.033306457101228, - 2.012732935561226e-07, - -3.2224049665166317, - 4.46880239810599e-08, - -17.122503468189244, - 7.790110454910475e-16, - -4.264068170847215, - 2.433694794054516e-07, - -4.11119208244441, - 3.8036578652076876e-08, - -4.351691886691529, - -2.0683643577068953e-07, - -4.264068170847215, - -2.433694794054516e-07, - -22.369417993447737, - 6.973610355682784e-16 + -21.640281215111045, + 7.296182278218281e-16, + -3.3828479716123576, + -1.8372883601491708e-07, + -3.033307148983801, + -1.9821339186407744e-07, + -4.111191638047338, + -5.604238773159339e-09, + -3.3828479716123576, + 1.8372883601491708e-07, + -22.637977329398765, + 9.834587104219554e-18, + -3.222406022030307, + -4.662223074038872e-08, + -4.351691320259871, + 2.3396242688447675e-07, + -3.033307148983801, + 1.9821339186407744e-07, + -3.222406022030307, + 4.662223074038872e-08, + -17.122504503674303, + 1.2587009654043517e-15, + -4.264068625852478, + 2.6095902575394364e-07, + -4.111191638047338, + 5.604238773159339e-09, + -4.351691320259871, + -2.3396242688447675e-07, + -4.264068625852478, + -2.6095902575394364e-07, + -22.369417156770403, + -4.1274252185229266e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json index 706467e30..c161c74b3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -5.2103 ] ], - "lambda_ii": -0.20466275858745386, + "lambda_ii": -0.20466275860308863, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.73145055033746 + "Etot": -465.73145055033797 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.9621196343834 + "Etot": -465.96211963434587 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.0155030914523, - "delta_E": 0.23066908404607747 + "Etot": -466.0155030913695, + "delta_E": 0.23066908400798972 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.0308902424095, - "delta_E": 0.053383457068691256 + "Etot": -466.03089024233765, + "delta_E": 0.05338345702354484 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.03557985448504, - "delta_E": 0.015387150957248632 + "Etot": -466.0355798544159, + "delta_E": 0.015387150968076038 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.0369742022309, - "delta_E": 0.0046896120756553875 + "Etot": -466.036974202158, + "delta_E": 0.004689612078362376 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.0374776918504, - "delta_E": 0.0013943477458319552 + "Etot": -466.0374776917716, + "delta_E": 0.0013943477420616547 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.0376442967632, - "delta_E": 0.0005034896196517057 + "Etot": -466.03764429668234, + "delta_E": 0.0005034896135612265 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.0376976818324, - "delta_E": 0.00016660491272457083 + "Etot": -466.0376976817505, + "delta_E": 0.00016660491088776161 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.0377135546661, - "delta_E": 5.3385069130177295e-05 + "Etot": -466.0377135545853, + "delta_E": 5.3385068163433026e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.03771958278526, - "delta_E": 1.5872833801006344e-05 + "Etot": -466.0377195827044, + "delta_E": 1.587283457440041e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.0377211000895, - "delta_E": 6.0281189591519905e-06 + "Etot": -466.0377211000084, + "delta_E": 6.028119152500574e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -466.03772187776315, - "delta_E": 1.5173044730300166e-06 + "Etot": -466.03772187768146, + "delta_E": 1.517304086332986e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -12.818401750798625, - 1.020669635046557e-15, - -3.483649129547603, - -1.9726547546893784e-07, - -3.3536882340475462, - -2.0837930057289136e-07, - -3.4647200020548, - 4.147088437773233e-09, - -0.09211862878898348, - 4.502445428934996e-07, - -3.483649129547603, - 1.9726547546893784e-07, - -14.568532007249749, - -2.4684539981716147e-16, - -3.674684547749347, - -2.4782733289173106e-08, - -3.7665200763790065, - 2.0139738402805223e-07, - -0.023614774091288145, - -2.6462479983356585e-07, - -3.3536882340475462, - 2.0837930057289136e-07, - -3.674684547749347, - 2.4782733289173106e-08, - -9.116545783521712, - 1.1821966310406684e-15, - -3.868328841807549, - 1.9415362929119503e-07, - -0.047560954972401495, - 1.1189758289490281e-07, - -3.4647200020548, - -4.147088437773233e-09, - -3.7665200763790065, - -2.0139738402805223e-07, - -3.868328841807549, - -1.9415362929119503e-07, - -9.282696096007925, - 1.2639065366917707e-15, - -0.04458698733387641, - -8.167088688438321e-08, - -0.09211862878898348, - -4.502445428934996e-07, - -0.023614774091288145, - 2.6462479983356585e-07, - -0.047560954972401495, - -1.1189758289490281e-07, - -0.04458698733387641, - 8.167088688438321e-08, - -0.20466275858745386, - 1.7051946964091405e-16 + -12.818401913783404, + 5.058679771001788e-16, + -3.483648824620686, + -1.8236266849390795e-07, + -3.3536888606039974, + -1.9956744643438884e-07, + -3.4647194240877925, + 1.5900037612939162e-08, + -0.09211863140643893, + 4.507344090139509e-07, + -3.483648824620686, + 1.8236266849390795e-07, + -14.568531329952293, + 1.2744359851471488e-15, + -3.6746855216809986, + -2.4767028763115876e-08, + -3.7665195172476755, + 2.043242827846371e-07, + -0.02361477323389576, + -2.6363288392871695e-07, + -3.3536888606039974, + 1.9956744643438884e-07, + -3.6746855216809986, + 2.4767028763115876e-08, + -9.116546908594326, + 6.937446480867551e-16, + -3.8683291225171614, + 1.9601885802807495e-07, + -0.04756095869616147, + 1.123797314777197e-07, + -3.4647194240877925, + -1.5900037612939162e-08, + -3.7665195172476755, + -2.043242827846371e-07, + -3.8683291225171614, + -1.9601885802807495e-07, + -9.282695485028444, + -2.1882603854890944e-16, + -0.04458697837848029, + -8.120027089544005e-08, + -0.09211863140643893, + -4.507344090139509e-07, + -0.02361477323389576, + 2.6363288392871695e-07, + -0.04756095869616147, + -1.123797314777197e-07, + -0.04458697837848029, + 8.120027089544005e-08, + -0.20466275860308863, + 1.8528159458260885e-16 ] ] }, @@ -391,38 +391,38 @@ ], "complex128", [ - -12.162895998761128, - 8.158683804890496e-16, - -3.551630754466109, - -2.0033228214634968e-07, - -3.356557032731644, - -2.0959714013496993e-07, - -3.4669076526959732, - 2.4496247689445473e-09, - -3.551630754466109, - 2.0033228214634968e-07, - -14.462924834525184, - 6.818569553868101e-16, - -3.6580578040996077, - -2.5961542815477367e-08, - -3.7510063833277894, - 2.0110764478168714e-07, - -3.356557032731644, - 2.0959714013496993e-07, - -3.6580578040996077, - 2.5961542815477367e-08, - -8.949840919135909, - 8.686343225492411e-16, - -3.8229735509605125, - 1.942284365228546e-07, - -3.4669076526959732, - -2.4496247689445473e-09, - -3.7510063833277894, - -2.0110764478168714e-07, - -3.8229735509605125, - -1.942284365228546e-07, - -9.11887219030795, - 2.8478152193266626e-16 + -12.162896152266436, + 1.0841106570398845e-16, + -3.5516304072554012, + -1.8158541541035553e-07, + -3.3565576670171513, + -1.9962868233084604e-07, + -3.4669071238670246, + 1.5302112809644317e-08, + -3.5516304072554012, + 1.8158541541035553e-07, + -14.46292417251897, + -4.954852180328299e-16, + -3.6580587873981583, + -2.651634084936355e-08, + -3.751005825540162, + 2.034905164472689e-07, + -3.3565576670171513, + 1.9962868233084604e-07, + -3.6580587873981583, + 2.651634084936355e-08, + -8.949842038351095, + 6.780608357028297e-16, + -3.822973828838, + 1.9610402289864046e-07, + -3.4669071238670246, + -1.5302112809644317e-08, + -3.751005825540162, + -2.034905164472689e-07, + -3.822973828838, + -1.9610402289864046e-07, + -9.118871579382757, + -2.4111654559389767e-16 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json index 114d65bfa..417de41c4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05046112150143, - 1.7701584902029347e-16, - 13.894664728305818, - -0.5007944005849847, - 8.930452746576204, - -0.7743099303455374, + 2.7142430183111665e-16, + 13.894664728305825, + -0.5007944005849836, + 8.9304527465762, + -0.7743099303455369, 7.4736241801303525, 1.8596590946147986, - 6.216166065203608, - -1.0819918539211524, - 13.894664728305818, - 0.5007944005849847, - 162.81537255860363, - 4.130369810473513e-16, - 4.943163659046102, - 0.16580259339121764, - 3.5760970262855674, - 0.24834668842894805, - 2.253922191808077, - -0.3145885601844371, - 8.930452746576204, - 0.7743099303455374, - 4.943163659046102, - -0.16580259339121764, + 6.216166065203605, + -1.0819918539211497, + 13.894664728305825, + 0.5007944005849836, + 162.81537255860368, + 6.903618111791444e-16, + 4.943163659046106, + 0.16580259339121556, + 3.5760970262855705, + 0.24834668842894672, + 2.2539221918080723, + -0.3145885601844385, + 8.9304527465762, + 0.7743099303455369, + 4.943163659046106, + -0.16580259339121556, 156.29951138043643, - 5.192464904595275e-16, - 2.0267626121829956, - -0.1774925917062513, - 1.0625530056771941, - -1.1791303441312813, + 4.071364527466749e-16, + 2.0267626121829965, + -0.17749259170625226, + 1.0625530056771935, + -1.1791303441312802, 7.4736241801303525, -1.8596590946147986, - 3.5760970262855674, - -0.24834668842894805, - 2.0267626121829956, - 0.1774925917062513, + 3.5760970262855705, + -0.24834668842894672, + 2.0267626121829965, + 0.17749259170625226, 157.1917656150188, - 4.130369810473513e-16, - 2.448529720699711, - -0.03546753725273606, - 6.216166065203608, - 1.0819918539211524, - 2.253922191808077, - 0.3145885601844371, - 1.0625530056771941, - 1.1791303441312813, - 2.448529720699711, - 0.03546753725273606, + 4.720422640541159e-17, + 2.4485297206997103, + -0.035467537252738705, + 6.216166065203605, + 1.0819918539211497, + 2.2539221918080723, + 0.3145885601844385, + 1.0625530056771935, + 1.1791303441312802, + 2.4485297206997103, + 0.035467537252738705, 157.77186619470203, - -7.080633960811739e-17 + 2.3602113202705794e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55492215618412, - -4.248380376487042e-16, + -8.260739620947026e-16, 14.642596845375966, - 0.5212418001609699, + 0.5212418001609707, 9.394354670969117, - -0.9463702574259837, - 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@@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json index 5647f7f0b..da77fa6ff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.3107523934561, - "odd_energy": 2.187740020961016, + "energy": -463.31075239889833, + "odd_energy": 2.187740015518739, "homo_energy": -11.3311, "lumo_energy": -1.6317, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3107523946438 + "Etot": -463.3107524002456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8296985872392639 + "Etot": -0.8296985872414409 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -19.362837125496537, - -1.414214788162634e-16, - -3.8578524772372513, - -2.2196540217744908e-07, - -3.7200089583587417, - -2.1935122613759957e-07, - -3.828448823460625, - 1.442479705683967e-08, + -19.36283735681972, + 9.474101815893752e-16, + -3.8578522033818676, + -2.1193477564561595e-07, + -3.7200095931829416, + -2.114968007275199e-07, + -3.8284482336956596, + 2.548218293143096e-08, 0.0, 0.0, 0.0, 0.0, - -3.8578524772372513, - 2.2196540217744908e-07, - -20.637754574246557, - -6.606169644954817e-17, - -3.9615277417639847, - -3.706773385939768e-08, - -4.056038302753296, - 2.2581480921837746e-07, + -3.8578522033818676, + 2.1193477564561595e-07, + -20.63775374136682, + -2.8120786164629786e-16, + -3.9615286273428043, + -3.477674655067425e-08, + 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json index c50978914..0ebf393d2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -465.73383480800146, + "energy": -465.7338348107226, "odd_energy": 0.0, "homo_energy": 0.0367, "lumo_energy": null, @@ -140,7 +140,7 @@ -5.404 ] ], - "lambda_ii": 0.0363218294569621, + "lambda_ii": 0.03632182966333182, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.47540985904857 + "Etot": -465.47540985904965 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.671418509033 + "Etot": -465.67141850942045 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.71611344450184, - "delta_E": 0.19600864998441697 + "Etot": -465.7161134450374, + "delta_E": 0.19600865037082407 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.72862445815576, - "delta_E": 0.044694935468841686 + "Etot": -465.72862445872283, + "delta_E": 0.04469493561704305 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.7322781250272, - "delta_E": 0.012511013653914474 + "Etot": -465.7322781256049, + "delta_E": 0.012511013685236954 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.7333241121479, - "delta_E": 0.0036536668714657002 + "Etot": -465.7333241127305, + "delta_E": 0.0036536668820999086 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.73358830286173, - "delta_E": 0.0010459871207854383 + "Etot": -465.7335883034452, + "delta_E": 0.0010459871255224776 }, { "iteration": 8, "eff iteration": 8, - "Etot": 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-0.5007944005849847, - 8.930452746576204, - -0.7743099303455374, + 2.7142430183111665e-16, + 13.894664728305825, + -0.5007944005849836, + 8.9304527465762, + -0.7743099303455369, 7.4736241801303525, 1.8596590946147986, - 6.216166065203608, - -1.0819918539211524, - 13.894664728305818, - 0.5007944005849847, - 162.81537255860363, - 4.130369810473513e-16, - 4.943163659046102, - 0.16580259339121764, - 3.5760970262855674, - 0.24834668842894805, - 2.253922191808077, - -0.3145885601844371, - 8.930452746576204, - 0.7743099303455374, - 4.943163659046102, - -0.16580259339121764, + 6.216166065203605, + -1.0819918539211497, + 13.894664728305825, + 0.5007944005849836, + 162.81537255860368, + 6.903618111791444e-16, + 4.943163659046106, + 0.16580259339121556, + 3.5760970262855705, + 0.24834668842894672, + 2.2539221918080723, + -0.3145885601844385, + 8.9304527465762, + 0.7743099303455369, + 4.943163659046106, + -0.16580259339121556, 156.29951138043643, - 5.192464904595275e-16, - 2.0267626121829956, - 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-318,37 +318,37 @@ "complex128", [ 183.55492215618412, - -4.248380376487042e-16, + -8.260739620947026e-16, 14.642596845375966, - 0.5212418001609699, + 0.5212418001609707, 9.394354670969117, - -0.9463702574259837, - 7.03947705814659, - 0.49360017375011883, + -0.9463702574259832, + 7.039477058146593, + 0.49360017375011944, 14.642596845375966, - -0.5212418001609699, - 163.57786894363326, - -2.8322535843246945e-16, - 4.894151269109878, - 0.4945947989088262, + -0.5212418001609707, + 163.5778689436332, + -1.1801056601352897e-16, + 4.89415126910988, + 0.49459479890882485, 3.8683405949263996, - -0.1927899754342516, + -0.19278997543425103, 9.394354670969117, - 0.9463702574259837, - 4.894151269109878, - -0.4945947989088262, + 0.9463702574259832, + 4.89415126910988, + -0.49459479890882485, 158.00984187278266, - 8.9688030170282e-16, - 2.916192443154619, + 8.02471848891997e-16, + 2.9161924431546216, 1.9406297632250464, - 7.03947705814659, - -0.49360017375011883, + 7.039477058146593, + 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-463.3107523934561, - "odd_energy": 2.187740020961016, + "energy": -463.31075239889833, + "odd_energy": 2.187740015518739, "homo_energy": -11.3311, "lumo_energy": -1.6317, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3107523946438 + "Etot": -463.3107524002456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8296985872392639 + "Etot": -0.8296985872414409 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -19.362837125496537, - -1.414214788162634e-16, - -3.8578524772372513, - -2.2196540217744908e-07, - -3.7200089583587417, - -2.1935122613759957e-07, - -3.828448823460625, - 1.442479705683967e-08, + -19.36283735681972, + 9.474101815893752e-16, + -3.8578522033818676, + -2.1193477564561595e-07, + -3.7200095931829416, + -2.114968007275199e-07, + -3.8284482336956596, + 2.548218293143096e-08, 0.0, 0.0, 0.0, 0.0, - -3.8578524772372513, - 2.2196540217744908e-07, - -20.637754574246557, - -6.606169644954817e-17, - 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-4.98706712369719e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.44197648009761076, - 2.5673780621944757e-16, - -1.404804921995337, - -1.4366046713240632e-06, + -0.4419764800974127, + 1.141405051542108e-16, + -1.4048049219949197, + -1.436607448860516e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.404804921995337, - 1.4366046713240632e-06, - 0.027127186478005348, - 1.6408424647870132e-16 + -1.4048049219949197, + 1.436607448860516e-06, + 0.027127186476789265, + 3.4089105693115276e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.574723364687849, - 0.565955404114107, - 0.49967879366338014, - 0.49925065612053393, - 0.5663953466331265, - 0.5482666314723005 + 0.5747233581629032, + 0.5659551295795066, + 0.49967879722770003, + 0.49925066220635606, + 0.5663953466332385, + 0.5482666304513172 ], [ - 0.574723364687849, - 0.565955404114107, - 0.49967879366338014, - 0.49925065612053393, - 0.5663953466331265, - 0.5482666314723005 + 0.5747233581629032, + 0.5659551295795066, + 0.49967879722770003, + 0.49925066220635606, + 0.5663953466332385, + 0.5482666304513172 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json index ca597edae..d0712d65e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.87982046330347, - 2.3602113202705795e-16, - 13.71906722233099, - -0.498204187001095, - 8.808063875321482, - -0.779618606460615, + 2.4192166032773437e-16, + 13.719067222331002, + -0.49820418700109526, + 8.80806387532148, + -0.7796186064606153, 7.378813920889637, 1.8627606754726205, - 13.71906722233099, - 0.498204187001095, - 162.91609380833177, - 4.3368883009971913e-16, - 4.888716926941642, - 0.16806575999365714, - 3.5376278850308442, - 0.24787084164293402, - 8.808063875321482, - 0.779618606460615, - 4.888716926941642, - -0.16806575999365714, - 156.46120659918958, - 7.080633960811739e-16, - 1.9975598585692036, - -0.18612177973122307, + 13.719067222331002, + 0.49820418700109526, + 162.91609380833182, + 6.018538866689977e-16, + 4.888716926941646, + 0.16806575999365614, + 3.537627885030847, + 0.247870841642934, + 8.80806387532148, + 0.7796186064606153, + 4.888716926941646, + -0.16806575999365614, + 156.4612065991896, + 5.472739998877406e-16, + 1.9975598585692047, + -0.18612177973122432, 7.378813920889637, -1.8627606754726205, - 3.5376278850308442, - -0.24787084164293402, - 1.9975598585692036, - 0.18612177973122307, + 3.537627885030847, + -0.247870841642934, + 1.9975598585692047, + 0.18612177973122432, 157.35262390757444, - 6.077544149696742e-16 + 5.664507168649392e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.82395384121642, - 3.5993222634126323e-16, - 12.937066299714571, - 1.07947941878546, - 9.408844214937236, + 183.8239538412164, + 1.1801056601352897e-16, + 12.937066299714564, + 1.0794794187854597, + 9.408844214937233, 0.32412018724706076, - 7.372086378243655, - 0.9215285716284436, - 12.937066299714571, - -1.07947941878546, + 7.372086378243661, + 0.9215285716284446, + 12.937066299714564, + -1.0794794187854597, 163.82897526359557, - 2.6552377353044017e-16, - 5.450479717491399, - 0.6741742783778212, - 3.7204257943203256, - -1.4844861132990408, - 9.408844214937236, + 1.1801056601352897e-16, + 5.450479717491405, + 0.6741742783778217, + 3.720425794320331, + -1.484486113299043, + 9.408844214937233, -0.32412018724706076, - 5.450479717491399, - -0.6741742783778212, - 159.708700260721, - 2.1241901882435215e-16, - 2.436586458559152, - -0.05748643616940454, - 7.372086378243655, - -0.9215285716284436, - 3.7204257943203256, - 1.4844861132990408, - 2.436586458559152, - 0.05748643616940454, - 156.56659114388296, - -3.658327546419397e-16 + 5.450479717491405, + -0.6741742783778217, + 159.70870026072095, + 1.5341373581758765e-16, + 2.43658645855915, + -0.057486436169404305, + 7.372086378243661, + -0.9215285716284446, + 3.720425794320331, + 1.484486113299043, + 2.43658645855915, + 0.057486436169404305, + 156.56659114388302, + 1.1801056601352897e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json index 0e9ad3fb0..e6a18f0cb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.4984925691891 + "Etot": -465.4984925691894 }, { "iteration": 3, "eff iteration": 3, "Etot": -465.49849260354574, - "delta_E": 1.542214431816388e-07 + "delta_E": 1.542219265529174e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.49849261635933, - "delta_E": 3.43566770284824e-08 + "Etot": -465.49849261636035, + "delta_E": 3.4356387005716355e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4984926184581, - "delta_E": 1.2813592544622234e-08 + "Etot": -465.49849261845674, + "delta_E": 1.2814462612923362e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8303010437870991 + "Etot": -0.830301113042248 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -15.19843537330659, - 1.0949181220636593e-15, - -3.594282917747663, - -2.0259692453782647e-07, - -3.4360656287009634, - -2.118584497895303e-07, - -3.5567117598489135, - 1.0388432741312468e-08, + -15.198435593230354, + 8.962989349913409e-16, + -3.594282654682559, + -1.9386850642920087e-07, + -3.4360662679852534, + -2.0651058169530502e-07, + -3.5567111138918457, + 1.89194864298755e-08, 0.0, 0.0, 0.0, 0.0, - -3.594282917747663, - 2.0259692453782647e-07, - -16.194465809284488, - 6.086992188767666e-16, - -3.6679196892844335, - -2.599927624671557e-08, - -3.766951036168478, - 2.0272913398082447e-07, + -3.594282654682559, + 1.9386850642920087e-07, + -16.194465211305964, + 2.597045692682706e-16, + -3.6679206745077297, + -2.5977836879274323e-08, + -3.7669504835910343, + 2.0581003510202227e-07, 0.0, 0.0, 0.0, 0.0, - -3.4360656287009634, - 2.118584497895303e-07, - -3.6679196892844335, - 2.599927624671557e-08, - -10.732463038564141, - 1.5352961975886879e-15, - -3.81825554485131, - 1.9311462019875638e-07, + -3.4360662679852534, + 2.0651058169530502e-07, + -3.6679206745077297, + 2.5977836879274323e-08, + -10.732464234217792, + 1.590432410120218e-15, + -3.8182558219916762, + 1.950783575749389e-07, 0.0, 0.0, 0.0, 0.0, - -3.5567117598489135, - -1.0388432741312468e-08, - -3.766951036168478, - -2.0272913398082447e-07, - -3.81825554485131, - -1.9311462019875638e-07, - -10.910935464218225, - 2.7751421857906585e-16, + -3.5567111138918457, + -1.89194864298755e-08, + -3.7669504835910343, + -2.0581003510202227e-07, + -3.8182558219916762, + -1.950783575749389e-07, + -10.910934910795685, + 6.501819739220838e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.4421344408380871, - 2.303910686161403e-16, - -1.4048664076116544, - -1.4366985820708762e-06, + -0.44213446008228036, + 1.505752950337875e-16, + -1.4048664023399091, + -1.4367013541822114e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.4048664076116544, - 1.4366985820708762e-06, - 0.026983918944584403, - 2.501980750276784e-16 + -1.4048664023399091, + 1.4367013541822114e-06, + 0.026983903561203778, + -2.1514950774303216e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -15.198435373306586, - 1.2168460960483247e-15, - -3.594282917747666, - -2.0259692499689575e-07, - -3.4360656287009634, - -2.1185845024213052e-07, - -3.5567117598489135, - 1.038843251500364e-08, + -15.198435593230352, + 8.549525715904558e-16, + -3.594282654682559, + -1.9386850607979954e-07, + -3.4360662679852534, + -2.0651058268918545e-07, + -3.5567111138918457, + 1.8919486227276418e-08, 0.0, 0.0, 0.0, 0.0, - -3.594282917747666, - 2.0259692499689575e-07, - -16.19446580928448, - 3.149389761308236e-16, - -3.6679196892844335, - -2.599927625726683e-08, - -3.7669510361684813, - 2.0272913307634628e-07, + -3.594282654682559, + 1.9386850607979954e-07, + -16.194465211305964, + -1.3897229274043958e-16, + -3.6679206745077275, + -2.5977837612760767e-08, + -3.7669504835910397, + 2.0581003541186335e-07, 0.0, 0.0, 0.0, 0.0, - -3.4360656287009634, - 2.1185845024213052e-07, - -3.6679196892844335, - 2.599927625726683e-08, - -10.732463038564141, - 1.578780856498041e-15, - -3.8182555448513127, - 1.9311462060713828e-07, + -3.4360662679852534, + 2.0651058268918545e-07, + -3.6679206745077275, + 2.5977837612760767e-08, + -10.732464234217796, + 1.7879098644138976e-15, + -3.8182558219916736, + 1.95078357420241e-07, 0.0, 0.0, 0.0, 0.0, - -3.5567117598489135, - -1.038843251500364e-08, - -3.7669510361684813, - -2.0272913307634628e-07, - -3.8182555448513127, - -1.9311462060713828e-07, - -10.910935464218229, - 2.8386462884974973e-16, + -3.5567111138918457, + -1.8919486227276418e-08, + -3.7669504835910397, + -2.0581003541186335e-07, + -3.8182558219916736, + -1.95078357420241e-07, + -10.910934910795683, + 4.904617198557023e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.4421344408380452, - 2.13895411388355e-16, - -1.4048664076116193, - -1.436698582061653e-06, + -0.44213446008229645, + 1.5864062287153466e-16, + -1.4048664023399322, + -1.4367013541208405e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4048664076116193, - 1.436698582061653e-06, - 0.02698391894461812, - 2.3033169058857837e-16 + -1.4048664023399322, + 1.4367013541208405e-06, + 0.026983903561182587, + -1.6075702864088053e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-pw2wan.json index 84e6ca899..732cbb80a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-w2kcp.json index 05d7e93b2..40a29346a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json index db6cf81e7..106a91033 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann.json @@ -129,7 +129,7 @@ "Im/Re ratio": [], "centers": [ [ - 3.348016, + 3.348017, -3.19214, -3.417119 ], @@ -151,9 +151,9 @@ ], "spreads": [ 0.51697195, - 0.47901781, - 0.50796491, - 0.50362979 + 0.47901783, + 0.50796487, + 0.50362981 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann_preproc.json index a7d5d075c..df8c2d0bb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-pw2wan.json index 341c10de6..9b3cdfac9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-w2kcp.json index c324b19b6..03e9afe2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann.json index 6d915b696..195df59ca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann_preproc.json index 96b996a0b..81ac30705 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json index 4e00bd99d..01acd44c6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json index e5425917a..8001a7c32 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json index 072a08958..549bd832a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_1-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.13254659431321467, - 0.039800297327243, - 0.01447357126878445, - 0.0015990231242351274, - 0.0004924826986505793, - 0.0012548899802696416, - 3.475697734622225e-05, - 0.1426090957329131, - 0.0030550286266792987, - 0.006848621313627239, - 0.0017204801732906075, - -0.000593691341714659, - -0.00048724479253656834, - 2.881187737661564e-05, - 0.10197824773403073, - 0.001039974029346898, - 0.008085789178183561, - -1.1381125119083502e-05, - -0.0007743033161320543, - -0.0006987235021306182, - 1.3180677345106044e-05, - 0.07707853688178472, - -0.0033786509584001773, - 0.004721289921225533, - -0.0001667059554633508, - -0.0004951522973385065, - -0.000404535042086978, - 6.211449495244125e-06, - 0.05610907921987763, - -0.0005732385776116553, - 0.003919580616469256, - -0.0002764697539616107, - -0.00029008709162901266, - -0.0002127203026453043, - 2.4665692190389043e-06, - 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json index c994d790f..fc25a236c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3698968592218 + "Etot": -463.3698968592221 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.8046344697723975 + "Etot": 2.8046334239529274 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -19.269261409405683, - 1.3729533276881945e-15, - -3.042067739183881, - 2.5711431317189297e-08, - -3.273479568687498, - -2.2741459121392122e-08, - -3.233489949659103, - 1.189202892529894e-07, + -19.26925613590626, + 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- -3.233489949659103, - -1.189202892529894e-07, - -4.367724985470128, - -5.9355237551210334e-08, - -3.217233085221009, - -6.221073506713926e-08, - -14.890012596030289, - -3.891623996779902e-16, + -3.2334898592573076, + -1.189640840651519e-07, + -4.367724741517962, + -5.936614570563646e-08, + -3.217233099528722, + -6.222052819363335e-08, + -14.890011742296982, + 1.413113194075295e-15, 0.0, 0.0, 0.0, @@ -351,10 +351,10 @@ 0.0, 0.0, 0.0, - 1.3282306287087169, - -2.4661096014844617e-16, - -0.9750925801649514, - 2.4089043406599583e-08, + 1.3282303919911322, + 8.656296210373947e-17, + -0.9750925918461029, + 2.4087273554299754e-08, 0.0, 0.0, 0.0, @@ -363,10 +363,10 @@ 0.0, 0.0, 0.0, - -0.9750925801649514, - -2.4089043406599583e-08, - 0.0740866061776662, - 2.5118361692098545e-17 + -0.9750925918461029, + -2.4087273554299754e-08, + 0.07408631998551138, + 4.3423556150418137e-17 ] ] }, @@ -378,50 +378,50 @@ ], "complex128", [ - -19.26926140940568, - 1.51266961833558e-15, - -3.042067739183881, - 2.571143100858995e-08, - -3.2734795686874953, - -2.274145837680489e-08, - -3.233489949659103, - 1.1892028917888225e-07, + -19.269256135906247, + -7.11789837180404e-16, + -3.0420677168603283, + 2.5797972059485504e-08, + -3.27347965753705, + -2.2708915405988683e-08, + -3.2334898592573076, + 1.189640839675878e-07, 0.0, 0.0, 0.0, 0.0, - -3.042067739183881, - -2.571143100858995e-08, - -25.175395541563528, - 4.685575976557208e-16, - -4.278599639646413, - -5.0355672215183055e-08, - -4.367724985470128, - 5.935523778646265e-08, + -3.0420677168603283, + -2.5797972059485504e-08, + -25.17539807208207, + 1.7646384944776793e-15, + -4.278599917442068, + -5.036220922100413e-08, + -4.367724741517962, + 5.9366146453822304e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734795686874953, - 2.274145837680489e-08, - -4.278599639646413, - 5.0355672215183055e-08, - -15.014395501781594, - 2.0135305230037463e-16, - -3.217233085221009, - 6.221073497818074e-08, + -3.27347965753705, + 2.2708915405988683e-08, + -4.278599917442068, + 5.036220922100413e-08, + -15.014399050786796, + 7.570241586938922e-16, + -3.217233099528722, + 6.222052859461449e-08, 0.0, 0.0, 0.0, 0.0, - -3.233489949659103, - -1.1892028917888225e-07, - -4.367724985470128, - -5.935523778646265e-08, - -3.217233085221009, - -6.221073497818074e-08, - -14.890012596030287, - -3.068237689492261e-16, + -3.2334898592573076, + -1.189640839675878e-07, + -4.367724741517962, + -5.9366146453822304e-08, + -3.217233099528722, + -6.222052859461449e-08, + -14.89001174229699, + 1.402417681843251e-15, 0.0, 0.0, 0.0, @@ -434,10 +434,10 @@ 0.0, 0.0, 0.0, - 1.3282306287087167, - -2.0137769935882051e-16, - -0.9750925801649539, - 2.408904340267379e-08, + 1.3282303919911465, + 2.128392174077609e-16, + -0.9750925918461238, + 2.4087273557999855e-08, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -0.9750925801649539, - -2.408904340267379e-08, - 0.07408660617769687, - 2.3365108945660225e-17 + -0.9750925918461238, + -2.4087273557999855e-08, + 0.07408631998553764, + 5.4570585048925865e-18 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -14.386661731025372, - 1.2984426421121228e-15, - -3.042067739183881, - 2.5711431570392635e-08, - -3.2734795686874953, - -2.2741459267385067e-08, - -3.2334899496590945, - 1.1892028909626356e-07, + -14.386661719684353, + -1.9871596053981233e-16, + -3.0420677168603283, + 2.579797178099185e-08, + -3.2734796575370555, + -2.270891532955577e-08, + -3.2334898592573076, + 1.1896408398894039e-07, 0.0, 0.0, 0.0, 0.0, - -3.042067739183881, - -2.5711431570392635e-08, - -19.655399836675098, - 8.923467285249009e-16, - -4.278599639646422, - -5.0355671950169296e-08, - -4.367724985470128, - 5.9355236986526304e-08, + -3.0420677168603283, + -2.579797178099185e-08, + -19.65539981653646, + 2.0575100588327262e-15, + -4.278599917442063, + -5.0362210444296335e-08, + -4.367724741517962, + 5.936614607562162e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734795686874953, - 2.2741459267385067e-08, - -4.278599639646422, - 5.0355671950169296e-08, - -10.347350645626525, - 1.028520173336158e-16, - -3.217233085221004, - 6.221073551238878e-08, + -3.2734796575370555, + 2.270891532955577e-08, + -4.278599917442063, + 5.0362210444296335e-08, + -10.347350914813964, + 7.365060565102783e-16, + -3.2172330995287246, + 6.222052822871878e-08, 0.0, 0.0, 0.0, 0.0, - -3.2334899496590945, - -1.1892028909626356e-07, - -4.367724985470128, - -5.9355236986526304e-08, - -3.217233085221004, - -6.221073551238878e-08, - -10.205038603823429, - -4.496808939025044e-16, + -3.2334898592573076, + -1.1896408398894039e-07, + -4.367724741517962, + -5.936614607562162e-08, + -3.2172330995287246, + -6.222052822871878e-08, + -10.205038366115398, + 1.4235754258381765e-15, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -1.280527034831575, - -2.6245381358553513e-16, - -0.9941666509233822, - 2.2060573018369902e-08, + -1.2805270348338091, + 7.537134622632851e-17, + -0.994166650922346, + 2.2058733839838352e-08, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -0.9941666509233822, - -2.2060573018369902e-08, - -0.3932197958699698, - 2.4496892162606267e-17 + -0.994166650922346, + -2.2058733839838352e-08, + -0.39321979586766115, + 3.6088692846201043e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -14.386661731025372, - 1.521814748997234e-15, - -3.042067739183881, - 2.5711431225587502e-08, - -3.2734795686874953, - -2.2741458602712873e-08, - -3.2334899496590945, - 1.1892028928230034e-07, + -14.386661719684353, + -7.525165915389427e-16, + -3.0420677168603256, + 2.5797972314530337e-08, + -3.2734796575370555, + -2.2708914586752402e-08, + -3.2334898592573076, + 1.1896408386004176e-07, 0.0, 0.0, 0.0, 0.0, - -3.042067739183881, - -2.5711431225587502e-08, - -19.655399836675098, - 4.672842788463285e-16, - -4.278599639646422, - -5.035567248976965e-08, - -4.367724985470128, - 5.935523743054752e-08, + -3.0420677168603256, + -2.5797972314530337e-08, + -19.65539981653646, + 1.6958454706592895e-15, + -4.278599917442063, + -5.036220982640858e-08, + -4.367724741517962, + 5.9366146773608985e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734795686874953, - 2.2741458602712873e-08, - -4.278599639646422, - 5.035567248976965e-08, - -10.347350645626522, - 1.416480179210385e-16, - -3.217233085221004, - 6.221073535994201e-08, + -3.2734796575370555, + 2.2708914586752402e-08, + -4.278599917442063, + 5.036220982640858e-08, + -10.347350914813962, + 7.237910554695308e-16, + -3.2172330995287246, + 6.2220528468934e-08, 0.0, 0.0, 0.0, 0.0, - -3.2334899496590945, - -1.1892028928230034e-07, - -4.367724985470128, - -5.935523743054752e-08, - -3.217233085221004, - -6.221073535994201e-08, - -10.205038603823434, - -3.7728949521311285e-16, + -3.2334898592573076, + -1.1896408386004176e-07, + -4.367724741517962, + -5.9366146773608985e-08, + -3.2172330995287246, + -6.2220528468934e-08, + -10.205038366115394, + 1.3191759840184657e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -1.2805270348315791, - -1.9577889494554372e-16, - -0.9941666509233876, - 2.206057300213997e-08, + -1.2805270348338, + 2.3036675004446077e-16, + -0.9941666509223794, + 2.2058733832263088e-08, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -0.9941666509233876, - -2.206057300213997e-08, - -0.3932197958699219, - 2.7249183599082796e-17 + -0.9941666509223794, + -2.2058733832263088e-08, + -0.3932197958676027, + 4.913016190168867e-18 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.6039799840511915, - 0.5430123368992299, - 0.5049632519571052, - 0.5098084365302769, - 0.6032546115311253, - 0.38690185715884223 + 0.6039793333174283, + 0.5430125880204779, + 0.5049636034727089, + 0.5098083726612676, + 0.6032545567927134, + 0.3869016202069598 ], [ - 0.6039799840511915, - 0.5430123368992299, - 0.5049632519571052, - 0.5098084365302769, - 0.6032546115311253, - 0.38690185715884223 + 0.6039793333174283, + 0.5430125880204779, + 0.5049636034727089, + 0.5098083726612676, + 0.6032545567927134, + 0.3869016202069598 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json index 4fdaf58f2..992791983 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.79740475265658, - 5.192464904595275e-16, - 13.732225120622799, - -0.5390383922794469, - 8.81540037955812, - -0.7590075117804135, + 4.1893750934802778e-16, + 13.732225120622802, + -0.5390383922794466, + 8.815400379558122, + -0.7590075117804126, 7.459846754259347, - 1.8911940412045576, - 13.732225120622799, - 0.5390383922794469, - 162.9040473575137, - 8.40825282846394e-17, - 4.886402999030077, - 0.0932100716515253, - 3.545669639426717, - 0.2037584510429887, - 8.81540037955812, - 0.7590075117804135, - 4.886402999030077, - -0.0932100716515253, - 156.45809856818045, - 2.8322535843246945e-16, - 1.9042264667280657, - -0.17368120357842634, + 1.8911940412045587, + 13.732225120622802, + 0.5390383922794466, + 162.90404735751375, + 4.720422640541159e-17, + 4.886402999030079, + 0.093210071651524, + 3.5456696394267233, + 0.20375845104298618, + 8.815400379558122, + 0.7590075117804126, + 4.886402999030079, + -0.093210071651524, + 156.45809856818047, + 4.779427923547922e-16, + 1.9042264667280655, + -0.17368120357842862, 7.459846754259347, - -1.8911940412045576, - 3.545669639426717, - -0.2037584510429887, - 1.9042264667280657, - 0.17368120357842634, - 157.1878038689839, - 1.0856972073244664e-15 + -1.8911940412045587, + 3.5456696394267233, + -0.20375845104298618, + 1.9042264667280655, + 0.17368120357842862, + 157.18780386898388, + 7.552676224865853e-16 ] ] }, @@ -289,35 +289,35 @@ "complex128", [ 183.7881100454425, - 1.5341373581758765e-16, + 5.900528300676448e-16, 12.95121964372042, - 1.1127360738939809, - 9.38135721710006, - 0.2664321258080848, - 7.370181491291199, - 0.9106157753589367, + 1.112736073893982, + 9.381357217100055, + 0.2664321258080841, + 7.370181491291206, + 0.9106157753589392, 12.95121964372042, - -1.1127360738939809, + -1.112736073893982, 163.7914300653759, - 0.0, + -2.8322535843246945e-16, 5.444070119677064, - 0.785040562456727, + 0.7850405624567249, 3.7346520473859184, - -1.4780841031987995, - 9.38135721710006, - -0.2664321258080848, + -1.4780841031988006, + 9.381357217100055, + -0.2664321258080841, 5.444070119677064, - -0.785040562456727, - 159.66606943685412, - 2.8322535843246945e-16, - 2.471871269816327, - -0.05132953211142717, - 7.370181491291199, - -0.9106157753589367, + -0.7850405624567249, + 159.66606943685406, + 1.8881690562164635e-16, + 2.4718712698163223, + -0.05132953211142567, + 7.370181491291206, + -0.9106157753589392, 3.7346520473859184, - 1.4780841031987995, - 2.471871269816327, - 0.05132953211142717, + 1.4780841031988006, + 2.4718712698163223, + 0.05132953211142567, 156.48028605438896, -1.1801056601352897e-16 ] @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json index 93fa02245..f2e67824e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3698968592218 + "Etot": -463.3698968592221 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.36989722625196 + "Etot": -463.36989722625225 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.3698972798505, - "delta_E": 3.670303855319802e-07 + "Etot": -463.36989727985076, + "delta_E": 3.670301921834786e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.36989729785165, - "delta_E": 5.359843085592039e-08 + "Etot": -463.3698972978533, + "delta_E": 5.359862420443289e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.36989730258915, - "delta_E": 1.8001036430063325e-08 + "Etot": -463.36989730259023, + "delta_E": 1.8002389869642734e-08 }, { "iteration": 6, "eff iteration": 6, "Etot": -463.36989730388814, - "delta_E": 4.737618573770006e-09 + "delta_E": 4.7370385282357394e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -3.3476030899546583 + "Etot": -3.3476030663830687 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -14.38582514353575, - 7.192787896173663e-16, - -3.042004664127986, - 2.570907322906542e-08, - -3.2734534001620603, - -2.269127965957007e-08, - -3.233475690070201, - 1.1887421547379186e-07, + -14.385825130505156, + -2.312618863304369e-16, + -3.042004638881914, + 2.5795601806124446e-08, + -3.273453489025871, + -2.2658737329686303e-08, + -3.2334755995663, + 1.1891800615050063e-07, 0.0, 0.0, 0.0, 0.0, - -3.042004664127986, - -2.570907322906542e-08, - -19.653840383725896, - 9.286663187285635e-16, - -4.2785045121725735, - -5.033500534521457e-08, - -4.367633009206828, - 5.933365944341148e-08, + -3.042004638881914, + -2.5795601806124446e-08, + -19.65384037634664, + 7.558871977658381e-16, + -4.278504792093127, + -5.034154385604961e-08, + -4.367632767059381, + 5.934457071518351e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734534001620603, - 2.269127965957007e-08, - -4.2785045121725735, - 5.033500534521457e-08, - -10.345846509797342, - -2.323981719966156e-16, - -3.2171621311973557, - 6.22612680980212e-08, + -3.273453489025871, + 2.2658737329686303e-08, + -4.278504792093127, + 5.034154385604961e-08, + -10.345846796023107, + 4.608157202562086e-16, + -3.2171621487084447, + 6.227106035667439e-08, 0.0, 0.0, 0.0, 0.0, - -3.233475690070201, - -1.1887421547379186e-07, - -4.367633009206828, - -5.933365944341148e-08, - -3.2171621311973557, - -6.22612680980212e-08, - -10.203540257390696, - 8.983968160765763e-17, + -3.2334755995663, + -1.1891800615050063e-07, + -4.367632767059381, + -5.934457071518351e-08, + -3.2171621487084447, + -6.227106035667439e-08, + -10.203540036263709, + 9.592419513516864e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -1.2803179311213086, - 4.302548955632915e-16, - -0.9942002836993133, - 2.2057380852568892e-08, + -1.2803179262509432, + 5.305337381898245e-16, + -0.9942002839760069, + 2.2055541834951354e-08, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -0.9942002836993133, - -2.2057380852568892e-08, - -0.39348361385637426, - -1.4569132987560706e-17 + -0.9942002839760069, + -2.2055541834951354e-08, + -0.39348360694051776, + 2.855510137889936e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -14.385825143535746, - 7.707264151049549e-16, - -3.0420046641279885, - 2.5709072773740952e-08, - -3.273453400162063, - -2.269127990547242e-08, - -3.233475690070201, - 1.188742158685168e-07, + -14.385825130505149, + -1.2278962220541458e-16, + -3.0420046388819117, + 2.5795601874740394e-08, + -3.273453489025868, + -2.2658737633478988e-08, + -3.2334755995663, + 1.1891800635565384e-07, 0.0, 0.0, 0.0, 0.0, - -3.0420046641279885, - -2.5709072773740952e-08, - -19.653840383725896, - 1.0705264138958826e-15, - -4.2785045121725735, - -5.0335003866084344e-08, - -4.3676330092068305, - 5.933365967327432e-08, + -3.0420046388819117, + -2.5795601874740394e-08, + -19.653840376346636, + 5.370526058998425e-16, + -4.278504792093124, + -5.0341544155084515e-08, + -4.367632767059381, + 5.9344571862857804e-08, 0.0, 0.0, 0.0, 0.0, - -3.273453400162063, - 2.269127990547242e-08, - -4.2785045121725735, - 5.0335003866084344e-08, - -10.345846509797338, - 3.501521384975572e-16, - -3.217162131197353, - 6.226126903239673e-08, + -3.273453489025868, + 2.2658737633478988e-08, + -4.278504792093124, + 5.0341544155084515e-08, + -10.345846796023102, + 1.745867069677994e-16, + -3.217162148708442, + 6.2271060057695e-08, 0.0, 0.0, 0.0, 0.0, - -3.233475690070201, - -1.188742158685168e-07, - -4.3676330092068305, - -5.933365967327432e-08, - -3.217162131197353, - -6.226126903239673e-08, - -10.203540257390685, - 1.0703961277442391e-15, + -3.2334755995663, + -1.1891800635565384e-07, + -4.367632767059381, + -5.9344571862857804e-08, + -3.217162148708442, + -6.2271060057695e-08, + -10.203540036263712, + 2.3251480322770532e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -1.2803179311212889, - 4.948174797003265e-16, - -0.9942002836993794, - 2.205738078235262e-08, + -1.280317926250944, + 5.014720729370724e-16, + -0.9942002839759948, + 2.2055541845046025e-08, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -0.9942002836993794, - -2.205738078235262e-08, - -0.3934836138557661, - -9.54784488627879e-18 + -0.9942002839759948, + -2.2055541845046025e-08, + -0.3934836069406693, + 1.5593804196343965e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-pw2wan.json index 927ff9d9e..86c5e638e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-w2kcp.json index 79bcfa15f..982ff57dd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json index b23180f3e..54a3c3a29 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann.json @@ -152,8 +152,8 @@ "spreads": [ 0.56381685, 0.36969147, - 0.50991064, - 0.51378219 + 0.50991063, + 0.5137822 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann_preproc.json index 457240749..2058e71f3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-pw2wan.json index 48a55b584..5c550dbc2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-w2kcp.json index c933879f6..9e2a78f6d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann.json index 53f7ec32d..24ac35c61 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann_preproc.json index d90320c98..7fd0ff236 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json index 61c1a9958..8af5acfae 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json index a9da201c5..65f7190fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json index 7b517cd47..2f387fc5b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_10-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.06678574395961027, - 0.0455556717894395, - 0.027292220435413583, - 0.0013491912733543685, - 0.0001893794822175294, - 0.0013107559934615969, - 0.0004274659173647185, - 0.0980209310080041, - 0.021076413995531406, - 0.014824901179185355, - -0.0011327548029611712, - 0.00016304924673419025, - 0.00011784846511651346, - -0.00035960420731393167, - 0.06746428297149554, - 0.005692855414510228, - 0.012079999441133553, - 0.00019509864701593957, - 3.8846823079952245e-05, - -0.0007237978006909904, - -0.000442549412618993, - 0.055267510052934156, - 0.00195538369353545, - 0.007688473201958538, - 0.0002234522952331575, - 3.396723712529731e-05, - -0.0005026363689442445, - -0.00023100725742798575, - 0.039069196020768464, - 0.0012470401972405436, - 0.006015461467075364, - 0.0003571561129417024, - 2.0844220091328228e-05, - -0.0003148178804480423, - -0.0001123876766276302, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.78889671472115 + "Etot": -465.7888967147217 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.235080224652039 + "Etot": 6.235080224688774 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.39481458112919, - 1.3166071359111689e-15, - -4.141097114686983, - -6.246507361432772e-08, - -3.5685909711356163, - -4.146173919366407e-08, - -3.6591475170290404, - 9.219115724356441e-08, + -22.394814818969262, + 6.78624971982126e-16, + -4.14109736876852, + -6.254779183051895e-08, + -3.5685912986685, + -4.167067512073918e-08, + -3.6591469234740335, + 9.206438545378816e-08, 0.0, 0.0, 0.0, 0.0, - -4.141097114686983, - 6.246507361432772e-08, - -21.928953240517398, - 2.9599377268754785e-16, - -3.474232213246322, - -5.8369677849450563e-08, - -3.613350351064024, - 2.6174083032509374e-07, + -4.14109736876852, + 6.254779183051895e-08, 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"BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json index a41e42f75..f9ab00ddc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.78889671472143 + "Etot": -465.7888967147217 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.67156879788764 + "Etot": 5.671568655845849 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.15274399859847, - 9.627877627128836e-16, - -4.141097114686988, - -6.246507336564275e-08, - -3.5685909711356194, - -4.1461739446069894e-08, - 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-1.7777124361443681, + 1.5560064692761218e-06, + 1.6335404270161507, + 4.624778548533582e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -16.93021325669152, - 9.744963422004236e-16, - -4.141097114686991, - -6.246507436468522e-08, - -3.5685909711356216, - -4.146173905067374e-08, - -3.6591475170290404, - 9.219115627580641e-08, + -16.93021346161415, + 1.029020553640068e-15, + -4.14109736876852, + -6.254779082997796e-08, + -3.5685912986684936, + -4.167067462928343e-08, + -3.6591469234740357, + 9.206438620228065e-08, 0.0, 0.0, 0.0, 0.0, - -4.141097114686991, - 6.246507436468522e-08, - -16.560223692355493, - 7.449069219738272e-16, - -3.474232213246317, - -5.836967842935167e-08, - -3.613350351064021, - 2.6174083064143185e-07, + -4.14109736876852, + 6.254779082997796e-08, + -16.560223991766037, + 6.859782586811722e-16, + -3.4742325658004454, + -5.85289012430123e-08, + -3.6133498158030393, + 2.6164834376896704e-07, 0.0, 0.0, 0.0, 0.0, - -3.5685909711356216, - 4.146173905067374e-08, - -3.474232213246317, - 5.836967842935167e-08, - -10.736935195400115, - -9.831025097827716e-17, - -3.539564628028763, - 1.6585687307663074e-07, + -3.5685912986684936, + 4.167067462928343e-08, + -3.4742325658004454, + 5.85289012430123e-08, + -10.736935532490872, + 7.08977655642777e-16, + -3.5395643860921697, + 1.659048893170425e-07, 0.0, 0.0, 0.0, 0.0, - -3.6591475170290404, - -9.219115627580641e-08, - -3.613350351064021, - -2.6174083064143185e-07, - -3.539564628028763, - -1.6585687307663074e-07, - -10.712863794184772, - 8.745018868160416e-16, + -3.6591469234740357, + -9.206438620228065e-08, + -3.6133498158030393, + -2.6164834376896704e-07, + -3.5395643860921697, + -1.659048893170425e-07, + -10.71286295275952, + 1.7528882175693434e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - 0.05996896283334443, - 1.0155258839838154e-16, - -1.5589987842686113, - -4.601648747528852e-07, + 0.05996896283107375, + 2.1313691223263834e-16, + -1.5589987842717279, + -4.6016622865100993e-07, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.5589987842686113, - 4.601648747528852e-07, - 0.26895108974999177, - 2.4567201976530347e-16 + -1.5589987842717279, + 4.6016622865100993e-07, + 0.2689510897593384, + 3.875862259175577e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -16.930213256691523, - 1.0365520306936232e-15, - -4.141097114686991, - -6.246507417138026e-08, - -3.568590971135627, - -4.1461739159074075e-08, - -3.659147517029038, - 9.219115588976179e-08, + -16.93021346161416, + 1.0086369748763649e-15, + -4.14109736876852, + -6.254779142591079e-08, + -3.5685912986684936, + -4.167067464417791e-08, + -3.6591469234740357, + 9.206438603404937e-08, 0.0, 0.0, 0.0, 0.0, - -4.141097114686991, - 6.246507417138026e-08, - -16.560223692355493, - 1.7299558741119495e-16, - -3.4742322132463137, - -5.8369678623297336e-08, - -3.613350351064021, - 2.617408301567069e-07, + -4.14109736876852, + 6.254779142591079e-08, + -16.560223991766033, + 5.684637512955519e-16, + -3.4742325658004423, + -5.852890145985971e-08, + -3.613349815803036, + 2.6164834359702857e-07, 0.0, 0.0, 0.0, 0.0, - -3.568590971135627, - 4.1461739159074075e-08, - -3.4742322132463137, - 5.8369678623297336e-08, - -10.73693519540011, - 2.804254525930159e-17, - -3.539564628028763, - 1.6585687240988661e-07, + -3.5685912986684936, + 4.167067464417791e-08, + -3.4742325658004423, + 5.852890145985971e-08, + -10.736935532490866, + 8.214594475266727e-16, + -3.5395643860921697, + 1.6590488890270312e-07, 0.0, 0.0, 0.0, 0.0, - -3.659147517029038, - -9.219115588976179e-08, - -3.613350351064021, - -2.617408301567069e-07, - -3.539564628028763, - -1.6585687240988661e-07, - -10.712863794184775, - 7.705494514761864e-16, + -3.6591469234740357, + -9.206438603404937e-08, + -3.613349815803036, + -2.6164834359702857e-07, + -3.5395643860921697, + -1.6590488890270312e-07, + -10.712862952759524, + -3.5615534036636234e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - 0.05996896283327165, - 4.670052606394834e-17, - -1.5589987842686133, - -4.601648747130429e-07, + 0.05996896283115816, + 9.270539734403476e-17, + -1.558998784271694, + -4.6016622871620484e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.5589987842686133, - 4.601648747130429e-07, - 0.2689510897499747, - 8.717102979520177e-17 + -1.558998784271694, + 4.6016622871620484e-07, + 0.26895108975941084, + 4.747480383881625e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.573421235897131, - 0.5771998284387927, - 0.5190097582339032, - 0.5156897554814929, - 0.5374720610875383, - 0.5409827258664325 + 0.573421037776323, + 0.5771995211812391, + 0.5190098224689467, + 0.5156896180613426, + 0.5374719936293221, + 0.5409827545407323 ], [ - 0.573421235897131, - 0.5771998284387927, - 0.5190097582339032, - 0.5156897554814929, - 0.5374720610875383, - 0.5409827258664325 + 0.573421037776323, + 0.5771995211812391, + 0.5190098224689467, + 0.5156896180613426, + 0.5374719936293221, + 0.5409827545407323 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json index 05ddce3b4..35a5671ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.78905260885895, - -1.2981162261488187e-16, - 13.735819688890514, - -0.510744602032622, - 8.851706069231705, - -0.7805440535643461, + 183.78905260885892, + -2.212698112753668e-16, + 13.735819688890517, + -0.5107446020326216, + 8.851706069231708, + -0.7805440535643452, 7.489459762993907, - 1.9152406820343755, - 13.735819688890514, - 0.510744602032622, - 162.8920015776992, - -3.835343395439692e-17, - 4.87801907463373, - 0.13147480646654056, - 3.5088186813668383, - 0.20893599157441786, - 8.851706069231705, - 0.7805440535643461, - 4.87801907463373, - -0.13147480646654056, - 156.44942371093734, - 2.3602113202705795e-16, - 1.9348873509952031, - -0.1970572901360892, + 1.9152406820343753, + 13.735819688890517, + 0.5107446020326216, + 162.89200157769926, + 4.130369810473513e-16, + 4.878019074633737, + 0.13147480646653817, + 3.5088186813668414, + 0.20893599157441892, + 8.851706069231708, + 0.7805440535643452, + 4.878019074633737, + -0.13147480646653817, + 156.44942371093737, + 2.3602113202705794e-17, + 1.9348873509952025, + -0.19705729013609138, 7.489459762993907, - -1.9152406820343755, - 3.5088186813668383, - -0.20893599157441786, - 1.9348873509952031, - 0.1970572901360892, - 157.09887621439128, - 5.074454338581746e-16 + -1.9152406820343753, + 3.5088186813668414, + -0.20893599157441892, + 1.9348873509952025, + 0.19705729013609138, + 157.09887621439125, + 2.8322535843246945e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.82784013306792, - 6.726602262771151e-16, - 12.955820614187777, + 4.956443772568216e-16, + 12.955820614187774, 1.094945584466248, - 9.412135073999933, - 0.3025133888051382, - 7.338014132537093, - 0.9286340889039503, - 12.955820614187777, + 9.412135073999925, + 0.3025133888051414, + 7.338014132537095, + 0.9286340889039494, + 12.955820614187774, -1.094945584466248, - 163.80821284654306, - -1.0030898111149962e-16, - 5.418583324132892, - 0.7326080581498078, - 3.726281544694893, - -1.4702661836105593, - 9.412135073999933, - -0.3025133888051382, - 5.418583324132892, - -0.7326080581498078, - 159.6726591696563, - 0.0, - 2.464547509848598, - -0.09462646501234685, - 7.338014132537093, - -0.9286340889039503, - 3.726281544694893, - 1.4702661836105593, - 2.464547509848598, - 0.09462646501234685, + 163.80821284654303, + -4.720422640541159e-17, + 5.418583324132894, + 0.7326080581498053, + 3.7262815446948983, + -1.4702661836105602, + 9.412135073999925, + -0.3025133888051414, + 5.418583324132894, + -0.7326080581498053, + 159.67265916965624, + -1.2391109431420542e-16, + 2.464547509848595, + -0.09462646501234656, + 7.338014132537095, + -0.9286340889039494, + 3.7262815446948983, + 1.4702661836105602, + 2.464547509848595, + 0.09462646501234656, 156.59596233464018, - -2.3602113202705795e-16 + -3.776338112432928e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json index f1c7f12b5..a6226d11f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.78889671472115 + "Etot": -465.7888967147217 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.7888974697696 + "Etot": -465.7888974697699 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.78889758443785, - "delta_E": 7.550484619489608e-07 + "Etot": -465.78889758443813, + "delta_E": 7.550483652746964e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.7888976176349, - "delta_E": 1.146682348876807e-07 + "Etot": -465.78889761763537, + "delta_E": 1.1466813821342716e-07 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.7888976249662, - "delta_E": 3.319697265736547e-08 + "Etot": -465.788897624967, + "delta_E": 3.319726268013151e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.7888976268909, - "delta_E": 7.331292179362696e-09 + "Etot": -465.7888976268919, + "delta_E": 7.331678876385267e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6557469478036803 + "Etot": 0.6557470058599841 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.932375479288805, - 6.997062650784107e-16, - -4.141066604539885, - -6.242172717902755e-08, - -3.56875291954174, - -4.145973811744053e-08, - -3.65928704568806, - 9.216811602792654e-08, + -16.932375676176, + 1.669198286538963e-15, + -4.1410668567033655, + -6.250447519009455e-08, + -3.5687532475567214, + -4.1668582253168175e-08, + -3.659286452404456, + 9.204143248883087e-08, 0.0, 0.0, 0.0, 0.0, - -4.141066604539885, - 6.242172717902755e-08, - -16.562177456223164, - 6.029071151245232e-17, - -3.474354864801993, - -5.840924546317333e-08, - -3.6134421048651366, - 2.6181929943698096e-07, + -4.1410668567033655, + 6.250447519009455e-08, + -16.562177747247706, + 1.2855898932760104e-16, + -3.4743552183040083, + -5.856835002801104e-08, + -3.61344157034745, + 2.6172692500961696e-07, 0.0, 0.0, 0.0, 0.0, - -3.56875291954174, - 4.145973811744053e-08, - -3.474354864801993, - 5.840924546317333e-08, - -10.73995216145833, - -6.79227823275602e-16, - -3.5398289852589704, - 1.6582489533042968e-07, + -3.5687532475567214, + 4.1668582253168175e-08, + -3.4743552183040083, + 5.856835002801104e-08, + -10.739952496533022, + -1.6722005008362357e-16, + -3.5398287455257478, + 1.658729065384796e-07, 0.0, 0.0, 0.0, 0.0, - -3.65928704568806, - -9.216811602792654e-08, - -3.6134421048651366, - -2.6181929943698096e-07, - -3.5398289852589704, - -1.6582489533042968e-07, - -10.71585239916339, - 2.3278020140252697e-16, + -3.659286452404456, + -9.204143248883087e-08, + -3.61344157034745, + -2.6172692500961696e-07, + -3.5398287455257478, + -1.658729065384796e-07, + -10.715851555597995, + 1.2051093581405875e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - 0.059445447609037916, - -1.1204633800928915e-16, - -1.5589132991621781, - -4.600218696640937e-07, + 0.059445463640105285, + 7.99323687994758e-17, + -1.558913294610523, + -4.6002324316763647e-07, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5589132991621781, - 4.600218696640937e-07, - 0.26842802629280305, - -4.91562509255973e-19 + -1.558913294610523, + 4.6002324316763647e-07, + 0.26842803928979975, + -2.776434637019849e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.932375479288808, - 9.347987994833814e-16, - -4.141066604539885, - -6.242172585525225e-08, - -3.56875291954174, - -4.1459738806163996e-08, - -3.6592870456880626, - 9.216811688412574e-08, + -16.93237567617601, + 8.824319371914509e-16, + -4.141066856703368, + -6.250447511816658e-08, + -3.5687532475567214, + -4.1668581478248424e-08, + -3.659286452404459, + 9.204143392990596e-08, 0.0, 0.0, 0.0, 0.0, - -4.141066604539885, - 6.242172585525225e-08, - -16.562177456223154, - -1.8607306902656593e-16, - -3.47435486480199, - -5.8409245915183953e-08, - -3.6134421048651366, - 2.618192992677376e-07, + -4.141066856703368, + 6.250447511816658e-08, + -16.562177747247702, + -4.941643270243281e-16, + -3.4743552183040145, + -5.856834915743416e-08, + -3.6134415703474523, + 2.6172692685085086e-07, 0.0, 0.0, 0.0, 0.0, - -3.56875291954174, - 4.1459738806163996e-08, - -3.47435486480199, - 5.8409245915183953e-08, - -10.739952161458325, - -8.311924020914879e-16, - -3.5398289852589673, - 1.6582489494031955e-07, + -3.5687532475567214, + 4.1668581478248424e-08, + -3.4743552183040145, + 5.856834915743416e-08, + -10.73995249653302, + 1.3792256214142786e-15, + -3.5398287455257456, + 1.6587290771747042e-07, 0.0, 0.0, 0.0, 0.0, - -3.6592870456880626, - -9.216811688412574e-08, - -3.6134421048651366, - -2.618192992677376e-07, - -3.5398289852589673, - -1.6582489494031955e-07, - -10.715852399163385, - 1.279375311931529e-15, + -3.659286452404459, + -9.204143392990596e-08, + -3.6134415703474523, + -2.6172692685085086e-07, + -3.5398287455257456, + -1.6587290771747042e-07, + -10.715851555597999, + 1.9950489768727326e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - 0.059445447609106354, - -6.163637337741065e-17, - -1.5589132991621204, - -4.600218696288239e-07, + 0.0594454636401245, + 1.6484808020323232e-17, + -1.5589132946104995, + -4.600232431234411e-07, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5589132991621204, - 4.600218696288239e-07, - 0.2684280262928668, - -2.563468521024186e-18 + -1.5589132946104995, + 4.600232431234411e-07, + 0.26842803928979697, + -2.4843798244116224e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-pw2wan.json index c42dfa9df..8e2f10677 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-w2kcp.json index dd730a8b5..02958db79 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann.json index fd3400b4b..04b546e7e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.45038588, - 0.46563123, - 0.50360568, - 0.50462251 + 0.45038587, + 0.46563122, + 0.50360567, + 0.50462253 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann_preproc.json index f7065030f..8657361b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-pw2wan.json index 47e20a9fa..170f6d327 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-w2kcp.json index 1d5e33674..f47a41dc1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann.json index de711dab9..1b6987704 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann_preproc.json index 91384cbd8..4536532d3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json index ea9bc8ecc..279a6dd76 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json index ac8366066..e8dcbac1b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json index eb6e1bc57..b445bbbbc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_11-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.1958970403156386, - 0.034827445421326014, - 0.019629476559950995, - 0.002190156910804672, - 0.00078206509610371, - 0.0010552517295627467, - 3.339026081802514e-05, - 0.19449022786737422, - 0.005264434757622097, - 0.006524555652013295, - 0.0015518937221567551, - -0.00043046432717223606, - -0.0005712517946383312, - -5.293919794644584e-05, - 0.1314764615217465, - 0.004122524119136414, - 0.007493651771990333, - -0.0002960357064213131, - -0.0007483741801731058, - -0.0006602811326439644, - -3.866849682334554e-05, - 0.09633296597075439, - -0.0005090611103823924, - 0.0037306172929988915, - -0.0003797784205868982, - -0.0004902006199540001, - 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0.0, 0.0, @@ -615,10 +615,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735683, - -1.3229288550872163e-06, - -0.19053278772113705, - 3.263182754192725e-16 + -1.3626282532738356, + -1.3229301065751314e-06, + -0.19053278772070112, + -4.3747605883567566e-17 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json index 406132c05..6424cc769 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.86770456117483 + "Etot": -464.86770456117455 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 4.712565735957387 + "Etot": 4.71256576969651 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -23.804430306521287, - 8.76025322624019e-16, - -3.1501546561484175, - -2.4671083547766435e-07, - -4.07637267358961, - -1.252518883173936e-07, - -4.1530344118710865, - -3.5190754198501113e-07, + -23.804430883603803, + 1.4216628366115042e-15, + -3.1501548769046117, + -2.3664368955496907e-07, + -4.0763718398055095, + -1.2507844309764722e-07, + -4.153034412870189, + -3.521156633391824e-07, 0.0, 0.0, 0.0, 0.0, - -3.1501546561484175, - 2.4671083547766435e-07, - -20.433788238070534, - 1.548368502196349e-16, - -3.497638511890351, - 6.228561698425504e-09, - -3.474662464319089, - 1.5453238733718116e-08, + -3.1501548769046117, + 2.3664368955496907e-07, + -20.433781129117307, + 6.430507133276129e-16, + -3.4976386360758416, + 2.0694059103068484e-09, + -3.474662549919449, + 1.0918234467912877e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 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-1.091823492329023e-08, + -3.229160377100287, + -2.0091554743412276e-08, + -10.24134079774981, + -3.9137862040685976e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.18486085210042416, - 1.502201973223332e-16, - -1.3626282532735416, - 1.3229288550333365e-06, + -0.18486085210037145, + 7.513863972975967e-17, + -1.362628253273903, + 1.3229301066420059e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735416, - -1.3229288550333365e-06, - -0.19053278772112864, - 3.0102904293003377e-16 + -1.362628253273903, + -1.3229301066420059e-06, + -0.1905327877207572, + 1.6507721906622703e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.40337877865021, - 6.799559018838397e-16, - -3.150154656148412, - -2.467108354045408e-07, - -4.07637267358961, - -1.2525188840648881e-07, - -4.153034411871084, - -3.5190754249549067e-07, + -18.40337979312161, + 1.316935988444406e-15, + -3.1501548769046086, + -2.3664368998561365e-07, + -4.076371839805506, + -1.2507844345213305e-07, + -4.153034412870185, + -3.5211566325074864e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148412, - 2.467108354045408e-07, - -15.430702460330421, - 1.5296324611189255e-16, - -3.4976385118903615, - 6.228561645594545e-09, - -3.474662464319089, - 1.5453239033644287e-08, + -3.1501548769046086, + 2.3664368998561365e-07, + -15.43070189938554, + 3.5496135357294525e-16, + -3.4976386360758385, + 2.0694057972757085e-09, + -3.474662549919452, + 1.091823495548155e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 1.2525188840648881e-07, - -3.4976385118903615, - -6.228561645594545e-09, - -10.354849479139986, - 8.29068658476431e-16, - -3.229160584986032, - 2.031411890640573e-08, + -4.076371839805506, + 1.2507844345213305e-07, + -3.4976386360758385, + -2.0694057972757085e-09, + -10.354848671306458, + 1.1874592619565444e-16, + -3.229160377100287, + 2.009155385551899e-08, 0.0, 0.0, 0.0, 0.0, - -4.153034411871084, - 3.5190754249549067e-07, - -3.474662464319089, - -1.5453239033644287e-08, - -3.229160584986032, - -2.031411890640573e-08, - -10.241340443443121, - 4.379281354067775e-16, + -4.153034412870185, + 3.5211566325074864e-07, + -3.474662549919452, + -1.091823495548155e-08, + -3.229160377100287, + -2.009155385551899e-08, + -10.2413407977498, + -7.634473959578194e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.18486085210048503, - 1.0342825205484333e-16, - -1.3626282532735787, - 1.3229288550495246e-06, + -0.18486085210024897, + 6.998477099325421e-17, + -1.3626282532738585, + 1.3229301066642242e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735787, - -1.3229288550495246e-06, - -0.19053278772116444, - 2.5641088943691956e-16 + -1.3626282532738585, + -1.3229301066642242e-06, + -0.1905327877207161, + 1.0730181302154812e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.556804692058143, - 0.5887782446463339, - 0.5073153978902297, - 0.5166337494222217, - 0.45614269235212224, - 0.5620519598627648 + 0.5568046348636624, + 0.5887774845408594, + 0.5073154507019623, + 0.5166334735293581, + 0.45614267244649087, + 0.5620519738775891 ], [ - 0.556804692058143, - 0.5887782446463339, - 0.5073153978902297, - 0.5166337494222217, - 0.45614269235212224, - 0.5620519598627648 + 0.5568046348636624, + 0.5887774845408594, + 0.5073154507019623, + 0.5166334735293581, + 0.45614267244649087, + 0.5620519738775891 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json index 0a7c694dc..2298017a2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.80383567806348, - -1.5341373581758765e-16, - 13.73759111175854, - -0.531287101713643, + 183.80383567806345, + 2.950264150338223e-18, + 13.737591111758544, + -0.5312871017136408, 8.829602892953602, - -0.7424669612540428, + -0.7424669612540408, 7.449947259238169, - 1.8733499171013435, - 13.73759111175854, - 0.531287101713643, - 162.88895282486857, - 3.1272799993585187e-16, + 1.8733499171013444, + 13.737591111758544, + 0.5312871017136408, + 162.88895282486862, + 7.198644526825267e-16, 4.835064531051025, - 0.07603065139927319, - 3.5098570985633306, - 0.22632926126164365, + 0.07603065139927127, + 3.509857098563333, + 0.226329261261644, 8.829602892953602, - 0.7424669612540428, + 0.7424669612540408, 4.835064531051025, - -0.07603065139927319, - 156.43323707961412, - -4.956443772568216e-16, - 1.9475489782713813, - -0.12048870789663817, + -0.07603065139927127, + 156.43323707961414, + -8.349247545457176e-16, + 1.9475489782713802, + -0.1204887078966377, 7.449947259238169, - -1.8733499171013435, - 3.5098570985633306, - -0.22632926126164365, - 1.9475489782713813, - 0.12048870789663817, + -1.8733499171013444, + 3.509857098563333, + -0.226329261261644, + 1.9475489782713802, + 0.1204887078966377, 157.13342229362527, - -1.8881690562164635e-16 + -4.484401508514102e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.81700734399794, - 3.5993222634126323e-16, - 12.939758307763784, - 1.1023303201625452, + 183.81700734399791, + 4.012359244459985e-16, + 12.939758307763771, + 1.1023303201625463, 9.391842514571673, - 0.2778660865141932, - 7.323693226437617, - 0.9233608476917345, - 12.939758307763784, - -1.1023303201625452, + 0.27786608651419487, + 7.32369322643762, + 0.9233608476917362, + 12.939758307763771, + -1.1023303201625463, 163.7815699023618, - 6.018538866689977e-16, + 3.304295848378811e-16, 5.469278087399218, - 0.770192619697893, - 3.7604889014078156, - -1.4796851950940928, + 0.7701926196978905, + 3.7604889014078187, + -1.4796851950940932, 9.391842514571673, - -0.2778660865141932, + -0.27786608651419487, 5.469278087399218, - -0.770192619697893, - 159.61414676725374, - 2.3602113202705794e-17, - 2.4298787947245337, - -0.059339564333238316, - 7.323693226437617, - -0.9233608476917345, - 3.7604889014078156, - 1.4796851950940928, - 2.4298787947245337, - 0.059339564333238316, + -0.7701926196978905, + 159.6141467672537, + -1.6521479241894055e-16, + 2.42987879472453, + -0.05933956433323759, + 7.32369322643762, + -0.9233608476917362, + 3.7604889014078187, + 1.4796851950940932, + 2.42987879472453, + 0.05933956433323759, 156.5555317668378, - -2.5962324522976375e-16 + -7.080633960811739e-17 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json index fd7be2e3f..3de4a129f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.8677047390492 + "Etot": -464.8677047390486 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.8677047724457, - "delta_E": 1.7787444329567778e-07 + "Etot": -464.86770477244596, + "delta_E": 1.7787386325014297e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.86770478637135, - "delta_E": 3.339670166959675e-08 + "Etot": -464.8677047863719, + "delta_E": 3.3397378389387815e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.8677047884911, - "delta_E": 1.3925636507689737e-08 + "Etot": -464.86770478849, + "delta_E": 1.3926119878968018e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.7515586921663476 + "Etot": -0.7515587259362192 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -18.40328079679671, - 1.4240205359575988e-15, - -3.1501581008668187, - -2.4671042587000313e-07, - -4.076358305334965, - -1.2524410239274404e-07, - -4.15301865637439, - -3.5190643626606503e-07, + -18.403281848579457, + 1.4141229863106964e-15, + -3.1501583212719475, + -2.3664360374281102e-07, + -4.076357473404233, + -1.2507069162704667e-07, + -4.153018659499062, + -3.52114582770908e-07, 0.0, 0.0, 0.0, 0.0, - -3.1501581008668187, - 2.4671042587000313e-07, - -15.430723185756655, - 2.32650900007785e-16, - -3.497644789509059, - 6.22127251149144e-09, - -3.4746677986762835, - 1.5454562721259567e-08, + -3.1501583212719475, + 2.3664360374281102e-07, + -15.43072265262346, + 9.325861914055446e-16, + -3.4976449144194692, + 2.062256216309402e-09, + -3.474667884944107, + 1.091970485249687e-08, 0.0, 0.0, 0.0, 0.0, - -4.076358305334965, - 1.2524410239274404e-07, - -3.497644789509059, - -6.22127251149144e-09, - -10.354785165088755, - -5.598259476943493e-16, - -3.2291457852252927, - 2.030924373304444e-08, + -4.076357473404233, + 1.2507069162704667e-07, + -3.4976449144194692, + -2.062256216309402e-09, + -10.354784396985746, + -7.231581100051486e-16, + -3.229145579930591, + 2.008668437961756e-08, 0.0, 0.0, 0.0, 0.0, - -4.15301865637439, - 3.5190643626606503e-07, - -3.4746677986762835, - -1.5454562721259567e-08, - -3.2291457852252927, - -2.030924373304444e-08, - -10.24127355952763, - 3.524068097630387e-16, + -4.153018659499062, + 3.52114582770908e-07, + -3.474667884944107, + -1.091970485249687e-08, + -3.229145579930591, + -2.008668437961756e-08, + -10.241273953584624, + 9.033350343060445e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.18512396958828886, - -2.4080401188931205e-17, - -1.362652798569363, - 1.323107594668827e-06, + -0.1851239772672175, + 1.1040995339831512e-16, + -1.3626527965686381, + 1.323108847568792e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.362652798569363, - -1.323107594668827e-06, - -0.19065537649482153, - -4.545642808677044e-16 + -1.3626527965686381, + -1.323108847568792e-06, + -0.19065538570085755, + 3.6492196142462956e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -18.403280796796704, - 1.4556552718145615e-16, - -3.1501581008668187, - -2.467104260916575e-07, - -4.076358305334963, - -1.2524410295637347e-07, - -4.1530186563743925, - -3.5190643697084944e-07, + -18.40328184857946, + 1.572450912289359e-15, + -3.150158321271945, + -2.3664360309798072e-07, + -4.076357473404236, + -1.250706925062401e-07, + -4.153018659499062, + -3.521145832947958e-07, 0.0, 0.0, 0.0, 0.0, - -3.1501581008668187, - 2.467104260916575e-07, - -15.430723185756655, - 4.1284671475964073e-16, - -3.497644789509059, - 6.221272252791818e-09, - -3.4746677986762866, - 1.5454562542656413e-08, + -3.150158321271945, + 2.3664360309798072e-07, + -15.43072265262346, + 1.436929427191454e-15, + -3.4976449144194692, + 2.0622553145829262e-09, + -3.474667884944107, + 1.0919704008514411e-08, 0.0, 0.0, 0.0, 0.0, - -4.076358305334963, - 1.2524410295637347e-07, - -3.497644789509059, - -6.221272252791818e-09, - -10.354785165088744, - -4.0985213092155816e-16, - -3.2291457852252927, - 2.030924377935822e-08, + -4.076357473404236, + 1.250706925062401e-07, + -3.4976449144194692, + -2.0622553145829262e-09, + -10.354784396985746, + -3.7950140552034557e-16, + -3.229145579930591, + 2.0086685557391224e-08, 0.0, 0.0, 0.0, 0.0, - -4.1530186563743925, - 3.5190643697084944e-07, - -3.4746677986762866, - -1.5454562542656413e-08, - -3.2291457852252927, - -2.030924377935822e-08, - -10.24127355952763, - 1.3025655266447091e-17, + -4.153018659499062, + 3.521145832947958e-07, + -3.474667884944107, + -1.0919704008514411e-08, + -3.229145579930591, + -2.0086685557391224e-08, + -10.241273953584615, + 8.423134981203956e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.1851239695884355, - -1.0205615368746973e-17, - -1.3626527985693737, - 1.3231075945820432e-06, + -0.18512397726720117, + 7.664514897339781e-17, + -1.3626527965686703, + 1.3231088475015918e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.3626527985693737, - -1.3231075945820432e-06, - -0.19065537649483125, - -3.473820342155302e-16 + -1.3626527965686703, + -1.3231088475015918e-06, + -0.19065538570088772, + 2.576525609730925e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-pw2wan.json index b2164ae05..678e0a8ff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-w2kcp.json index 7c16aa356..c1001071e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json index 07351b9f3..4d3237ca6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.40131541, - 0.51413696, - 0.51067507, - 0.51548965 + 0.40131539, + 0.51413698, + 0.51067509, + 0.51548963 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann_preproc.json index 6dec8c912..c971df58f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-pw2wan.json index 289cc675e..5e5a3d424 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-w2kcp.json index 144f9e2ba..f361048ba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann.json index f96666ab2..207352aea 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann_preproc.json index eeca5237b..0961d9a60 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json index b25dd661b..a91d6cba4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json index 8c0dadbc1..93bc53ae2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json index ef8d0a1b3..fcbbfb1ac 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_12-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.29588924140061673, - 0.03132833352036494, - 0.012454009208657406, - 0.003730996672492348, - 0.0014581183679372419, - 0.0004891995778625198, - 4.424559583279876e-05, - 0.2516318341253291, - 0.0042623642785362586, - 0.003108169543465473, - 0.0016350057934159115, - -0.00046888382179294903, - -0.00042905267106250745, - 0.00011578224115453571, - 0.17193059179215683, - 0.004685146174603208, - 0.004129309262825268, - -0.0003617566693418178, - -0.0007428067985190068, - -0.00036884142307606524, - 5.8913535778057306e-05, - 0.11773858634226235, - -0.0002577983733048923, - 0.0018417937434743836, - -0.0004928463127845446, - -0.0005021235269245118, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json index c434b37ac..b6ff382ea 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 6.727419852590713 + "Etot": 6.727419852592073 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -26.816230473352924, - 7.172589772456811e-16, - -3.502957734711356, - -2.1951641174983666e-07, - -4.037156134124471, - 2.219781930727227e-08, - -4.216638306823558, - -1.6370150972108117e-06, + -26.816230322859322, + 1.1909049769991035e-15, + -3.502957505406142, + -1.7130306317828257e-07, + -4.037156321172105, + 4.4311048711297176e-08, + -4.21663812899588, + -1.6188002805777273e-06, 0.0, 0.0, 0.0, 0.0, - -3.502957734711356, - 2.1951641174983666e-07, - 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8.990526641728934e-18 ] ] }, @@ -378,50 +378,50 @@ ], "complex128", [ - -26.400250585332902, - 1.0286022514170926e-15, - -3.502957734711353, - -2.195164116930166e-07, - -4.037156134124462, - 2.219781758974432e-08, - -4.216638306823558, - -1.63701509661015e-06, + -26.400249855294696, + 1.2191960298828543e-15, + -3.502957505406142, + -1.7130306307567816e-07, + -4.037156321172108, + 4.4311048221077506e-08, + -4.216638128995872, + -1.6188002809067e-06, 0.0, 0.0, 0.0, 0.0, - -3.502957734711353, - 2.195164116930166e-07, - -23.026164335471428, - 1.3357170329122223e-15, - -3.4449767305095187, - -2.2836949092700178e-07, - -3.6120001799255115, - -2.0804291098015018e-07, + -3.502957505406142, + 1.7130306307567816e-07, + -23.02615562891179, + -3.957795271350254e-16, + -3.444977034300366, + -2.262201815865907e-07, + -3.6120004896040934, + -2.1097853167520204e-07, 0.0, 0.0, 0.0, 0.0, - -4.037156134124462, - -2.219781758974432e-08, - -3.4449767305095187, - 2.2836949092700178e-07, - 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7.430628640989468e-06, + -0.16250550577778206, + 1.0748665470552775e-16, + -1.4860346637404225, + 7.430627104737909e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.486034663740545, - -7.430628640989468e-06, - 1.0192949118930519, - -1.1428471295484842e-16 + -1.4860346637404225, + -7.430627104737909e-06, + 1.0192949118937293, + 5.873373769800533e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -20.51974625103801, - 1.0545699532754683e-15, - -3.502957734711353, - -2.1951641235424882e-07, - -4.037156134124473, - 2.219781797781275e-08, - -4.216638306823556, - -1.637015096739108e-06, + -20.519746120121727, + 9.923985248968544e-16, + -3.502957505406142, + -1.7130306315480954e-07, + -4.037156321172111, + 4.431104764781123e-08, + -4.21663812899587, + -1.6188002807188953e-06, 0.0, 0.0, 0.0, 0.0, - -3.502957734711353, - 2.1951641235424882e-07, - -17.35734622715658, - 1.2031033745693886e-15, - -3.4449767305095103, - -2.283694909527419e-07, - -3.6120001799255115, - 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-10.38506635327799, + -1.1902410032515543e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.16250550577743433, - 1.402239806610951e-17, - -1.486034663740487, - 7.430628640947617e-06, + -0.16250550577781375, + 8.178060556943867e-17, + -1.4860346637404325, + 7.43062710474942e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.486034663740487, - -7.430628640947617e-06, - 1.0192949118930443, - -1.766507292971743e-17 + -1.4860346637404325, + -7.43062710474942e-06, + 1.0192949118937273, + 1.0201028089741243e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5603607467279207, - 0.6128878210470226, - 0.5401610707820016, - 0.5330761222727871, - 0.41193290981118225, - 0.5543033312801098 + 0.5603606913791244, + 0.6128869309740881, + 0.5401607842472468, + 0.5330759135659253, + 0.41193292137456883, + 0.5543032068705427 ], [ - 0.5603607467279207, - 0.6128878210470226, - 0.5401610707820016, - 0.5330761222727871, - 0.41193290981118225, - 0.5543033312801098 + 0.5603606913791244, + 0.6128869309740881, + 0.5401607842472468, + 0.5330759135659253, + 0.41193292137456883, + 0.5543032068705427 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json index 0f391d0e6..d6b99754b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1330.0819988163962 + "Etot": 1330.0819988163964 } ], "empty": [] @@ -246,37 +246,37 @@ "complex128", [ 183.9213541884379, - -1.2981162261488187e-16, - 13.731568127512274, - -0.511828064784256, + 0.0, + 13.73156812751228, + -0.5118280647842538, 8.84937549662838, - -0.7914247759388033, + -0.7914247759388044, 7.381142619591428, - 1.820242009240722, - 13.731568127512274, - 0.511828064784256, - 162.95343146239813, - 1.9914283014783014e-16, - 4.8728489864226745, - 0.18321358111306632, - 3.491492789135377, - 0.25328954125695163, + 1.8202420092407228, + 13.73156812751228, + 0.5118280647842538, + 162.95343146239819, + 3.4223064143923395e-16, + 4.872848986422678, + 0.18321358111306593, + 3.4914927891353824, + 0.2532895412569531, 8.84937549662838, - 0.7914247759388033, - 4.8728489864226745, - -0.18321358111306632, - 156.44741121022656, - -4.012359244459985e-16, - 1.9996286830831447, - -0.20357487102536637, + 0.7914247759388044, + 4.872848986422678, + -0.18321358111306593, + 156.44741121022653, + -8.142729054933498e-16, + 1.999628683083144, + -0.20357487102536834, 7.381142619591428, - -1.820242009240722, - 3.491492789135377, - -0.25328954125695163, - 1.9996286830831447, - 0.20357487102536637, + -1.8202420092407228, + 3.4914927891353824, + -0.2532895412569531, + 1.999628683083144, + 0.20357487102536834, 157.3938087576635, - -3.1272799993585187e-16 + -3.304295848378811e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.87551264693178, - 1.0030898111149962e-16, - 12.943438771411794, - 1.0907297485453251, - 9.437804175806733, - 0.29937344817235595, - 7.364190768039813, - 0.9513713322067077, - 12.943438771411794, - -1.0907297485453251, + 1.1801056601352897e-16, + 12.943438771411788, + 1.090729748545326, + 9.437804175806729, + 0.2993734481723568, + 7.3641907680398155, + 0.9513713322067087, + 12.943438771411788, + -1.090729748545326, 163.87655322232024, - 6.756104904274533e-16, - 5.43846982890484, + 2.5962324522976375e-16, + 5.438469828904842, 0.6944156532781799, - 3.749881059459614, - -1.4563649406219141, - 9.437804175806733, - -0.29937344817235595, - 5.43846982890484, + 3.749881059459617, + -1.4563649406219121, + 9.437804175806729, + -0.2993734481723568, + 5.438469828904842, -0.6944156532781799, - 159.66204313912309, - 1.6521479241894055e-16, - 2.469879504469029, - -0.1445811070416698, - 7.364190768039813, - -0.9513713322067077, - 3.749881059459614, - 1.4563649406219141, - 2.469879504469029, - 0.1445811070416698, - 156.58609789716976, - -2.4782218862841085e-16 + 159.66204313912306, + 2.7732483013179303e-16, + 2.4698795044690276, + -0.14458110704166804, + 7.3641907680398155, + -0.9513713322067087, + 3.749881059459617, + 1.4563649406219121, + 2.4698795044690276, + 0.14458110704166804, + 156.5860978971698, + -2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json index cb79aaa18..5556dd98a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-dft_init.json @@ -282,27 +282,27 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -463.1735650694741, - "delta_E": 2.156630564007387e-07 + "Etot": -463.1735650694751, + "delta_E": 2.1566315307499496e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.17356508052023, - "delta_E": 2.6732461854414385e-08 + "Etot": -463.1735650805221, + "delta_E": 2.6733428596971225e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.17356508294506, - "delta_E": 1.104638715082331e-08 + "Etot": -463.1735650829458, + "delta_E": 1.1047063870613014e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.7129888806678328 + "Etot": 1.7129889636620093 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - 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-1.1910176106798918e-17 + -1.4860563339524777, + -7.431306372972136e-06, + 1.019256220397449, + 2.4954797791166532e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -20.51918611597851, - 1.6069582628081905e-15, - -3.502950763529137, - -2.1952874554654548e-07, - -4.037126039267464, - 2.217669947008954e-08, - -4.216608797911762, - -1.6369830787670984e-06, + -20.519185960442076, + 1.707826326989287e-15, + -3.5029505352793824, + -1.7131771600422085e-07, + -4.0371262260030685, + 4.4289944762533626e-08, + -4.216608619955247, + -1.6187682708581468e-06, 0.0, 0.0, 0.0, 0.0, - -3.502950763529137, - 2.1952874554654548e-07, - -17.35697342042209, - -1.9620410172119376e-16, - -3.444968608246712, - -2.283678447622515e-07, - -3.6119945731225283, - -2.0802934392850859e-07, + -3.5029505352793824, + 1.7131771600422085e-07, + -17.356972984007523, + 5.882237369718447e-16, + -3.4449689109731367, + -2.2621721750626417e-07, + -3.6119948819355066, + -2.109636822667796e-07, 0.0, 0.0, 0.0, 0.0, - -4.037126039267464, - -2.217669947008954e-08, - -3.444968608246712, - 2.283678447622515e-07, - -10.184157738715781, - 8.06546401555864e-16, - -2.841024760094715, - -2.7121878264443806e-07, + -4.0371262260030685, + -4.4289944762533626e-08, + -3.4449689109731367, + 2.2621721750626417e-07, + -10.1841582877769, + 7.647709880138223e-16, + -2.8410250367243157, + -2.7396053271365297e-07, 0.0, 0.0, 0.0, 0.0, - -4.216608797911762, - 1.6369830787670984e-06, - -3.6119945731225283, - 2.0802934392850859e-07, - -2.841024760094715, - 2.7121878264443806e-07, - -10.384532449894877, - 4.1169152176095546e-17, + -4.216608619955247, + 1.6187682708581468e-06, + -3.6119948819355066, + 2.109636822667796e-07, + -2.8410250367243157, + 2.7396053271365297e-07, + -10.384532390455062, + -4.0065304964966446e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.1627617670910432, - 8.198156350350712e-17, - -1.4860563338459072, - 7.43130797960964e-06, + -0.16276173856636975, + 4.568326655764353e-17, + -1.4860563339523847, + 7.431306372975276e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4860563338459072, - -7.43130797960964e-06, - 1.0192562074250526, - 8.819199761463807e-17 + -1.4860563339523847, + -7.431306372975276e-06, + 1.0192562203975373, + 6.759317350102294e-17 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-pw2wan.json index 184cc3807..5397a68b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-w2kcp.json index e844a4f7f..173c968f8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json index 755ea7168..47a6f3f6f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann.json @@ -151,8 +151,8 @@ ], "spreads": [ 0.34626451, - 0.43242986, - 0.50716574, + 0.43242988, + 0.50716572, 0.50431554 ] }, @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann_preproc.json index bd0a4c776..ce4d00ce2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-pw2wan.json index 9bdf0742f..96fe5945c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-w2kcp.json index e647a818b..338eceafb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann.json index 666fa1cc3..1a97f2f43 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann_preproc.json index c3053b191..3d16918af 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json index bfe4ec7d1..58f6a5310 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json index c0141bba8..d65f01284 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json index 812c855a1..6d8a186fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_13-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.4844962815198365, - 0.01544751809064768, - 0.0031335438442473495, - 0.005573346544628773, - 0.0011623755833581684, - 2.848257950675405e-05, - 0.00024670028694438685, - 0.3316460098494525, - -0.0023259074541308647, - 0.000438743421090197, - 0.0009530217832055415, - -0.0007004781175499951, - -0.00010347687586203865, - 0.00036127630310082585, - 0.23937788988553174, - 0.0012904557374907853, - 0.0012815716210966915, - -0.0006631299489178778, - -0.0006173341062677668, - -6.512931724150152e-05, - 0.00015983674444033588, - 0.14717447939695413, - -0.0014753951379109168, - 0.0006063671055640206, - -0.0008223015150131375, - -0.0004093760899912771, - -3.613436881129546e-05, - 6.705942777152542e-05, - 0.11322571200780318, - 0.0004680376781688213, - 0.0006785343839976583, - -0.000565223890415614, - -0.00021093771273754326, - -1.718954038141018e-05, - 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2.5187991891735773, + 2.438006775792031, + 2.0116626972809133, + 1.480202744075337, + 0.9921393054374494 ] ] } diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json index cc8e693e8..eb0e0f5c7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2914151885523 + "Etot": -464.29141518855187 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 3.876478073899051 + "Etot": 3.876478073898779 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -24.941242162173793, - 8.512782747759491e-16, - -3.8461482254572523, - -3.141427275733457e-07, - -3.9634501366609873, - 1.3142846831575631e-08, - -4.119325652882526, - -7.181756944498147e-07, + -24.941239600082614, + 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1.5506854883713281, + 3.048857842488628e-16 ] ] } @@ -464,50 +464,50 @@ ], "complex128", [ - -18.98596012479102, - 6.188429408674667e-16, - -3.8461482254572554, - -3.141427276496105e-07, - -3.9634501366609873, - 1.3142847017398606e-08, - -4.1193256528825275, - -7.181756947208592e-07, + -18.985957875094474, + 1.838985564101383e-15, + -3.8461473189091966, + -2.6938842172922686e-07, + -3.9634506308301622, + 2.7931257970074697e-08, + -4.11932637927922, + -7.061637168571128e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572554, - 3.141427276496105e-07, - -14.598513326906076, - 6.68325534602998e-16, - -3.173733206666652, - 8.582720628472861e-08, - -3.226701489468589, - -2.2338430871232945e-07, + -3.8461473189091966, + 2.6938842172922686e-07, + -14.598513148703114, + 3.892302128518102e-16, + -3.1737339050278526, + 7.717618758466127e-08, + -3.2267020543592766, + -2.350009374957498e-07, 0.0, 0.0, 0.0, 0.0, - -3.9634501366609873, - -1.3142847017398606e-08, - -3.173733206666652, - 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1.3732387946459478e-15, 0.0, 0.0, 0.0, @@ -434,10 +434,10 @@ 0.0, 0.0, 0.0, - 0.19456114433829994, - 3.140869335102494e-17, - -1.3232306311913726, - -1.3158229353312918e-07, + 0.19456139894982327, + 1.4569275777311405e-17, + -1.3232306292083273, + -1.315758825297434e-07, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -1.3232306311913726, - 1.3158229353312918e-07, - 1.441164365899364, - -2.1946251225658978e-16 + -1.3232306292083273, + 1.315758825297434e-07, + 1.4411643456866963, + 1.963774245630184e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -18.98596012479102, - 7.613115989182897e-16, - -3.8461482254572554, - -3.1414272748369946e-07, - -3.9634501366609873, - 1.3142847456253999e-08, - -4.119325652882526, - -7.181756952425455e-07, + -18.985957875094474, + 1.9675253422286337e-15, + -3.8461473189091966, + -2.6938842156712884e-07, + -3.9634506308301622, + 2.793125764498639e-08, + -4.119326379279223, + -7.061637168094628e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572554, - 3.1414272748369946e-07, - -14.598513326906069, - 3.911872962088779e-16, - -3.173733206666655, - 8.582720648524037e-08, - -3.226701489468589, - -2.2338430872316286e-07, + -3.8461473189091966, + 2.6938842156712884e-07, + -14.598513148703114, + 1.259977604251297e-17, + -3.1737339050278526, + 7.717618745953937e-08, + -3.226702054359274, + -2.3500093677905004e-07, 0.0, 0.0, 0.0, 0.0, - -3.9634501366609873, - -1.3142847456253999e-08, - -3.173733206666655, - -8.582720648524037e-08, - -10.67474902369445, - 9.758332706784623e-16, - -3.5062090893076983, - -2.8272579977603893e-07, + -3.9634506308301622, + -2.793125764498639e-08, + -3.1737339050278526, + -7.717618745953937e-08, + -10.67475039013163, + -1.0399037380287854e-16, + -3.5062102915631357, + -2.844458093373704e-07, 0.0, 0.0, 0.0, 0.0, - -4.119325652882526, - 7.181756952425455e-07, - -3.226701489468589, - 2.2338430872316286e-07, - -3.5062090893076983, - 2.8272579977603893e-07, - -10.636680832691518, - 7.719128952371926e-17, + -4.119326379279223, + 7.061637168094628e-07, + -3.226702054359274, + 2.3500093677905004e-07, + -3.5062102915631357, + 2.844458093373704e-07, + -10.636681894154618, + 9.132847985774495e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.32001152349254847, - 1.5829466018713622e-17, - -1.0919621760016514, - -3.059645449108924e-08, + -0.320011523492872, + 4.29476540894852e-17, + -1.0919621760015512, + -3.0591970409203725e-08, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016514, - 3.059645449108924e-08, - -0.9160072513300844, - -9.655233189092187e-17 + -1.0919621760015512, + 3.0591970409203725e-08, + -0.9160072513301868, + 4.665187063224691e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.98596012479102, - 8.190516043591596e-16, - -3.8461482254572577, - -3.141427279700586e-07, - -3.963450136660982, - 1.314284729161157e-08, - -4.1193256528825275, - -7.181756945369763e-07, + -18.98595787509448, + 1.7669639669507788e-15, + -3.8461473189091966, + -2.693884214022164e-07, + -3.9634506308301622, + 2.7931257716463106e-08, + -4.11932637927922, + -7.061637168644276e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572577, - 3.141427279700586e-07, - -14.598513326906064, - 8.457158500962004e-16, - -3.173733206666652, - 8.582720665468195e-08, - -3.226701489468589, - -2.2338430885094843e-07, + -3.8461473189091966, + 2.693884214022164e-07, + -14.598513148703118, + 4.2271176742879776e-16, + -3.17373390502785, + 7.717618790037497e-08, + -3.2267020543592766, + -2.3500093717328736e-07, 0.0, 0.0, 0.0, 0.0, - -3.963450136660982, - -1.314284729161157e-08, - -3.173733206666652, - -8.582720665468195e-08, - -10.674749023694446, - 6.720090937595601e-16, - -3.506209089307695, - -2.8272579975391036e-07, + -3.9634506308301622, + -2.7931257716463106e-08, + -3.17373390502785, + -7.717618790037497e-08, + -10.67475039013163, + -1.407823321969936e-16, + -3.506210291563139, + -2.844458089835786e-07, 0.0, 0.0, 0.0, 0.0, - -4.1193256528825275, - 7.181756945369763e-07, - -3.226701489468589, - 2.2338430885094843e-07, - -3.506209089307695, - 2.8272579975391036e-07, - -10.636680832691525, - -4.353563893005995e-16, + -4.11932637927922, + 7.061637168644276e-07, + -3.2267020543592766, + 2.3500093717328736e-07, + -3.506210291563139, + 2.844458089835786e-07, + -10.636681894154618, + 1.2708916481077123e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.32001152349272205, - 3.169944282615655e-17, - -1.0919621760016356, - -3.059645446855813e-08, + -0.32001152349276235, + 1.548619980973049e-17, + -1.0919621760015883, + -3.0591970329777995e-08, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016356, - 3.059645446855813e-08, - -0.9160072513300835, - -2.176184747714135e-16 + -1.0919621760015883, + 3.0591970329777995e-08, + -0.916007251330177, + 2.1087422223238847e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5485764239060916, - 0.601588724977018, - 0.513357145767468, - 0.5122809526748686, - 0.43634658194043197, - 0.5733600085549454 + 0.5485769341715192, + 0.601588353367244, + 0.5133571663231673, + 0.512281097271804, + 0.4363467978455208, + 0.5733600036384235 ], [ - 0.5485764239060916, - 0.601588724977018, - 0.513357145767468, - 0.5122809526748686, - 0.43634658194043197, - 0.5733600085549454 + 0.5485769341715192, + 0.601588353367244, + 0.5133571663231673, + 0.512281097271804, + 0.4363467978455208, + 0.5733600036384235 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json index 9d07d3efb..9e92401ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.77257385333826, - 5.192464904595275e-16, - 13.728335564592278, - -0.5028354929494382, + 1.593142641182641e-16, + 13.72833556459228, + -0.5028354929494373, 8.828807880408144, - -0.7919063745829371, + -0.7919063745829352, 7.4791624403935435, - 1.9103244052054846, - 13.728335564592278, - 0.5028354929494382, - 162.85561672923936, - 3.333798489882193e-16, - 4.921224535615791, - 0.1520068772445375, - 3.5291824483288012, - 0.2353979635602562, + 1.9103244052054855, + 13.72833556459228, + 0.5028354929494373, + 162.85561672923942, + 3.304295848378811e-16, + 4.921224535615794, + 0.15200687724453743, + 3.529182448328807, + 0.23539796356025314, 8.828807880408144, - 0.7919063745829371, - 4.921224535615791, - -0.1520068772445375, - 156.42730796666615, - 1.1801056601352897e-16, - 1.9661404771503483, - -0.20001241587582236, + 0.7919063745829352, + 4.921224535615794, + -0.15200687724453743, + 156.42730796666612, + -3.95335396145322e-16, + 1.9661404771503477, + -0.2000124158758253, 7.4791624403935435, - -1.9103244052054846, - 3.5291824483288012, - -0.2353979635602562, - 1.9661404771503483, - 0.20001241587582236, - 157.16441809799684, - 2.7142430183111665e-16 + -1.9103244052054855, + 3.529182448328807, + -0.23539796356025314, + 1.9661404771503477, + 0.2000124158758253, + 157.16441809799682, + 4.720422640541159e-17 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.824233753792, - 2.950264150338223e-16, - 12.923348494249286, - 1.080382979647722, - 9.42050490941351, - 0.31652288237854537, - 7.338454198440803, - 0.9361911212521531, - 12.923348494249286, - -1.080382979647722, + 183.82423375379196, + -4.720422640541159e-17, + 12.923348494249282, + 1.0803829796477213, + 9.420504909413506, + 0.3165228823785473, + 7.338454198440809, + 0.9361911212521548, + 12.923348494249282, + -1.0803829796477213, 163.84598882397452, - -9.440845281082318e-16, + -6.136549432703506e-16, 5.4116098917486575, - 0.6962560762723378, - 3.7180503491226817, - -1.4686938560293619, - 9.42050490941351, - -0.31652288237854537, + 0.6962560762723368, + 3.718050349122687, + -1.4686938560293623, + 9.420504909413506, + -0.3165228823785473, 5.4116098917486575, - -0.6962560762723378, - 159.69228884544304, - -1.8881690562164635e-16, - 2.4550609450914926, - -0.08926453885316167, - 7.338454198440803, - -0.9361911212521531, - 3.7180503491226817, - 1.4686938560293619, - 2.4550609450914926, - 0.08926453885316167, + -0.6962560762723368, + 159.69228884544293, + -4.130369810473513e-16, + 2.455060945091493, + -0.08926453885316078, + 7.338454198440809, + -0.9361911212521548, + 3.718050349122687, + 1.4686938560293623, + 2.455060945091493, + 0.08926453885316078, 156.6259475917665, - 1.6521479241894055e-16 + 2.3602113202705795e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json index 1ac74298a..782c3586e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2914151885523 + "Etot": -464.29141518855187 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.2914153672003 + "Etot": -464.2914153672 }, { "iteration": 3, "eff iteration": 3, "Etot": -464.2914154041514, - "delta_E": 1.7864793401536017e-07 + "delta_E": 1.7864803068961373e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -464.29141541920694, - "delta_E": 3.6951317376631105e-08 + "delta_E": 3.695151072514362e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.2914154217907, - "delta_E": 1.5055565208057503e-08 + "Etot": -464.2914154217904, + "delta_E": 1.5055371859546076e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.4730463292813174 + "Etot": -2.4730463324391985 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -18.98644337467133, - 1.1451992467297439e-15, - -3.846148892752177, - -3.14145849452473e-07, - -3.963490875069399, - 1.3154040659954664e-08, - -4.119363725018886, - -7.181999231244829e-07, + -18.986441127503657, + 1.4524881810760867e-15, + -3.846147986608052, + -2.693896742856715e-07, + -3.9634913691460856, + 2.794223034177284e-08, + -4.119364451394794, + -7.061881136274619e-07, 0.0, 0.0, 0.0, 0.0, - -3.846148892752177, - 3.14145849452473e-07, - -14.59877230077675, - 4.919575430801648e-16, - -3.173735997017822, - 8.585447324986265e-08, - -3.2266997010908782, - -2.2339878824089037e-07, + -3.846147986608052, + 2.693896742856715e-07, + -14.59877212722919, + -1.4839470562320104e-18, + -3.173736695346214, + 7.720187392814288e-08, + -3.226700265996802, + -2.3501690983694646e-07, 0.0, 0.0, 0.0, 0.0, - -3.963490875069399, - -1.3154040659954664e-08, - -3.173735997017822, - -8.585447324986265e-08, - -10.675289298825579, - 4.749198700266793e-16, - -3.506246955373834, - -2.82716645211633e-07, + -3.9634913691460856, + -2.794223034177284e-08, + -3.173736695346214, + -7.720187392814288e-08, + -10.675290666449943, + 6.431846402662005e-16, + -3.5062481570625113, + -2.844366265617029e-07, 0.0, 0.0, 0.0, 0.0, - -4.119363725018886, - 7.181999231244829e-07, - -3.2266997010908782, - 2.2339878824089037e-07, - -3.506246955373834, - 2.82716645211633e-07, - -10.637216894962666, - -2.119289767797519e-15, + -4.119364451394794, + 7.061881136274619e-07, + -3.226700265996802, + 2.3501690983694646e-07, + -3.5062481570625113, + 2.844366265617029e-07, + -10.637217957609108, + 1.0697871146861515e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.3203788146946152, - 5.819264437850235e-17, - -1.0919624299686934, - -3.05963589945198e-08, + -0.3203788133450296, + -1.800596763306271e-17, + -1.0919624291320806, + -3.059187483672002e-08, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.0919624299686934, - 3.05963589945198e-08, - -0.9161443499460532, - 6.04719700881065e-17 + -1.0919624291320806, + 3.059187483672002e-08, + -0.9161443528744684, + 1.100605672768888e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -18.98644337467133, - 1.2225046611375593e-15, - -3.846148892752177, - -3.141458489417137e-07, - -3.963490875069399, - 1.315403995343369e-08, - -4.1193637250188875, - -7.18199922629701e-07, + -18.98644112750366, + 9.00549652224091e-16, + -3.8461479866080546, + -2.6938967539489924e-07, + -3.9634913691460856, + 2.7942230692299086e-08, + -4.119364451394794, + -7.061881145122068e-07, 0.0, 0.0, 0.0, 0.0, - -3.846148892752177, - 3.141458489417137e-07, - -14.598772300776744, - 2.533522007381486e-16, - -3.173735997017819, - 8.585447226109759e-08, - -3.2266997010908782, - -2.2339878788258183e-07, + -3.8461479866080546, + 2.6938967539489924e-07, + -14.598772127229186, + -1.558234725319423e-16, + -3.173736695346214, + 7.720187506707982e-08, + -3.2267002659967994, + -2.350169101373548e-07, 0.0, 0.0, 0.0, 0.0, - -3.963490875069399, - -1.315403995343369e-08, - -3.173735997017819, - -8.585447226109759e-08, - -10.675289298825572, - -9.932852337739483e-16, - -3.506246955373837, - -2.827166448548651e-07, + -3.9634913691460856, + -2.7942230692299086e-08, + -3.173736695346214, + -7.720187506707982e-08, + -10.675290666449934, + 8.068694243282448e-16, + -3.5062481570625113, + -2.8443662716562614e-07, 0.0, 0.0, 0.0, 0.0, - -4.1193637250188875, - 7.18199922629701e-07, - -3.2266997010908782, - 2.2339878788258183e-07, - -3.506246955373837, - 2.827166448548651e-07, - -10.637216894962666, - -1.7542020745999787e-15, + -4.119364451394794, + 7.061881145122068e-07, + -3.2267002659967994, + 2.350169101373548e-07, + -3.5062481570625113, + 2.8443662716562614e-07, + -10.637217957609112, + -1.626241164715269e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.32037881469451673, - 6.851381569414252e-17, - -1.0919624299686763, - -3.059635892475098e-08, + -0.320378813345231, + -3.01588159762724e-17, + -1.0919624291320125, + -3.059187488073934e-08, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.0919624299686763, - 3.059635892475098e-08, - -0.9161443499460654, - 2.3911170715429552e-17 + -1.0919624291320125, + 3.059187488073934e-08, + -0.9161443528744937, + 3.0049039215934487e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-pw2wan.json index b6a29dd86..4653e9d85 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-w2kcp.json index 54d6a70d3..473900ff6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json index eb97c618e..4b9f4bcb5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.38494285, - 0.55765993, - 0.50208711, - 0.50389072 + 0.3849429, + 0.55765994, + 0.50208707, + 0.50389069 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann_preproc.json index ffb687e10..b7338eaf4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-pw2wan.json index d91cff84d..b09b11711 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-w2kcp.json index cc0ea4f46..abc2b57aa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann.json index 28db1d4c5..8977a129f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann_preproc.json index 4cf2c8719..4759f7ac4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json index ee6a399da..b32653c64 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json index e7f83c220..486c8d8ba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json index 4078a7998..0fd986f18 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_14-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.3571809738404062, - 0.021903223441709023, - 0.00394602999971586, - 0.0071310271064082345, - 0.0009044653056738648, - 6.414415045202345e-05, - 0.00028279239543318785, - 0.2740175882696281, - 0.002324088735714638, - 0.0010652240457356761, - 0.001617086295897288, - -0.0006105815165381478, - -0.0001704440931011898, - 0.00039542737076352693, - 0.19578566924053922, - 0.003927153122908594, - 0.002000188157478912, 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-final-ki_final.json @@ -132,7 +132,7 @@ [ -31.645, -18.7839, - -14.1143, + -14.1142, -12.0593, -0.5005, 3.1199 @@ -140,7 +140,7 @@ [ -31.645, -18.7839, - -14.1143, + -14.1142, -12.0593, -0.5005, 3.1199 @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.2387099331479074 + "Etot": 5.2387095075085295 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -25.572165410263736, - 4.3254538665766285e-16, - -3.7612407687327436, - -6.006319143808603e-08, - -3.9844835926851334, - 1.1290685776467091e-07, - -4.204216773385392, - -6.084801428499405e-07, + -25.572163998520907, + 1.2722711743557133e-15, + -3.7612406379946863, + -6.090819111143095e-08, + -3.9844834400257767, + 1.1259149862338051e-07, + -4.204217249856448, + -6.087227741069431e-07, 0.0, 0.0, 0.0, 0.0, - -3.7612407687327436, - 6.006319143808603e-08, - -20.4811539596138, - -7.515287650096245e-16, - -3.247328228928757, - -1.0392707180529341e-08, - 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0.0, 0.0, - -4.204216773385395, - 6.084801426199439e-07, - -3.299214944080001, - 2.603594646858602e-07, - -3.2075526737561315, - 2.0512690442795562e-07, - -10.43288941753613, - 9.199935703253177e-16, + -4.204217249856454, + 6.0872277422966e-07, + -3.299214804962174, + 2.6019924386757214e-07, + -3.207552760552909, + 2.0508913170911093e-07, + -10.432889670988306, + -2.361819231339148e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.12071029645524338, - 4.590812876209513e-17, - -1.3955303358946811, - 3.2319226866665674e-07, + -0.12071029645704094, + 9.340127721518844e-17, + -1.3955303358943323, + 3.2319156142208543e-07, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.3955303358946811, - -3.2319226866665674e-07, - -0.10878999532748385, - 4.804711078680285e-16 + -1.3955303358943323, + -3.2319156142208543e-07, + -0.10878999532623307, + -1.6391873979308241e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -19.89674152461077, - 5.9549703890177e-16, - 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-1.1259149859986706e-07, + -3.2473282927092804, + 1.0306432912212679e-08, + -10.46761315270568, + 1.0012058304831045e-16, + -3.207552760552909, + -2.0508913211370983e-07, 0.0, 0.0, 0.0, 0.0, - -4.204216773385395, - 6.084801427047334e-07, - -3.299214944080004, - 2.6035946453531884e-07, - -3.2075526737561315, - 2.0512690457824208e-07, - -10.43288941753613, - -1.8093835521858785e-16, + -4.204217249856454, + 6.087227738313599e-07, + -3.299214804962174, + 2.601992444447841e-07, + -3.207552760552909, + 2.0508913211370983e-07, + -10.432889670988311, + -4.43140042901459e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.12071029645525648, - 3.623554823610782e-17, - -1.3955303358946844, - 3.231922684671034e-07, + -0.12071029645712938, + 1.175988138307429e-16, + -1.39553033589436, + 3.2319156147255473e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.3955303358946844, - -3.231922684671034e-07, - -0.10878999532750343, - 5.933740155660469e-16 + -1.39553033589436, + -3.2319156147255473e-07, + -0.10878999532625307, + -2.049430145338474e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5531715898319681, - 0.6093103947305455, - 0.5261958395328933, - 0.5178029617211147, - 0.43121340579788664, - 0.59558399006712 + 0.5531714745113435, + 0.6093096931584714, + 0.5261961803061603, + 0.5178029351857398, + 0.43121341299879995, + 0.5955839289081366 ], [ - 0.5531715898319681, - 0.6093103947305455, - 0.5261958395328933, - 0.5178029617211147, - 0.43121340579788664, - 0.59558399006712 + 0.5531714745113435, + 0.6093096931584714, + 0.5261961803061603, + 0.5178029351857398, + 0.43121341299879995, + 0.5955839289081366 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json index b7414519e..81cf22b08 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.7997416728704, - -2.4782218862841085e-16, - 13.728736457184969, - -0.4995790629168265, + 1.6226452826860231e-16, + 13.728736457184972, + -0.4995790629168257, 8.845122896029556, - -0.7765022614816317, - 7.452555120644512, - 1.9060642169657342, - 13.728736457184969, - 0.4995790629168265, - 162.91005868783483, - -3.80584075393631e-16, + -0.7765022614816309, + 7.45255512064451, + 1.9060642169657338, + 13.728736457184972, + 0.4995790629168257, + 162.91005868783486, + -1.0620950941217607e-16, 4.870583887255412, - 0.15641143294320287, - 3.4789985055581107, - 0.23608085457751363, + 0.15641143294320375, + 3.478998505558113, + 0.23608085457751285, 8.845122896029556, - 0.7765022614816317, + 0.7765022614816309, 4.870583887255412, - -0.15641143294320287, + -0.15641143294320375, 156.46707524299342, - -9.440845281082317e-17, - 1.976715468772734, + 3.1862852823652825e-16, + 1.9767154687727329, -0.16290924416303257, - 7.452555120644512, - -1.9060642169657342, - 3.4789985055581107, - -0.23608085457751363, - 1.976715468772734, + 7.45255512064451, + -1.9060642169657338, + 3.478998505558113, + -0.23608085457751285, + 1.9767154687727329, 0.16290924416303257, 157.15593417261007, - 9.794876979122903e-16 + 3.0682747163517545e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.83859880683238, - 5.9005283006764484e-18, - 12.928855176533126, - 1.0971016650861583, - 9.433483192408492, - 0.3015032642050039, - 7.330517595082445, - 0.931003551416094, - 12.928855176533126, - -1.0971016650861583, - 163.82723466294536, - 3.3633011313855757e-16, - 5.402790194975964, - 0.7486287479120921, - 3.7436605575445956, - -1.4613480638949639, - 9.433483192408492, - -0.3015032642050039, - 5.402790194975964, - -0.7486287479120921, - 159.64723568952786, -2.8322535843246945e-16, - 2.4457496775096237, - -0.10323369568876352, - 7.330517595082445, - -0.931003551416094, - 3.7436605575445956, - 1.4613480638949639, - 2.4457496775096237, - 0.10323369568876352, - 156.6274575610025, - -4.543406791520866e-16 + 12.928855176533125, + 1.0971016650861578, + 9.433483192408485, + 0.3015032642050069, + 7.330517595082449, + 0.9310035514160954, + 12.928855176533125, + -1.0971016650861578, + 163.82723466294536, + -1.8881690562164635e-16, + 5.402790194975969, + 0.7486287479120942, + 3.7436605575445987, + -1.4613480638949663, + 9.433483192408485, + -0.3015032642050069, + 5.402790194975969, + -0.7486287479120942, + 159.64723568952783, + -5.310475470608803e-16, + 2.445749677509622, + -0.10323369568876341, + 7.330517595082449, + -0.9310035514160954, + 3.7436605575445987, + 1.4613480638949663, + 2.445749677509622, + 0.10323369568876341, + 156.62745756100247, + -4.720422640541159e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json index 90251b91f..49067592a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -463.74034254501066 + "Etot": -463.7403425450104 }, { "iteration": 3, "eff iteration": 3, "Etot": -463.74034257430014, - "delta_E": 1.980614779951377e-07 + "delta_E": 1.980610912981154e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -463.7403425854486, - "delta_E": 2.928930256859346e-08 + "delta_E": 2.9289592591359505e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.740342587754, - "delta_E": 1.1148668513330907e-08 + "Etot": -463.74034258775475, + "delta_E": 1.1148475164819485e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.45940287481327796 + "Etot": -0.4594028351031612 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -19.89619110703541, - -5.759678802431598e-17, - -3.7612294109113997, - -6.006865745500387e-08, - -3.9844568646270164, - 1.1289542553576144e-07, - -4.204191243559164, - -6.084612888255284e-07, + -19.896190884234805, + 5.029219896083838e-16, + -3.761229281071214, + -6.091362738738858e-08, + -3.9844567120326375, + 1.1258006096424592e-07, + -4.204191719993826, + -6.087039198544825e-07, 0.0, 0.0, 0.0, 0.0, - -3.7612294109113997, - 6.006865745500387e-08, - -15.33353870176145, - 1.9864863974444307e-16, - -3.2473060928771247, - -1.0416506132249695e-08, - -3.299197235110925, - -2.6034232721616364e-07, + -3.761229281071214, + 6.091362738738858e-08, + -15.333538701172111, + 1.0068242793897682e-15, + -3.2473061559306307, + -1.0330256256454143e-08, + -3.299197095302152, + -2.6018211910350584e-07, 0.0, 0.0, 0.0, 0.0, - -3.9844568646270164, - -1.1289542553576144e-07, - -3.2473060928771247, - 1.0416506132249695e-08, - -10.467053884683052, - 4.7854233486507977e-17, - -3.2075155185223174, - -2.05162392963687e-07, + -3.9844567120326375, + -1.1258006096424592e-07, + -3.2473061559306307, + 1.0330256256454143e-08, + -10.467053800256268, + 9.418080402569978e-16, + -3.207515604394163, + -2.051246140783134e-07, 0.0, 0.0, 0.0, 0.0, - -4.204191243559164, - 6.084612888255284e-07, - -3.299197235110925, - 2.6034232721616364e-07, - -3.2075155185223174, - 2.05162392963687e-07, - -10.432332846562694, - -1.0112372507967715e-15, + -4.204191719993826, + 6.087039198544825e-07, + -3.299197095302152, + 2.6018211910350584e-07, + -3.207515604394163, + 2.051246140783134e-07, + -10.432333081175148, + 2.2056477597862146e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.12093194635350121, - 3.624558150213729e-17, - -1.3955715219860372, - 3.232902757140728e-07, + -0.12093193571479499, + 6.461758703036359e-17, + -1.3955715226620555, + 3.2328956409308187e-07, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.3955715219860372, - -3.232902757140728e-07, - -0.1087694910528789, - -2.328966953303687e-17 + -1.3955715226620555, + -3.2328956409308187e-07, + -0.10876948183668389, + 2.624441292048079e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -19.89619110703542, - -4.557404745107091e-16, - -3.7612294109113997, - -6.006865713337311e-08, - -3.9844568646270138, - 1.12895425273504e-07, - -4.204191243559167, - -6.084612880885832e-07, + -19.896190884234798, + 3.3327329266430793e-16, + -3.761229281071212, + -6.09136275947489e-08, + -3.9844567120326375, + 1.1258006187210936e-07, + -4.20419171999382, + -6.087039197908079e-07, 0.0, 0.0, 0.0, 0.0, - -3.7612294109113997, - 6.006865713337311e-08, - -15.333538701761462, - -1.302775082913322e-16, - -3.2473060928771273, - -1.0416505416452752e-08, - -3.29919723511093, - -2.603423264900264e-07, + -3.761229281071212, + 6.09136275947489e-08, + -15.33353870117211, + 8.266692504551762e-16, + -3.247306155930628, + -1.0330255043630345e-08, + -3.2991970953021545, + -2.6018211894889776e-07, 0.0, 0.0, 0.0, 0.0, - -3.9844568646270138, - -1.12895425273504e-07, - -3.2473060928771273, - 1.0416505416452752e-08, - -10.467053884683049, - 1.1525297658492303e-16, - -3.2075155185223174, - -2.0516239195815796e-07, + -3.9844567120326375, + -1.1258006187210936e-07, + -3.247306155930628, + 1.0330255043630345e-08, + -10.467053800256265, + 3.129842393087724e-16, + -3.207515604394163, + -2.0512461377879389e-07, 0.0, 0.0, 0.0, 0.0, - -4.204191243559167, - 6.084612880885832e-07, - -3.29919723511093, - 2.603423264900264e-07, - -3.2075155185223174, - 2.0516239195815796e-07, - -10.432332846562694, - -5.350891694539654e-16, + -4.20419171999382, + 6.087039197908079e-07, + -3.2991970953021545, + 2.6018211894889776e-07, + -3.207515604394163, + 2.0512461377879389e-07, + -10.432333081175148, + 2.5775908015760064e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.12093194635385132, - 5.700036860020138e-17, - -1.39557152198606, - 3.2329027576625906e-07, + -0.1209319357150137, + 1.152418797814401e-16, + -1.3955715226620518, + 3.23289564230215e-07, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.39557152198606, - -3.2329027576625906e-07, - -0.10876949105291478, - -1.5065877991029512e-16 + -1.3955715226620518, + -3.23289564230215e-07, + -0.10876948183670154, + -3.4620226168458685e-18 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-pw2wan.json index cffdad727..e8191bf29 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-w2kcp.json index 77c5ea3f8..c7dd347ca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json index 774fc3360..09056ae12 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann_preproc.json index 06862ca7d..7bf862be5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-pw2wan.json index b4c34aa53..c3d90fa48 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-w2kcp.json index aa1676740..abea58c72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann.json index fff362c95..345ca3156 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann_preproc.json index 4b20e1069..154a3bc3c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json index 8b20e15a4..8eed6aa94 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json index 2f9a9434f..7d09b5683 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json index 7c058a676..e69e86055 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_15-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.4190024772508581, - 0.02548133543410517, - 0.0057249222068233695, - 0.004875522367799734, - 0.0014061484924029208, - 0.00015489449404104496, - 0.00013376507598120325, - 0.308311656489343, - 0.00232544792294842, - 0.0005358604352515059, - 0.0012345463488108719, - -0.0006354961285580606, - -0.00028998402093750555, - 0.0002675268424898088, - 0.21658884340117623, - 0.00422241833507143, - 0.0021169821487992194, - -0.0006061820465757217, - -0.0006896529836846378, - -0.00018972743474392374, - 0.0001287628644057076, - 0.13848033392335293, - 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8.478433688666123e-08, 0.0, 0.0, 0.0, 0.0, - -3.877892810993298, - 1.0866024754574229e-06, - -3.5356032381294202, - 1.935095378559278e-07, - -3.0343600583363752, - -8.887316612515387e-08, - -10.532436443419154, - 2.642455911473918e-15, + -3.8778928191338062, + 1.0469229836416068e-06, + -3.5356032276149607, + 1.6946211866797708e-07, + -3.0343600638233084, + -8.478433688666123e-08, + -10.532436447246743, + -1.2940299520642343e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.03697700899619277, - 8.920018047590336e-17, - -1.6053355082839784, - -4.142217640011368e-06, + -0.03697700899558269, + 8.325731325565e-17, + -1.6053355082845024, + -4.142221939420251e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6053355082839784, - 4.142217640011368e-06, - 1.0950130710968717, - 5.305968097591644e-17 + -1.6053355082845024, + 4.142221939420251e-06, + 1.0950130710969803, + -2.940846498051684e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5621685748552947, - 0.603074884046905, - 0.5454966442143186, - 0.5489269913987591, - 0.4204954536457476, - 0.5446644238877736 + 0.5621691518102038, + 0.603073893955678, + 0.5454964647705561, + 0.5489264382693528, + 0.4204954866659114, + 0.5446641648300616 ], [ - 0.5621685748552947, - 0.603074884046905, - 0.5454966442143186, - 0.5489269913987591, - 0.4204954536457476, - 0.5446644238877736 + 0.5621691518102038, + 0.603073893955678, + 0.5454964647705561, + 0.5489264382693528, + 0.4204954866659114, + 0.5446641648300616 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json index 5e1a143b1..bd7f02e8d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.83210928920082, - 2.3602113202705795e-16, - 13.743385816550306, - -0.5192704509377843, + 183.83210928920076, + 4.425396225507337e-16, + 13.743385816550314, + -0.519270450937783, 8.82263960019617, -0.7751952054723221, - 7.45772574136389, - 1.901738267080268, - 13.743385816550306, - 0.5192704509377843, - 162.894294819449, - 3.80584075393631e-16, - 4.9157250045124705, - 0.12033638515151787, - 3.5434336848602848, - 0.20319140033821803, + 7.457725741363894, + 1.9017382670802674, + 13.743385816550314, + 0.519270450937783, + 162.89429481944904, + 2.7142430183111665e-16, + 4.915725004512474, + 0.12033638515151639, + 3.543433684860287, + 0.20319140033821775, 8.82263960019617, 0.7751952054723221, - 4.9157250045124705, - -0.12033638515151787, + 4.915725004512474, + -0.12033638515151639, 156.44401144044454, - -5.664507168649392e-16, + -5.487491319629096e-16, 1.9172476219554668, - -0.1854662758371648, - 7.45772574136389, - -1.901738267080268, - 3.5434336848602848, - -0.20319140033821803, + -0.1854662758371666, + 7.457725741363894, + -1.9017382670802674, + 3.543433684860287, + -0.20319140033821775, 1.9172476219554668, - 0.1854662758371648, - 157.17507015029432, - 4.484401508514102e-16 + 0.1854662758371666, + 157.17507015029426, + 3.776338112432928e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.83877714475688, - 2.891258867331459e-16, - 12.95729222417911, - 1.0904298407156578, + 183.83877714475682, + 5.192464904595275e-16, + 12.957292224179106, + 1.090429840715659, 9.38717520633797, - 0.2914834775990022, - 7.364432765493249, - 0.925066094061312, - 12.95729222417911, - -1.0904298407156578, + 0.291483477599003, + 7.364432765493253, + 0.9250660940613137, + 12.957292224179106, + -1.090429840715659, 163.82449012902094, - -3.4223064143923395e-16, + -7.080633960811739e-16, 5.454224868520462, - 0.738613527338049, + 0.7386135273380501, 3.7279060019886407, - -1.4887229697287405, + -1.488722969728741, 9.38717520633797, - -0.2914834775990022, + -0.291483477599003, 5.454224868520462, - -0.738613527338049, - 159.6885554042734, - 7.080633960811739e-17, + -0.7386135273380501, + 159.68855540427333, + 3.0682747163517545e-16, 2.4741819545532224, - -0.06157100496604274, - 7.364432765493249, - -0.925066094061312, + -0.06157100496604187, + 7.364432765493253, + -0.9250660940613137, 3.7279060019886407, - 1.4887229697287405, + 1.488722969728741, 2.4741819545532224, - 0.06157100496604274, + 0.06157100496604187, 156.55058860435537, - 4.720422640541159e-16 + 2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json index 77cfe8534..21644f5e7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2469769295825 + "Etot": -464.24697692958216 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.2469771423877 + "Etot": -464.2469771423888 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.24697716891313, - "delta_E": 2.1280526872863357e-07 + "Etot": -464.24697716891393, + "delta_E": 2.1280662216821303e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.2469771789383, - "delta_E": 2.6525578947262945e-08 + "Etot": -464.2469771789376, + "delta_E": 2.6524998901728945e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.2469771813964, - "delta_E": 1.0025023639582175e-08 + "Etot": -464.2469771813966, + "delta_E": 1.0023573525747056e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.1155707359373666 + "Etot": 2.115570711693112 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -19.607163199378324, - 2.0041800142563323e-15, - -4.481388220342458, - -7.626223244296974e-07, - -3.6888385757368893, - -5.433781526460447e-07, - -3.877876507398828, - -1.086573202320074e-06, + -19.60716326687059, + 7.164458719129873e-17, + -4.481388206113691, + -7.290864960438769e-07, + -3.688838595212985, + -4.967571173212056e-07, + -3.877876515496204, + -1.0468927822241215e-06, 0.0, 0.0, 0.0, 0.0, - -4.481388220342458, - 7.626223244296974e-07, - -17.884855847766953, - 3.81465061426332e-16, - -3.427887702099605, - -2.4564666071734356e-07, - -3.5355788604825875, - -1.9351090199087873e-07, + -4.481388206113691, + 7.290864960438769e-07, + -17.884855793933873, + 4.319428336048482e-16, + -3.427887693752712, + -2.147182516627208e-07, + -3.535578850313819, + -1.6946209863091413e-07, 0.0, 0.0, 0.0, 0.0, - -3.6888385757368893, - 5.433781526460447e-07, - -3.427887702099605, - 2.4564666071734356e-07, - -10.525467869310475, - 3.7405388790303173e-17, - -3.0343099001485165, - 8.88532744277073e-08, + -3.688838595212985, + 4.967571173212056e-07, + -3.427887693752712, + 2.147182516627208e-07, + -10.525467888887695, + -2.6164495677547316e-16, + -3.0343099059912038, + 8.476428541911789e-08, 0.0, 0.0, 0.0, 0.0, - -3.877876507398828, - 1.086573202320074e-06, - -3.5355788604825875, - 1.9351090199087873e-07, - -3.0343099001485165, - -8.88532744277073e-08, - -10.531759806386372, - 1.3353490686484537e-15, + -3.877876515496204, + 1.0468927822241215e-06, + -3.535578850313819, + 1.6946209863091413e-07, + -3.0343099059912038, + -8.476428541911789e-08, + -10.531759822717984, + 1.4237444270039995e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.03720954730030892, - -3.978271012105561e-17, - -1.605364423063427, - -4.143146153355962e-06, + -0.037209556052774075, + 2.0534938713036082e-17, + -1.6053644229481652, + -4.143150469249674e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.605364423063427, - 4.143146153355962e-06, - 1.0949949152689966, - 1.830610634321025e-16 + -1.6053644229481652, + 4.143150469249674e-06, + 1.0949949118993882, + 4.7450201797828714e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -19.607163199378324, - 1.0180486848584037e-15, - -4.481388220342455, - -7.626223251923184e-07, - -3.6888385757368862, - -5.43378153579289e-07, - -3.877876507398831, - -1.0865732029505434e-06, + -19.60716326687059, + -1.642103741426297e-16, + -4.481388206113691, + -7.290864954619476e-07, + -3.688838595212985, + -4.967571175266486e-07, + -3.877876515496201, + -1.046892781344913e-06, 0.0, 0.0, 0.0, 0.0, - -4.481388220342455, - 7.626223251923184e-07, - -17.884855847766953, - 4.095498105528355e-16, - -3.4278877020996026, - -2.4564666178354014e-07, - -3.5355788604825875, - -1.9351090127412506e-07, + -4.481388206113691, + 7.290864954619476e-07, + -17.88485579393387, + 4.967472262058119e-17, + -3.427887693752712, + -2.1471825217200507e-07, + -3.535578850313819, + -1.6946209823051747e-07, 0.0, 0.0, 0.0, 0.0, - -3.6888385757368862, - 5.43378153579289e-07, - -3.4278877020996026, - 2.4564666178354014e-07, - -10.525467869310464, - 2.0236153340230146e-16, - -3.0343099001485196, - 8.88532740226313e-08, + -3.688838595212985, + 4.967571175266486e-07, + -3.427887693752712, + 2.1471825217200507e-07, + -10.525467888887695, + -6.482793560624359e-16, + -3.0343099059912038, + 8.476428681781691e-08, 0.0, 0.0, 0.0, 0.0, - -3.877876507398831, - 1.0865732029505434e-06, - -3.5355788604825875, - 1.9351090127412506e-07, - -3.0343099001485196, - -8.88532740226313e-08, - -10.531759806386372, - 1.0625609066448413e-15, + -3.877876515496201, + 1.046892781344913e-06, + -3.535578850313819, + 1.6946209823051747e-07, + -3.0343099059912038, + -8.476428681781691e-08, + -10.531759822717984, + 1.4692954322690147e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.037209547300362356, - -2.6413993686080216e-19, - -1.6053644230634738, - -4.14314615332491e-06, + -0.03720955605291644, + -2.9977463145314817e-17, + -1.605364422948217, + -4.143150469251089e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.6053644230634738, - 4.14314615332491e-06, - 1.0949949152690008, - 4.747353209561791e-17 + -1.605364422948217, + 4.143150469251089e-06, + 1.0949949118994198, + -1.0103952442558178e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-pw2wan.json index 0a23a6cc7..ae77f3aa5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-w2kcp.json index c87ec395e..9e86a616d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann.json index 010fc5d7e..b79f1f3d0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann_preproc.json index bd19ea876..e25ede88a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-pw2wan.json index f20b3665e..2f4999af8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-w2kcp.json index caa5475a5..0a1def669 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann.json index 3425c755f..ea6581408 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann_preproc.json index b1636d8c6..fe1b899ef 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json index 4cc89c0d8..7953a6cfd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json index 46268a031..cdb0160c9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json index c43a22c55..84b0bfc36 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_16-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.41390110855887907, - 0.011494130770523841, - 0.0008777373912277105, - 0.007994188529169026, - 0.00040213641098800067, - 4.3270209577425134e-05, - 0.0005096716129599189, - 0.2926057346312151, - 0.0014187666454278576, - 0.00048276046163236026, - 0.0007521289987266009, - -0.00041988607471107875, - 0.00016683325289853078, - 0.0005180302577182485, - 0.21714598920909617, - 0.002521381401171715, - 0.0008177982903918538, - -0.0008130194959736704, - -0.0003057278396278166, - 8.602651294304808e-05, - 0.00020911265150117645, - 0.1350699052272285, - 0.00018062583403311483, - 0.0004805440301051681, - -0.001060893824163227, - -0.0002008818183910552, - 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1.4908402330570514, - 1.1761101356195537e-16 + -1.6122651926660718, + 7.042029158399888e-06, + 1.4908402330621244, + 2.140684584982473e-16 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json index eb3e822fb..1bc942231 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-final-ki_final.json @@ -124,7 +124,7 @@ "results": { "energy": -462.7572170350822, "odd_energy": 0.0, - "homo_energy": -12.7191, + "homo_energy": -12.719, "lumo_energy": -0.447, "mp1_energy": null, "mp2_energy": null, @@ -133,7 +133,7 @@ -33.575, -21.9948, -14.4246, - -12.7191, + -12.719, -0.447, 3.3184 ], @@ -141,7 +141,7 @@ -33.575, -21.9948, -14.4246, - -12.7191, + -12.719, -0.447, 3.3184 ] @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.742737894792202 + "Etot": 5.742738142373891 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -26.43958946936188, - 1.663040674788022e-15, - -3.8812232281436083, - -8.069959939016338e-08, - -3.8383137777532945, - 7.168159664821208e-08, - -3.944351200824412, - -1.5501507852880188e-07, + -26.43957875706296, + 1.0103934210487545e-15, + -3.881223245231318, + -8.05195141670212e-08, + -3.8383136959456543, + 7.205656161790188e-08, + -3.944351235109297, + -1.546795685126859e-07, 0.0, 0.0, 0.0, 0.0, - -3.8812232281436083, - 8.069959939016338e-08, - -25.364349060748623, - 1.3529389427275906e-15, - -3.593844617576643, - -9.634572715727523e-09, - -3.8270251251950675, - 9.705807567803542e-08, + -3.881223245231318, + 8.05195141670212e-08, + -25.364349847015813, + -2.167866857867096e-16, + 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-3.944351200824409, - 1.5501507890732442e-07, - -3.827025125195073, - -9.705807598702907e-08, - -2.731917249256612, - 2.8333268986148192e-08, - -10.478262532073398, - -6.847142950623431e-16, + -3.9443512351092886, + 1.5467956893679128e-07, + -3.8270250777894352, + -9.73211107275747e-08, + -2.731917238069394, + 2.83589788109097e-08, + -10.478262477400182, + 6.726762609330607e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.045110669992652334, - -1.8986748930149377e-17, - -1.6122651926665355, - -7.042034885623136e-06, + -0.04511066999499687, + 2.3064964889689502e-17, + -1.6122651926662623, + -7.04202915842101e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6122651926665355, - 7.042034885623136e-06, - 1.4908402330568646, - 1.4940118344823135e-16 + -1.6122651926662623, + 7.04202915842101e-06, + 1.490840233061878, + 1.0175242089599127e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5933118636438219, - 0.5961010690633137, - 0.5513181839478501, - 0.5541876410904629, - 0.40143938470638985, - 0.44549936135925006 + 0.5933108366270926, + 0.5961011398846844, + 0.5513174315615834, + 0.5541871102128906, + 0.40143943156007167, + 0.44549939186134657 ], [ - 0.5933118636438219, - 0.5961010690633137, - 0.5513181839478501, - 0.5541876410904629, - 0.40143938470638985, - 0.44549936135925006 + 0.5933108366270926, + 0.5961011398846844, + 0.5513174315615834, + 0.5541871102128906, + 0.40143943156007167, + 0.44549939186134657 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json index 038de6f3f..64782b5c6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.890764777726, - 4.484401508514102e-16, - 13.777669495867721, - -0.5239144978735951, - 8.842410452974597, - -0.7808721274640694, - 7.412017537293052, - 1.8647619083233635, - 13.777669495867721, - 0.5239144978735951, - 162.9373449002641, - -1.2450114714427306e-15, + 5.723512451656156e-16, + 13.777669495867723, + -0.5239144978735957, + 8.842410452974594, + -0.78087212746407, + 7.412017537293055, + 1.8647619083233624, + 13.777669495867723, + 0.5239144978735957, + 162.93734490026415, + -1.4633310185677592e-15, 4.841987455583799, - 0.13309021264749396, - 3.5191679848912503, - 0.20036091458330402, - 8.842410452974597, - 0.7808721274640694, + 0.13309021264749227, + 3.5191679848912534, + 0.2003609145833025, + 8.842410452974594, + 0.78087212746407, 4.841987455583799, - -0.13309021264749396, + -0.13309021264749227, 156.48651615306667, - -2.1241901882435215e-16, - 1.9673835516877347, - -0.20256332463982157, - 7.412017537293052, - -1.8647619083233635, - 3.5191679848912503, - -0.20036091458330402, - 1.9673835516877347, - 0.20256332463982157, - 157.30204448778454, - 4.484401508514102e-16 + -5.428486036622332e-16, + 1.9673835516877325, + -0.20256332463982307, + 7.412017537293055, + -1.8647619083233624, + 3.5191679848912534, + -0.2003609145833025, + 1.9673835516877325, + 0.20256332463982307, + 157.30204448778449, + 0.0 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.85185134212563, - -1.7701584902029344e-17, - 12.954189137179057, - 1.0990228358583318, - 9.390235906336656, + 183.8518513421256, + 5.900528300676449e-17, + 12.954189137179055, + 1.0990228358583332, + 9.390235906336653, 0.3082477485304138, 7.372448775356636, - 0.9152049505122657, - 12.954189137179057, - -1.0990228358583318, + 0.9152049505122665, + 12.954189137179055, + -1.0990228358583332, 163.82842080028556, - -4.867935848058069e-16, - 5.501379208538727, - 0.7398036477857448, - 3.7465358854391746, + -9.440845281082317e-17, + 5.50137920853873, + 0.7398036477857429, + 3.7465358854391777, -1.5125318340959875, - 9.390235906336656, + 9.390235906336653, -0.3082477485304138, - 5.501379208538727, - -0.7398036477857448, - 159.63536806714092, - 1.6521479241894055e-16, - 2.4832482419200526, - -0.020805048422207362, + 5.50137920853873, + -0.7398036477857429, + 159.63536806714086, + -2.3602113202705795e-16, + 2.483248241920052, + -0.020805048422205735, 7.372448775356636, - -0.9152049505122657, - 3.7465358854391746, + -0.9152049505122665, + 3.7465358854391777, 1.5125318340959875, - 2.4832482419200526, - 0.020805048422207362, + 2.483248241920052, + 0.020805048422205735, 156.47761036575523, - -5.900528300676449e-17 + 1.6521479241894055e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json index 77400a762..43df0a707 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.7572170344527 + "Etot": -462.75721703445254 }, { "iteration": 2, "eff iteration": 2, - "Etot": -462.75721734624517 + "Etot": -462.7572173462449 }, { "iteration": 3, "eff iteration": 3, - "Etot": -462.75721740189977, - "delta_E": 3.1179255264828647e-07 + "Etot": -462.757217401899, + "delta_E": 3.1179245597402206e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -462.75721742450185, - "delta_E": 5.5654498925685306e-08 + "Etot": -462.75721742450105, + "delta_E": 5.565401555440676e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -462.7572174289215, - "delta_E": 2.2602247629071205e-08 + "Etot": -462.7572174289239, + "delta_E": 2.2602054280559782e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -462.7572174298478, - "delta_E": 4.4194635983325704e-09 + "Etot": -462.7572174298486, + "delta_E": 4.422943871537076e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.890057000751593 + "Etot": 2.8900570554900127 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -20.27754208530754, - 8.365271509756384e-16, - -3.8812389029339665, - -8.06982093497581e-08, - -3.8383543423139814, - 7.170000896489645e-08, - -3.9443937479166693, - -1.5503186664531628e-07, + -20.277542025708218, + 8.663025757678842e-16, + -3.8812389202595745, + -8.051811093324675e-08, + -3.8383542601907976, + 7.20749509171684e-08, + -3.944393781899492, + -1.5469637799046256e-07, 0.0, 0.0, 0.0, 0.0, - -3.8812389029339665, - 8.06982093497581e-08, - -19.385203202881726, - 1.4973039105667111e-15, - -3.5938816111403304, - -9.642144225920298e-09, - -3.8270608796998675, - 9.706965118000158e-08, + -3.8812389202595745, + 8.051811093324675e-08, + -19.38520324924669, + -9.432758738767323e-17, + -3.5938816721160753, + -9.346600025021548e-09, + -3.8270608322402646, + 9.733265838875704e-08, 0.0, 0.0, 0.0, 0.0, - -3.8383543423139814, - -7.170000896489645e-08, - -3.5938816111403304, - 9.642144225920298e-09, - -10.269653784456604, - 1.052288581030004e-15, - -2.732000354791322, - -2.8329469996668612e-08, + -3.8383542601907976, + -7.20749509171684e-08, + -3.5938816721160753, + 9.346600025021548e-09, + -10.269653792170937, + 1.0879368708947709e-15, + -2.732000343352255, + -2.8355178083594567e-08, 0.0, 0.0, 0.0, 0.0, - -3.9443937479166693, - 1.5503186664531628e-07, - -3.8270608796998675, - -9.706965118000158e-08, - -2.732000354791322, - 2.8329469996668612e-08, - -10.47970703793983, - -1.5525270236744006e-15, + -3.944393781899492, + 1.5469637799046256e-07, + -3.8270608322402646, + -9.733265838875704e-08, + -2.732000343352255, + 2.8355178083594567e-08, + -10.479706964630601, + 6.95697269088264e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.045487773253029745, - 7.100021573326937e-17, - -1.6122596974150072, - -7.043445015995077e-06, + -0.045487754695684085, + -8.062626790246214e-18, + -1.6122596961742583, + -7.0434392605894205e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.6122596974150072, - 7.043445015995077e-06, - 1.4905162736288038, - -6.158805839023795e-17 + -1.6122596961742583, + 7.0434392605894205e-06, + 1.4905162824408256, + -3.1634668330775094e-18 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -20.27754208530754, - 9.987214295004875e-16, - -3.8812389029339665, - -8.06982095759289e-08, - -3.8383543423139836, - 7.170000780976759e-08, - -3.944393747916664, - -1.550318652562207e-07, + -20.27754202570821, + 8.255502514930036e-16, + -3.8812389202595776, + -8.051811095793977e-08, + -3.8383542601908003, + 7.207495081645828e-08, + -3.944393781899489, + -1.5469637720181917e-07, 0.0, 0.0, 0.0, 0.0, - -3.8812389029339665, - 8.06982095759289e-08, - -19.385203202881733, - 1.4479708592006314e-15, - -3.5938816111403304, - -9.642144518002742e-09, - -3.8270608796998675, - 9.706965205190753e-08, + -3.8812389202595776, + 8.051811095793977e-08, + -19.38520324924669, + -5.449078372594764e-16, + -3.593881672116073, + -9.346599733147975e-09, + -3.8270608322402673, + 9.733265938626281e-08, 0.0, 0.0, 0.0, 0.0, - -3.8383543423139836, - -7.170000780976759e-08, - -3.5938816111403304, - 9.642144518002742e-09, - -10.269653784456604, - 7.058031820411331e-16, - -2.7320003547913245, - -2.8329468794358432e-08, + -3.8383542601908003, + -7.207495081645828e-08, + -3.593881672116073, + 9.346599733147975e-09, + -10.269653792170931, + 1.401878811612453e-15, + -2.732000343352257, + -2.8355178397629696e-08, 0.0, 0.0, 0.0, 0.0, - -3.944393747916664, - 1.550318652562207e-07, - -3.8270608796998675, - -9.706965205190753e-08, - -2.7320003547913245, - 2.8329468794358432e-08, - -10.479707037939843, - -3.643796811213615e-16, + -3.944393781899489, + 1.5469637720181917e-07, + -3.8270608322402673, + -9.733265938626281e-08, + -2.732000343352257, + 2.8355178397629696e-08, + -10.479706964630607, + 5.187259929789179e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.04548777325296993, - 7.204080272377224e-17, - -1.6122596974150234, - -7.043445015956502e-06, + -0.04548775469579168, + -2.3361539905290517e-17, + -1.6122596961744047, + -7.043439260599025e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.6122596974150234, - 7.043445015956502e-06, - 1.4905162736288287, - 7.99199889984299e-17 + -1.6122596961744047, + 7.043439260599025e-06, + 1.4905162824406322, + -9.213237011671458e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-pw2wan.json index 35ab7368b..a630e8f31 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-w2kcp.json index 4ffb4e99d..178f7815d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann.json index 52adb5940..8be90f76b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann.json @@ -153,7 +153,7 @@ 0.35075987, 0.37219361, 0.50216222, - 0.49880286 + 0.49880287 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann_preproc.json index 8b1bb9c0f..9cc671110 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-pw2wan.json index b50de0289..dfcece73e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-w2kcp.json index 952358333..7d9c12e69 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann.json index bf2e1422a..f4d38fe95 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann_preproc.json index 71eb3e9fc..816924efa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json index 61994aee2..d061ffed1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json index b77eb1653..246d516ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json index 98098a1a3..2a6612abf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_17-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.415442291312913, - 0.03977254145393038, - 0.011684148889740342, - 0.0021555425855671476, - 0.0019736270579840407, - 0.0005313723230667307, - 1.5923863067825666e-05, - 0.31260909012770693, - 0.010114157379734168, - 0.0008670187030693597, - 0.0008933034320048188, - -0.0004218947351389227, - -0.0005056016007183167, - 6.114711925190362e-05, - 0.21463081032961678, - 0.008950652548364317, - 0.0032426396326604027, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.591346344290071 + "Etot": 6.591346344288711 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.530940435802716, - 8.767184901933069e-17, - -4.812792218294871, - 5.097019422292394e-07, - -3.325230047763423, - -3.2951388174198926e-07, - -3.461098662816298, - 6.519166881933021e-07, + -22.530940067349242, + 5.621206338531206e-16, + -4.812792189277226, + 4.0457351532648395e-07, + -3.325230900408068, + -1.9575593952790025e-07, + -3.461099286256031, + 7.53152121405218e-07, 0.0, 0.0, 0.0, 0.0, - -4.812792218294871, - -5.097019422292394e-07, - -24.543375350886667, - -1.9838264283742537e-16, - -3.6086104627369013, - -5.240263486622133e-07, - 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] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json index e0dd07b03..0993de8f3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.952618613497449 + "Etot": 5.952617989382862 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.454909938865576, - 5.3925636804711395e-17, - -4.812792218294871, - 5.097019420151793e-07, - 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1.093620315991184, - -1.3183725067946766e-16 + -1.7614823075922426, + -5.755664031933853e-06, + 1.0936202285936028, + -1.1428235516546745e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -17.06186550721767, - -4.3353117896058185e-17, - -4.812792218294871, - 5.097019426569386e-07, - -3.325230047763426, - -3.295138830528223e-07, - -3.4610986628162927, - 6.519166884805862e-07, + -17.061865270309564, + 4.0615492584793446e-16, + -4.812792189277223, + 4.0457351541127544e-07, + -3.3252309004080653, + -1.9575594148370687e-07, + -3.461099286256025, + 7.531521213269164e-07, 0.0, 0.0, 0.0, 0.0, - -4.812792218294871, - -5.097019426569386e-07, - -18.684810821851855, - -1.5626057235736983e-16, - -3.608610462736894, - -5.240263494911793e-07, - -3.710660276337446, - 8.040022993609202e-08, + -4.812792189277223, + -4.0457351541127544e-07, + -18.684810604281648, + 5.573985725770954e-16, + -3.608611073687972, + -3.2671162333981e-07, + -3.7106587096435772, + 2.485526260503053e-07, 0.0, 0.0, 0.0, 0.0, - -3.325230047763426, - 3.295138830528223e-07, - -3.608610462736894, - 5.240263494911793e-07, - -10.809712269812367, - 1.7385604660832552e-15, - -3.327240923625732, - 3.363548809165853e-07, + -3.3252309004080653, + 1.9575594148370687e-07, + -3.608611073687972, + 3.2671162333981e-07, + -10.809715581207243, + -8.170372025232498e-16, + -3.3272409637240385, + 3.1901767146882874e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610986628162927, - -6.519166884805862e-07, - -3.710660276337446, - -8.040022993609202e-08, - -3.327240923625732, - -3.363548809165853e-07, - -10.656205705851017, - 1.3142381034199349e-15, + -3.461099286256025, + -7.531521213269164e-07, + -3.7106587096435772, + -2.485526260503053e-07, + -3.3272409637240385, + -3.1901767146882874e-07, + -10.656202848935033, + 8.238126226182033e-17, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - 0.5007707041430057, - 1.849979395775539e-16, - -1.6809365674164083, - 5.0547498334430125e-06, + 0.5007707041446765, + 5.662998183445543e-17, + -1.680936567415864, + 5.054747461367363e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.6809365674164083, - -5.0547498334430125e-06, - 0.30828657978506324, - -6.372789574665431e-17 + -1.680936567415864, + -5.054747461367363e-06, + 0.3082865797821657, + -1.9052963984197974e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -17.06186550721767, - 1.8203948224979621e-16, - -4.812792218294875, - 5.097019427175089e-07, - -3.325230047763423, - -3.2951388316731695e-07, - -3.4610986628162927, - 6.519166878369017e-07, + -17.061865270309564, + 5.757366311868049e-16, + -4.812792189277223, + 4.0457351543424295e-07, + -3.3252309004080653, + -1.957559416771336e-07, + -3.461099286256025, + 7.531521215032715e-07, 0.0, 0.0, 0.0, 0.0, - -4.812792218294875, - -5.097019427175089e-07, - -18.68481082185185, - 1.0752201591906065e-16, - -3.6086104627368907, - -5.240263497613306e-07, - -3.710660276337446, - 8.040022953616663e-08, + -4.812792189277223, + -4.0457351543424295e-07, + -18.684810604281648, + 5.755195513754656e-16, + -3.608611073687975, + -3.2671162240987564e-07, + -3.7106587096435795, + 2.485526260580061e-07, 0.0, 0.0, 0.0, 0.0, - -3.325230047763423, - 3.2951388316731695e-07, - -3.6086104627368907, - 5.240263497613306e-07, - -10.80971226981237, - 1.1252255519243052e-15, - -3.3272409236257294, - 3.363548810517728e-07, + -3.3252309004080653, + 1.957559416771336e-07, + -3.608611073687975, + 3.2671162240987564e-07, + -10.80971558120724, + -8.317169905336248e-16, + -3.3272409637240354, + 3.1901767142838287e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610986628162927, - -6.519166878369017e-07, - -3.710660276337446, - -8.040022953616663e-08, - -3.3272409236257294, - -3.363548810517728e-07, - -10.656205705851017, - 9.95014151770558e-16, + -3.461099286256025, + -7.531521215032715e-07, + -3.7106587096435795, + -2.485526260580061e-07, + -3.3272409637240354, + -3.1901767142838287e-07, + -10.656202848935033, + -2.7793650484710557e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - 0.5007707041430667, - 9.321413964083306e-17, - -1.6809365674163899, - 5.054749833423779e-06, + 0.5007707041446874, + 1.2491147227362948e-16, + -1.6809365674158485, + 5.054747461376508e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6809365674163899, - -5.054749833423779e-06, - 0.3082865797850912, - -1.2250986965128023e-16 + -1.6809365674158485, + -5.054747461376508e-06, + 0.3082865797822607, + -1.1492419157787355e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5916588639289171, - 0.5781697121727346, - 0.5376669761098577, - 0.5389807373266545, - 0.5663070904223328, - 0.4608408941440797 + 0.5916586063106894, + 0.5781694333456608, + 0.5376669394667771, + 0.5389802796887091, + 0.5663069983561698, + 0.4608408428604299 ], [ - 0.5916588639289171, - 0.5781697121727346, - 0.5376669761098577, - 0.5389807373266545, - 0.5663070904223328, - 0.4608408941440797 + 0.5916586063106894, + 0.5781694333456608, + 0.5376669394667771, + 0.5389802796887091, + 0.5663069983561698, + 0.4608408428604299 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json index 0ca3b850e..67297897b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.74716682000079, - 3.304295848378811e-16, - 13.723327538545053, - -0.5404606618086434, + 183.74716682000076, + 1.8291637732096988e-16, + 13.723327538545057, + -0.5404606618086413, 8.843061311279877, - -0.7897638756182558, - 7.534104494234942, - 1.8869349317460913, - 13.723327538545053, - 0.5404606618086434, - 162.8288549974952, - 8.614771318987614e-16, - 4.940851266624431, - 0.08640216562186685, + -0.7897638756182563, + 7.534104494234938, + 1.8869349317460924, + 13.723327538545057, + 0.5404606618086413, + 162.8288549974953, + 3.1862852823652825e-16, + 4.940851266624434, + 0.08640216562186653, 3.543654228881536, - 0.16461953594237225, + 0.16461953594237297, 8.843061311279877, - 0.7897638756182558, - 4.940851266624431, - -0.08640216562186685, + 0.7897638756182563, + 4.940851266624434, + -0.08640216562186653, 156.3966342571508, - 1.8881690562164635e-16, - 1.8029935678999836, - -0.20317779052808357, - 7.534104494234942, - -1.8869349317460913, + -3.097777357855136e-16, + 1.8029935678999827, + -0.2031777905280833, + 7.534104494234938, + -1.8869349317460924, 3.543654228881536, - -0.16461953594237225, - 1.8029935678999836, - 0.20317779052808357, - 157.05011398418281, - -3.776338112432928e-16 + -0.16461953594237297, + 1.8029935678999827, + 0.2031777905280833, + 157.0501139841828, + -6.372570564730565e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.78447979786685, - 2.4782218862841085e-16, - 12.948965684749181, - 1.0975968663150333, - 9.375913041563795, - 0.2649881331348051, + 2.1241901882435215e-16, + 12.948965684749178, + 1.0975968663150337, + 9.375913041563786, + 0.2649881331348055, 7.362750969431885, - 0.9428527786985189, - 12.948965684749181, - -1.0975968663150333, - 163.80598420438048, - -2.3602113202705795e-16, + 0.9428527786985198, + 12.948965684749178, + -1.0975968663150337, + 163.80598420438045, + 1.8881690562164635e-16, 5.419171558071507, 0.7375913517678012, - 3.71978563034774, - -1.4847621021594575, - 9.375913041563795, - -0.2649881331348051, + 3.719785630347743, + -1.4847621021594581, + 9.375913041563786, + -0.2649881331348055, 5.419171558071507, -0.7375913517678012, - 159.67960497720009, - -5.900528300676448e-16, - 2.477787939029195, - -0.10305122233663953, + 159.67960497720003, + -5.251470187602039e-16, + 2.4777879390291924, + -0.10305122233663937, 7.362750969431885, - -0.9428527786985189, - 3.71978563034774, - 1.4847621021594575, - 2.477787939029195, - 0.10305122233663953, + -0.9428527786985198, + 3.719785630347743, + 1.4847621021594581, + 2.4777879390291924, + 0.10305122233663937, 156.54825459280977, - 2.8322535843246945e-16 + -1.8881690562164635e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json index e35321017..0ed52b091 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.0731107497424 + "Etot": -465.0731107497427 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.07311077473906, - "delta_E": 1.541382066474984e-07 + "Etot": -465.0731107747379, + "delta_E": 1.5413869001877696e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0731107851417, - "delta_E": 2.4996675593710897e-08 + "Etot": -465.0731107851411, + "delta_E": 2.4995032131364355e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0731107868854, - "delta_E": 1.040243993375027e-08 + "Etot": -465.07311078688406, + "delta_E": 1.0403310002051396e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.617422820260832 + "Etot": 1.6174227884363022 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -17.061870876612485, - 7.175712183367873e-16, - -4.812794138240188, - 5.097083156711738e-07, - -3.3252258090314752, - -3.295271446826942e-07, - -3.4610941571276967, - 6.519191169506455e-07, + -17.06187070235676, + 7.711500054724912e-16, + -4.812794110860992, + 4.0457856802891557e-07, + -3.3252266643892257, + -1.9576970381031824e-07, + -3.4610947832636914, + 7.531541412221131e-07, 0.0, 0.0, 0.0, 0.0, - -4.812794138240188, - -5.097083156711738e-07, - -18.684834683639778, - 7.948507533332347e-19, - -3.6086155593403335, - -5.240241616017678e-07, - -3.710664408036687, - 8.040256583222739e-08, + -4.812794110860992, + -4.0457856802891557e-07, + -18.684834530400288, + 1.5296151293974612e-15, + -3.6086161724288695, + -3.267088223450218e-07, + -3.7106628431946147, + 2.4855559112798577e-07, 0.0, 0.0, 0.0, 0.0, - -3.3252258090314752, - 3.295271446826942e-07, - -3.6086155593403335, - 5.240241616017678e-07, - -10.809733228731057, - -7.351923120232891e-16, - -3.3272327068440286, - 3.3636478665854035e-07, + -3.3252266643892257, + 1.9576970381031824e-07, + -3.6086161724288695, + 3.267088223450218e-07, + -10.80973660720446, + -1.851747051295058e-15, + -3.3272327476384262, + 3.1902761191787585e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610941571276967, - -6.519191169506455e-07, - -3.710664408036687, - -8.040256583222739e-08, - -3.3272327068440286, - -3.3636478665854035e-07, - -10.656227403735988, - 2.915931642000435e-16, + -3.4610947832636914, + -7.531541412221131e-07, + -3.7106628431946147, + -2.4855559112798577e-07, + -3.3272327476384262, + -3.1902761191787585e-07, + -10.656224614273052, + 1.7146393085260502e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - 0.5006334170623264, - 2.8383282401542633e-17, - -1.6809817906134048, - 5.0554434886333495e-06, + 0.500633404957182, + 1.5116052199232018e-17, + -1.6809817909464, + 5.055441193181281e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.6809817906134048, - -5.0554434886333495e-06, - 0.3080779930678177, - 1.8271979733472585e-16 + -1.6809817909464, + -5.055441193181281e-06, + 0.3080779892610335, + 2.0473399847473455e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -17.061870876612485, - 5.182386030253327e-16, - -4.812794138240188, - 5.097083145371876e-07, - -3.325225809031478, - -3.2952714504803045e-07, - -3.4610941571277, - 6.519191169603713e-07, + -17.061870702356764, + 3.2906650121654173e-16, + -4.812794110860992, + 4.045785672773271e-07, + -3.325226664389223, + -1.957697035913544e-07, + -3.4610947832636945, + 7.53154142220701e-07, 0.0, 0.0, 0.0, 0.0, - -4.812794138240188, - -5.097083145371876e-07, - -18.684834683639778, - -5.520036916229558e-16, - -3.6086155593403335, - -5.240241613991359e-07, - -3.710664408036684, - 8.040256630590588e-08, + -4.812794110860992, + -4.045785672773271e-07, + -18.684834530400284, + 1.110034860779131e-15, + -3.6086161724288663, + -3.267088213130575e-07, + -3.7106628431946116, + 2.485555910773194e-07, 0.0, 0.0, 0.0, 0.0, - -3.325225809031478, - 3.2952714504803045e-07, - -3.6086155593403335, - 5.240241613991359e-07, - -10.809733228731051, - -6.558447200077626e-16, - -3.3272327068440286, - 3.3636478724732476e-07, + -3.325226664389223, + 1.957697035913544e-07, + -3.6086161724288663, + 3.267088213130575e-07, + -10.809736607204457, + -1.9583587016626624e-15, + -3.3272327476384262, + 3.1902761161306374e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610941571277, - -6.519191169603713e-07, - -3.710664408036684, - -8.040256630590588e-08, - -3.3272327068440286, - -3.3636478724732476e-07, - -10.656227403735992, - 7.492816623043279e-17, + -3.4610947832636945, + -7.53154142220701e-07, + -3.7106628431946116, + -2.485555910773194e-07, + -3.3272327476384262, + -3.1902761161306374e-07, + -10.65622461427305, + 1.1612542730752122e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - 0.500633417062398, - 5.2162719372683846e-17, - -1.6809817906133242, - 5.055443488706625e-06, + 0.500633404957255, + -4.18954976121867e-17, + -1.6809817909464004, + 5.055441193123285e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.6809817906133242, - -5.055443488706625e-06, - 0.3080779930682128, - 2.4685000285227763e-16 + -1.6809817909464004, + -5.055441193123285e-06, + 0.3080779892609081, + -5.0485278839695825e-18 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-pw2wan.json index a25581088..092fb3986 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-w2kcp.json index ce9390341..8c2d22e22 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json index d54db6ec3..ecb89554e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann.json @@ -134,7 +134,7 @@ 3.403865 ], [ - 3.276582, + 3.276581, 2.938235, 3.022829 ], @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.44863277, - 0.3969004, - 0.49604665, - 0.5014116 + 0.44863279, + 0.39690039, + 0.49604655, + 0.50141168 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann_preproc.json index 822505868..3564d99e9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-pw2wan.json index 05d094377..ee8534420 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-w2kcp.json index bfe085796..f31bcfc50 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann.json index 38e51051f..f050caa6a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann_preproc.json index cfadaa2f7..785a6e442 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json index 8c1b18496..054310f28 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json index 160d5a30c..58b1df91f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json index 9879e93fb..9a76f19b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_18-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17811418877248383, - 0.03641329128881911, - 0.02616993738400542, - 0.002078527120122524, - 0.0009521008167489045, - 0.0012882931645278196, - 0.00014725176240821424, - 0.18673581144458384, - 0.012159544402111274, - 0.008853084779502305, - 0.001307907950777442, - -0.00022228165073087788, - -0.0005866428532333535, - -0.0002362089029011575, - 0.1236487538580351, - 0.007582591214846886, - 0.00908145495320533, - -7.319690664048066e-05, - -0.0008032833498367025, - -0.0008410985714544558, - -0.00019241015536660295, - 0.09270116798421035, - 0.0027235464165286834, - 0.0044875741296748085, - -0.000244420609352614, - -0.0005510394739311615, - -0.00048153644489923206, - -9.236626573449863e-05, - 0.06531656050166881, - 0.0029813724199200782, - 0.004055336604905459, - -0.00026670018885735725, - -0.00034888904303138874, - -0.00025409312602012277, - -4.1766341010170656e-05, 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json index 0a6dffda6..7fa079f52 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 6.587828784178516 + "Etot": 6.587828784179332 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -24.14641605142585, - 1.2673840453142885e-15, - -4.570860246433542, - -4.9475036989086616e-08, - -3.5192836387195325, - -1.5298159935970783e-07, - -3.6452663751861563, - 1.408701825427952e-07, + -24.146416062884295, + 4.168985786245e-16, + -4.570860213554451, + -4.836560503334804e-08, + -3.519283438260645, + -1.6006120015443367e-07, + -3.6452664154103207, + 1.3528198527642942e-07, 0.0, 0.0, 0.0, 0.0, - -4.570860246433542, - 4.9475036989086616e-08, - -24.736593778584087, - 1.3470481775881937e-15, - -3.5777608819009683, - 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1.577475550935982e-05, + 0.858986083892854, + -3.1960054519719265e-17 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json index f5283694e..ffd1ed279 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.614472546749778 + "Etot": 5.614471989411928 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -23.94098825659245, - 1.2199431508759735e-15, - -4.570860246433544, - -4.9475037596027095e-08, - -3.519283638719527, - 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-1.7046375693975153, + -1.577475550937813e-05, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.7046375693978189, - 1.5774752765407942e-05, - 0.8589860838925961, - -2.0473129742723363e-17 + -1.7046375693975153, + 1.577475550937813e-05, + 0.8589860838924736, + -4.4697834394391205e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.358643583799765, - 1.204054025118884e-15, - -4.570860246433544, - -4.947503625906962e-08, - -3.5192836387195294, - -1.5298159816997493e-07, - -3.645266375186151, - 1.408701818478035e-07, + -18.358643586312432, + 9.776461012174342e-16, + -4.570860213554443, + -4.8365604770638567e-08, + -3.519283438260647, + -1.6006120100090676e-07, + -3.645266415410326, + 1.3528198397028339e-07, 0.0, 0.0, 0.0, 0.0, - -4.570860246433544, - 4.947503625906962e-08, - -18.846419753167147, - 1.0629882855128567e-15, - -3.577760881900963, - -2.1470779577071916e-07, - -3.704489429645996, - 2.7418977959940396e-07, + -4.570860213554443, + 4.8365604770638567e-08, + 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0.0, 0.0, - 0.26217557597447444, - 4.2667682075241405e-17, - -1.704637569397758, - -1.577475276535766e-05, + 0.26217557597393165, + 7.65728959527482e-18, + -1.7046375693974665, + -1.5774755509368264e-05, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.704637569397758, - 1.577475276535766e-05, - 0.8589860838926482, - 4.08083259930664e-19 + -1.7046375693974665, + 1.5774755509368264e-05, + 0.8589860838926131, + -7.065328024973192e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5787039525846104, - 0.573188437080994, - 0.5472594428947306, - 0.5445199159984878, - 0.46679893826552515, - 0.4645024382460951 + 0.5787043093180948, + 0.5731888308142098, + 0.5472589962260374, + 0.5445192742548349, + 0.46679887749635274, + 0.46450234634371024 ], [ - 0.5787039525846104, - 0.573188437080994, - 0.5472594428947306, - 0.5445199159984878, - 0.46679893826552515, - 0.4645024382460951 + 0.5787043093180948, + 0.5731888308142098, + 0.5472589962260374, + 0.5445192742548349, + 0.46679887749635274, + 0.46450234634371024 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json index ef90f78a8..84454a5c3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1325.3831547129982 + "Etot": 1325.383154712998 } ], "empty": [] @@ -245,38 +245,38 @@ ], "complex128", [ - 183.81791646872713, - 1.7701584902029347e-16, - 13.75189253295175, - -0.5331394261708146, + 183.81791646872708, + 1.1801056601352897e-17, + 13.751892532951754, + -0.5331394261708149, 8.820857176014524, - -0.7664746752429967, - 7.468740444938064, - 1.893505552078152, - 13.75189253295175, - 0.5331394261708146, - 162.88320818890676, - -1.489883395920803e-16, - 4.903364633637764, - 0.10610294710472415, - 3.5595347641696997, - 0.1893909046598496, + -0.7664746752429973, + 7.468740444938066, + 1.893505552078151, + 13.751892532951754, + 0.5331394261708149, + 162.88320818890682, + -1.1801056601352897e-17, + 4.903364633637767, + 0.10610294710472278, + 3.559534764169705, + 0.18939090465984992, 8.820857176014524, - 0.7664746752429967, - 4.903364633637764, - -0.10610294710472415, - 156.45242298443821, - 2.950264150338223e-16, - 1.8926658141607975, - -0.17238577485923617, - 7.468740444938064, - -1.893505552078152, - 3.5595347641696997, - -0.1893909046598496, - 1.8926658141607975, - 0.17238577485923617, - 157.1681017260312, - -3.1862852823652825e-16 + 0.7664746752429973, + 4.903364633637767, + -0.10610294710472278, + 156.45242298443824, + -2.5077245277874906e-16, + 1.8926658141607968, + -0.17238577485923834, + 7.468740444938066, + -1.893505552078151, + 3.559534764169705, + -0.18939090465984992, + 1.8926658141607968, + 0.17238577485923834, + 157.16810172603124, + -6.844612828784679e-16 ] ] }, @@ -288,36 +288,36 @@ ], "complex128", [ - 183.8179844960084, - 2.5372271692908727e-16, - 12.95565210488588, - 1.101815268017951, - 9.37792489335415, - 0.26936165136595125, - 7.370178945251726, - 0.9218693473348694, - 12.95565210488588, - -1.101815268017951, - 163.8345150214063, - -1.5046347166724946e-16, - 5.448878931775246, - 0.7750759310548216, - 3.731088248046645, - -1.490916838862976, - 9.37792489335415, - -0.26936165136595125, - 5.448878931775246, - -0.7750759310548216, - 159.67706653089385, - 1.4161267921623475e-16, - 2.488144378760966, - -0.06751404985257801, - 7.370178945251726, - -0.9218693473348694, - 3.731088248046645, - 1.490916838862976, - 2.488144378760966, - 0.06751404985257801, + 183.81798449600845, + 1.2981162261488187e-16, + 12.955652104885877, + 1.1018152680179523, + 9.377924893354146, + 0.2693616513659538, + 7.37017894525173, + 0.92186934733487, + 12.955652104885877, + -1.1018152680179523, + 163.83451502140628, + -9.440845281082317e-17, + 5.448878931775251, + 0.7750759310548209, + 3.7310882480466483, + -1.490916838862977, + 9.377924893354146, + -0.2693616513659538, + 5.448878931775251, + -0.7750759310548209, + 159.67706653089377, + -2.0061796222299925e-16, + 2.4881443787609645, + -0.06751404985257639, + 7.37017894525173, + -0.92186934733487, + 3.7310882480466483, + 1.490916838862977, + 2.4881443787609645, + 0.06751404985257639, 156.48917859627107, -4.956443772568216e-16 ] @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json index 1cf55d22a..9ac359afb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.7747698178381 + "Etot": -464.7747698178378 }, { "iteration": 3, "eff iteration": 3, "Etot": -464.7747698814232, - "delta_E": 3.790191533271715e-07 + "delta_E": 3.790190566529071e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.7747699041175, - "delta_E": 6.358517149025327e-08 + "Etot": -464.7747699041191, + "delta_E": 6.358526816450954e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.7747699089089, - "delta_E": 2.269408817196556e-08 + "Etot": -464.77476990890943, + "delta_E": 2.2695924982823525e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.77476991004824, - "delta_E": 4.7915628084384686e-09 + "Etot": -464.77476991004687, + "delta_E": 4.79040271737021e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.24090356731792 + "Etot": 2.2409036130896447 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -18.360051289477457, - 8.565858274880746e-16, - -4.5708749756959035, - -4.947124549074196e-08, - -3.5193533772665804, - -1.529961837790215e-07, - -3.645323590722177, - 1.4087750660823332e-07, + -18.360051286414393, + 3.270751314377593e-17, + -4.57087494111627, + -4.8361793293024547e-08, + -3.519353177577407, + -1.600750870769196e-07, + -3.6453236313190036, + 1.352899387775917e-07, 0.0, 0.0, 0.0, 0.0, - -4.5708749756959035, - 4.947124549074196e-08, - -18.847839793752637, - -5.50990461179173e-16, - -3.577828096844717, - -2.1475267869558085e-07, - -3.7045442046624646, - 2.742357952261469e-07, + -4.57087494111627, + 4.8361793293024547e-08, + -18.847839736726108, + 1.5494738158511837e-15, + -3.5778282905151784, + -2.2249766217354686e-07, + -3.704544251343798, + 2.677602999407519e-07, 0.0, 0.0, 0.0, 0.0, - -3.5193533772665804, - 1.529961837790215e-07, - -3.577828096844717, - 2.1475267869558085e-07, - -10.613278445361965, - 2.0644215441955384e-15, - -3.085941103051932, - 2.273478308092098e-07, + -3.519353177577407, + 1.600750870769196e-07, + -3.5778282905151784, + 2.2249766217354686e-07, + -10.613278565394944, + 4.480055973259704e-16, + -3.0859411222750714, + 2.2813352669064054e-07, 0.0, 0.0, 0.0, 0.0, - -3.645323590722177, - -1.4087750660823332e-07, - -3.7045442046624646, - -2.742357952261469e-07, - -3.085941103051932, - -2.273478308092098e-07, - -10.534832129096124, - 4.889443951676959e-16, + -3.6453236313190036, + -1.352899387775917e-07, + -3.704544251343798, + -2.677602999407519e-07, + -3.0859411222750714, + -2.2813352669064054e-07, + -10.534832062549558, + 1.2044679156309418e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - 0.2618104624979093, - 8.916387389574515e-17, - -1.7046335948607056, - -1.577499349009977e-05, + 0.2618104794052401, + 2.0284866731909237e-17, + -1.704633588814459, + -1.57749961604126e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.7046335948607056, - 1.577499349009977e-05, - 0.8586413211612378, - -1.518812965179407e-16 + -1.704633588814459, + 1.57749961604126e-05, + 0.8586413271396122, + 4.995911478651659e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.360051289477454, - 1.0252202473324614e-15, - -4.570874975695901, - -4.947124461893012e-08, - -3.5193533772665804, - -1.5299618283588173e-07, - -3.645323590722179, - 1.408775069960001e-07, + -18.360051286414397, + 7.430515499367161e-16, + -4.57087494111627, + -4.836179342346191e-08, + -3.5193531775774094, + -1.6007508624946656e-07, + -3.6453236313190063, + 1.3528993866462393e-07, 0.0, 0.0, 0.0, 0.0, - -4.570874975695901, - 4.947124461893012e-08, - -18.847839793752645, - 3.466684399745163e-16, - -3.577828096844717, - -2.147526784195314e-07, - -3.7045442046624677, - 2.742357946104009e-07, + -4.57087494111627, + 4.836179342346191e-08, + -18.847839736726108, + 1.4880665813367676e-15, + -3.5778282905151806, + -2.2249766095889076e-07, + -3.7045442513438003, + 2.67760299870439e-07, 0.0, 0.0, 0.0, 0.0, - -3.5193533772665804, - 1.5299618283588173e-07, - -3.577828096844717, - 2.147526784195314e-07, - -10.613278445361962, - 1.1680533160814343e-15, - -3.085941103051932, - 2.2734783146102468e-07, + -3.5193531775774094, + 1.6007508624946656e-07, + -3.5778282905151806, + 2.2249766095889076e-07, + -10.613278565394948, + 1.0667979329430707e-15, + -3.0859411222750714, + 2.2813352701469872e-07, 0.0, 0.0, 0.0, 0.0, - -3.645323590722179, - -1.408775069960001e-07, - -3.7045442046624677, - -2.742357946104009e-07, - -3.085941103051932, - -2.2734783146102468e-07, - -10.534832129096126, - 2.0956020764064922e-16, + -3.6453236313190063, + -1.3528993866462393e-07, + -3.7045442513438003, + -2.67760299870439e-07, + -3.0859411222750714, + -2.2813352701469872e-07, + -10.534832062549565, + 1.2365395628027252e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - 0.2618104624976348, - 6.546785427492403e-17, - -1.7046335948607525, - -1.5774993490107403e-05, + 0.26181047940515895, + 6.049338010993803e-17, + -1.7046335888144646, + -1.577499616041734e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.7046335948607525, - 1.5774993490107403e-05, - 0.8586413211612405, - 7.368930265822436e-17 + -1.7046335888144646, + 1.577499616041734e-05, + 0.8586413271397167, + 1.7303747615618837e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-pw2wan.json index 5d48edf01..54c7ac1b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-w2kcp.json index e55e57720..1adb185ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json index 0eb38ee02..47bb10c90 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.40256138, - 0.39062935, + 0.40256137, + 0.39062936, 0.49606402, - 0.50120345 + 0.50120346 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann_preproc.json index b3b3bf107..84fbf63f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-pw2wan.json index 45e96f1b3..fe3e6f300 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-w2kcp.json index 70efb804e..126f0d89f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann.json index c2da71700..95901ba1b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann_preproc.json index d56fa6de9..f951a0550 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json index 8fb208de7..3577bfba5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json index 367fbf0bd..90fb2106e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json index 5a733c6c7..1700da4cd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_19-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.31635841428760925, - 0.014676746311505865, - 0.004164733777931125, - 0.006868795735985823, - 0.0005788976943358378, - 7.214708839363066e-05, - 0.0003023279725933613, - 0.24954613920896807, - -0.004629997052764656, - 0.0018277415352025857, - 0.0015793593620427016, - -0.0006859708832575783, - -0.00020900238116860147, - 0.00045642410470102306, - 0.18099094067674326, - -0.0001432880622180414, - 0.00271927952323969, - -0.0007557348696478031, - -0.0005614082174120031, - -0.00012712368923611478, - 0.00020831177794927163, - 0.1194956250211278, - -0.0025626738013508343, - 0.0015012259024478215, - -0.0009315247774775728, - -0.00035884660054566844, - -6.556470561566518e-05, - 9.022517113575254e-05, - 0.08994764760967787, - -0.00019892674618971024, - 0.0012851499956123271, - -0.00066428758726578, - -0.0001875258357462944, - -2.895005644311519e-05, - 3.522536058157105e-05, - 0.06725431964302997, - -0.000434571860977338, - 0.0007762314055959283, - -0.0004414110779924448, - -9.98259472520027e-05, - -1.300161400885782e-05, - 1.386703151171424e-05, - 0.19684406287827547, - 0.004310019800635596, - 0.0008782042618162086, - 0.00037886947195030587, - 0.0010782341541634376, - 0.0007717544849509375, - 0.000702578540950914, - 0.14276715408182414, - 0.001354291281784891, - 0.0012027965762450574, - -0.00015097537502926713, - 0.0008327363974276927, - 0.00047940782570283076, - 0.00032242735827405964, - 0.09425913941165229, - 0.0019622925918292384, - 0.000663237527424179, - -0.0001968750397433174, - 0.0005212403798512693, - 0.0002528569062612095, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.987660979086961 + "Etot": 5.9876609790956685 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.28105779726355, - 4.3881852446109137e-16, - -4.083288815899375, - -6.746858452695429e-08, - -3.63022777989711, - -1.3764176952344986e-07, - -3.7521803542656538, - -1.703589162408816e-07, + -22.281058469836022, + 1.6710775403377282e-16, + -4.083288568104239, + -7.149586937869579e-08, + -3.630228156515314, + -1.4056054190219953e-07, + -3.752180738406389, + -1.7230540400927474e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899375, - 6.746858452695429e-08, - -20.64609886750959, - 5.242509237430445e-16, - -3.347622488954518, - 8.506150285456583e-09, - 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@@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json index c06957362..972688b30 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.2827733908206, + "energy": -445.2827727459108, "odd_energy": 0.0, "homo_energy": 2.0399, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.2323 ] ], - "lambda_ii": -23.08117178093594, + "lambda_ii": -23.081172511777055, "orbital_data": { "charge": [ [ @@ 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"delta_E": 6.521162980195435e-06 + "Etot": -445.28277163990845, + "delta_E": 6.521161820104207e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00023081171780935951, - 3.4023742482361895e-21, - -4.5673966784052435, - -7.691503270699533e-08, - -4.080151520482682, - -1.5344296597468932e-07, - -4.217911946719867, - -1.9795338904886997e-07, - -4.5673966784052435, - 7.691503270699533e-08, - -21.56646285637584, - 6.239195877813572e-16, - -3.245856862183259, - 1.0187164758685364e-09, - -3.3915325453241993, - -1.910002546370932e-07, - -4.080151520482682, - 1.5344296597468932e-07, - -3.245856862183259, - -1.0187164758685364e-09, - -16.71898906407774, - 1.2985302517132514e-15, - -3.359903153396035, - -3.459105422017893e-08, - -4.217911946719867, - 1.9795338904886997e-07, - -3.3915325453241993, - 1.910002546370932e-07, - -3.359903153396035, - 3.459105422017893e-08, - -16.895135677558784, - 3.4512517397613657e-16 + -0.0002308117251177705, + 2.9743079242855317e-22, + 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-3.1450445016311153, + -9.661034162368515e-09, + -17.388864011246195, + 1.834628982688144e-15, + -3.2415899003130266, + -4.6520978168860554e-08, + -4.4142715131147785, + 2.2869456713547208e-07, + -3.287238691929035, + 1.913493059411576e-07, + -3.2415899003130266, + 4.6520978168860554e-08, + -17.561922215724337, + 9.33884067238466e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json index 732768f66..b49cb0173 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.7876793860304, + "energy": -446.7876794350109, "odd_energy": 0.0, - "homo_energy": 1.4515, + "homo_energy": 1.4514, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.2086, + -27.2082, NaN, - -13.3056, - 1.4515 + -13.3051, + 1.4514 ], [ - -34.3763, - -20.2072, - -16.4135, - -14.0428 + -34.3757, + -20.2068, + -16.413, + -14.0423 ] ], - "lambda_ii": -21.46687290974528, + "lambda_ii": -21.466306559476784, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.41507029898366 + "Etot": -444.41507132433287 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.5016752883058 + "Etot": -446.5016761988178 }, { "iteration": 3, "eff iteration": 3, - "Etot": -446.73792978135396, - "delta_E": 2.0866049893220913 + "Etot": 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[] @@ -325,38 +325,38 @@ ], "complex128", [ - -22.86046018374989, - 1.0712990485335206e-15, - -4.5465279965796374e-05, - -7.250866152718119e-13, - -3.5302489774110817, - -1.1971379128418354e-07, - -3.652886941057531, - -1.9297075661443087e-07, - -4.5465279965796374e-05, - 7.250866152718119e-13, - -0.0002146687290974529, - 6.443005920761895e-21, - -3.7793982781884856, - -7.261494320868008e-09, - -3.946018652200279, - -2.0695613190436592e-07, - -3.5302489774110817, - 1.1971379128418354e-07, - -3.7793982781884856, - 7.261494320868008e-09, - -16.65204265853972, - 4.094391407586676e-16, - -3.4342603086132306, - -6.144432765723579e-08, - -3.652886941057531, - 1.9297075661443087e-07, - -3.946018652200279, - 2.0695613190436592e-07, - -3.4342603086132306, - 6.144432765723579e-08, - -16.82981215884828, - 3.005577101411232e-17 + -22.860054673259075, + 3.860282167015685e-16, + -4.546566433786407e-05, + -7.54735170901392e-13, + -3.530255411502399, + -1.228320007119759e-07, + -3.6529030629824377, + 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-5.636260580171639e-08, + -3.5822330444227957, + 1.8765895097966068e-07, + -4.162637632833016, + 2.782457692841655e-07, + -3.3575734819490384, + 5.636260580171639e-08, + -17.487052246836576, + 1.1462376306783787e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json index 90f0aab80..aebe59400 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.7611178113113, + "energy": -451.76111732694864, "odd_energy": 0.0, "homo_energy": 1.0137, "lumo_energy": null, @@ -131,13 +131,13 @@ 1.0137 ], [ - -33.2074, + -33.2073, -19.0714, - -18.4218, + -18.4217, -14.8817 ] ], - "lambda_ii": -16.432011733738978, + "lambda_ii": -16.432003896021005, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.38710367097326 + "Etot": -448.3871033825677 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.27899929705075 + "Etot": -451.27899905393303 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.6730008412345, - "delta_E": 2.8918956260774213 + "Etot": -451.67300060481716, + "delta_E": 2.8918956713656 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.74269449759555, - "delta_E": 0.3940015441838789 + "Etot": -451.74269426236316, + "delta_E": 0.39400155088408356 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.75530193909134, - "delta_E": 0.06969365636110898 + "Etot": 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-4.2494645229941685, - 7.4146840613912e-08, - -17.513337936253507, - 9.57808910600073e-16 + -23.518209467258274, + 6.565398345821243e-16, + -3.8960256799595023, + -5.234009766821072e-08, + -4.212379552838872, + -1.4285558734191682e-07, + -3.3193072079391746, + -1.7938472760496007e-07, + -3.8960256799595023, + 5.234009766821072e-08, + -22.177483876442583, + 5.39712259847811e-16, + -3.96849013439732, + -5.78391362548896e-08, + -3.126799752170844, + -2.088380830310692e-07, + -4.212379552838872, + 1.4285558734191682e-07, + -3.96849013439732, + 5.78391362548896e-08, + -22.37319624020391, + 4.496361296673591e-16, + -4.249458583476213, + -7.842221156063382e-08, + -3.3193072079391746, + 1.7938472760496007e-07, + -3.126799752170844, + 2.088380830310692e-07, + -4.249458583476213, + 7.842221156063382e-08, + -17.513300176090986, + 1.5229660958168216e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json index 8f4d656d6..2c0d430b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.55819032024124, + "energy": -451.5581890331428, "odd_energy": 0.0, - "homo_energy": -14.6073, + "homo_energy": -14.6081, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -28.0638, - -18.0141, - -14.6073, - -16.6434 + -28.0643, + -18.0147, + -14.6081, + -16.6444 ], [ - -33.222, - -19.096, - -18.4276, - -14.8832 + -33.2226, + -19.0966, + -18.4281, + -14.8838 ] ], - "lambda_ii": -16.6434007999502, + "lambda_ii": -16.644429310070926, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.161058356905 + "Etot": -448.16105833464206 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.07339594546687 + "Etot": -451.07339592598163 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.46926553706385, - "delta_E": 2.9123375885618614 + "Etot": -451.4692655157075, + "delta_E": 2.9123375913393277 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.53938354596835, - "delta_E": 0.3958695915968484 + "Etot": -451.5393835243094, + "delta_E": 0.3958695897259026 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.55222142979795, - "delta_E": 0.07011800890470572 + "Etot": -451.55222140829443, + "delta_E": 0.07011800860201989 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.5562938210712, - "delta_E": 0.012837883829452243 + "Etot": 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1.5410543794179547e-05 + "Etot": -451.55818273088397, + "delta_E": 1.5955503727332933e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.55818643665185, - "delta_E": 8.465926982496769e-06 + "Etot": -451.55818684488924, + "delta_E": 2.904228437745519e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.5581879137176, - "delta_E": 1.9147291478730153e-06 + "Etot": -451.55818855762766, + "delta_E": 4.114005239590617e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -22.793575580461876, - 9.407611705174643e-16, - -4.051020545681562, - -7.903389609497649e-08, - -3.386980335707544, - -1.1948884054861455e-07, - -4.1667128192020644e-05, - -1.872788516909942e-12, - -4.051020545681562, - 7.903389609497649e-08, - -21.426849443106626, - 1.4478653382782622e-16, - -3.1580451286562985, - 2.4537118637880807e-08, - -3.917491770885769e-05, - -2.077721063682022e-12, - -3.386980335707544, - 1.1948884054861455e-07, - -3.1580451286562985, - -2.4537118637880807e-08, - 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-4.119496328205042e-05, + 3.249173584051293e-13, + -0.00016644429310070936, + 1.5290472077829758e-20 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -23.50638199728783, - 3.5165565408021503e-16, - -3.8676413285623705, - -8.467678655223135e-08, - -3.1754788392531204, - -1.2032905130732906e-07, - -4.3085549457440395, - -1.9252468781913847e-07, - -3.8676413285623705, - 8.467678655223135e-08, - -22.166654113174395, - 3.6389277229186223e-16, - -2.9589618920202834, - 2.591088969999958e-08, - -4.080012895606005, - -1.14218030349898e-07, - -3.1754788392531204, - 1.2032905130732906e-07, - -2.9589618920202834, - -2.591088969999958e-08, - -17.341295465569093, - 9.44677948244184e-16, - -4.20612451343926, - -5.1021367393795375e-09, - -4.3085549457440395, - 1.9252468781913847e-07, - -4.080012895606005, - 1.14218030349898e-07, - -4.20612451343926, - 5.1021367393795375e-09, - -22.61440686869052, - 1.2754163528463368e-15 + -23.506855219479256, + 5.562001853271246e-16, + -3.8675353084476143, + -8.870436310100098e-08, + -3.1754287933552012, + -1.2379500908216435e-07, + -4.3085676842537435, + -1.8767258086259096e-07, + -3.8675353084476143, + 8.870436310100098e-08, + -22.167120068189014, + 8.683106020062557e-16, + -2.959002225507142, + 2.4770058634528966e-08, + -4.080041929015021, + -1.062648866823917e-07, + -3.1754287933552012, + 1.2379500908216435e-07, + -2.959002225507142, + -2.4770058634528966e-08, + -17.341945355951605, + 1.1314067640777857e-15, + -4.206190953475662, + 5.427923894936964e-10, + -4.3085676842537435, + 1.8767258086259096e-07, + -4.080041929015021, + 1.062648866823917e-07, + -4.206190953475662, + -5.427923894936964e-10, + -22.615217851347417, + 1.2573197622560271e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json index d03f0ec13..3ab4b4d06 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.0923 ] ], - "lambda_ii": -0.9032547533390629, + "lambda_ii": -0.9032547529468068, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.2456421701252 + "Etot": -466.24564217012374 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.3306062944811 + "Etot": -466.3306062945124 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.3499461911741, - "delta_E": 0.08496412435601745 + "Etot": -466.3499461912179, + "delta_E": 0.08496412438859764 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.3554096371116, - "delta_E": 0.01933989669305716 + "Etot": -466.35540963715897, + "delta_E": 0.019339896705624735 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.356656502403, - "delta_E": 0.0054634459375143135 + "Etot": -466.35665650245085, + "delta_E": 0.005463445940898049 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.35730724068605, - "delta_E": 0.0012468652912900038 + "Etot": -466.35730724073375, + "delta_E": 0.0012468652920634058 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.3575730536578, - "delta_E": 0.0006507382831675168 + "Etot": -466.35757305370674, + "delta_E": 0.0006507382828774978 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.3576460861802, - "delta_E": 0.0002658129715452321 + "Etot": -466.3576460862289, + "delta_E": 0.0002658129728986719 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.3576692583193, - "delta_E": 7.303252236869823e-05 + "Etot": -466.35766925836884, + "delta_E": 7.303252217535046e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.3576798105832, - "delta_E": 2.3172139176044314e-05 + "Etot": -466.3576798106333, + "delta_E": 2.3172139949438375e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.3576871777786, - "delta_E": 1.055226405173806e-05 + "Etot": -466.35768717782804, + "delta_E": 1.0552264535109382e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.35768827915473, - "delta_E": 7.367195354459156e-06 + "Etot": -466.35768827920396, + "delta_E": 7.367194581065094e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -466.3576887778512, - "delta_E": 1.1013761523017045e-06 + "Etot": -466.3576887779002, + "delta_E": 1.1013759589532028e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -15.378609731441866, - 1.016442394418336e-15, - -3.9956841873944318, - -6.631902033768184e-08, - -3.588553926358452, - -1.3735676134428777e-07, - -3.6949187109133863, - -1.6561538363150343e-07, - -0.04744179509541264, - 1.045892770011325e-07, - 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"__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json index 3871af65b..9abc78f15 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96654145599214, - -3.4223064143923395e-16, - 13.9054128520138, - -0.5031704616974458, + 183.96654145599211, + -1.2981162261488187e-16, + 13.905412852013805, + -0.503170461697445, 8.949420833499767, - -0.7989243299523073, - 7.556192181565343, - 1.907018097690168, - 6.271934778676045, - -1.062878217404809, - 13.9054128520138, - 0.5031704616974458, - 162.78984932240317, - -1.593142641182641e-16, + 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2.8711212492745823, + -1.9658000138199554, + 156.3903817481896, + 4.3663909425005725e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json index 4df58da3c..259cfd001 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.42357174608225, - "odd_energy": 2.1386357073218574, + "energy": -463.42357174064, + "odd_energy": 2.138635715485272, "homo_energy": -11.4491, "lumo_energy": -1.537, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4235717469644 + "Etot": -463.42357174130126 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.30490715990266143 + "Etot": -0.304907159899124 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.435202378510986, - 2.6571322950390056e-16, - -4.37602007194643, - -7.692298871074486e-08, - -3.9136315937898307, - -1.439344195691355e-07, - -4.030652983060103, - -1.79532798161957e-07, + -21.435203094238208, + 2.5743553180639357e-16, + -4.376019888262526, + -8.090078778822202e-08, + -3.9136319833779885, + -1.463179931140181e-07, + -4.030653384461964, + -1.809114402757389e-07, 0.0, 0.0, 0.0, 0.0, - -4.37602007194643, - 7.692298871074486e-08, - -19.750520693759416, - 5.031556696074894e-16, - -3.639748766000944, - 4.257677703227203e-09, - -3.7747266851717187, - -2.0506625514868815e-07, + -4.376019888262526, + 8.090078778822202e-08, + -19.750519671232702, 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-16.82912757024302, + 3.213704065721704e-17, + -4.083288568104239, + -7.149587124414359e-08, + -3.630228156515314, + -1.4056054223223194e-07, + -3.752180738406381, + -1.7230540434496096e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899361, - 6.746858288611483e-08, - -15.526346408582484, - 3.6649147822840886e-16, - -3.3476224889545096, - 8.506150415078257e-09, - -3.495094392546715, - -1.9225707799600798e-07, + -4.083288568104239, + 7.149587124414359e-08, + -15.526345552291156, + 5.220589730514074e-16, + -3.3476221687557097, + 7.991018810235619e-09, + -3.495094105093106, + -1.9178940740370984e-07, 0.0, 0.0, 0.0, 0.0, - -3.63022777989711, - 1.3764176978827508e-07, - -3.3476224889545096, - -8.506150415078257e-09, - -10.806889015055068, - 5.150949804506135e-16, - -3.774840566864429, - -3.0768212504385035e-08, + -3.630228156515314, + 1.4056054223223194e-07, + -3.3476221687557097, + -7.991018810235619e-09, + -10.806889251513404, + 3.2593045001559866e-16, + -3.774840692746854, + -3.012402113478714e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521803542656507, - 1.7035891609169329e-07, - -3.495094392546715, - 1.9225707799600798e-07, - -3.774840566864429, - 3.0768212504385035e-08, - -10.989894559300971, - 8.524486330309154e-16, + -3.752180738406381, + 1.7230540434496096e-07, + -3.495094105093106, + 1.9178940740370984e-07, + -3.774840692746854, + 3.012402113478714e-08, + -10.989894573390332, + 1.4316146885675396e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.1420961718183451, - -3.3545783235686453e-17, - -1.4592611078182427, - 4.381848173315212e-07, + -0.14209617181878742, + 8.243912095016296e-17, + -1.459261107819027, + 4.38186014110025e-07, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182427, - -4.381848173315212e-07, - -0.010357408132978488, - 2.8574784418484947e-16 + -1.459261107819027, + -4.38186014110025e-07, + -0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json index 26c8b17d8..8b16fcbcd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.0098 ] ], - "lambda_ii": 0.674263254682521, + "lambda_ii": 0.6742632547687141, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0939738488571 + "Etot": -465.0939738488528 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.3851111048841 + "Etot": -465.3851111047682 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.4509112456576, - "delta_E": 0.29113725602702345 + "Etot": -465.45091124551936, + "delta_E": 0.29113725591545675 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.469786507471, - "delta_E": 0.06580014077344887 + "Etot": -465.46978650733575, + "delta_E": 0.06580014075121172 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4755419186409, - "delta_E": 0.01887526181358564 + "Etot": -465.4755419185046, + "delta_E": 0.01887526181629263 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.477255476715, - "delta_E": 0.005755411169831179 + "Etot": -465.477255476579, + "delta_E": 0.0057554111688643585 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.4778774233232, - "delta_E": 0.0017135580740952703 + "Etot": -465.4778774231866, + "delta_E": 0.001713558074385289 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.4780851362406, - "delta_E": 0.0006219466083331253 + "Etot": -465.4780851361048, + "delta_E": 0.0006219466076564054 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.4781521976752, - "delta_E": 0.0002077129174113725 + "Etot": -465.4781521975391, + "delta_E": 0.00020771291818476632 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.47816857538777, - "delta_E": 6.706143445319758e-05 + "Etot": -465.47816857525174, + "delta_E": 6.706143435652369e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.4781778768437, - "delta_E": 1.6377712491081375e-05 + "Etot": -465.4781778767071, + "delta_E": 1.6377712587755532e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -465.47817835790096, - "delta_E": 9.301455988903828e-06 + "Etot": -465.4781783577657, + "delta_E": 9.301455408858349e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -465.47818062015557, - "delta_E": 4.810573800817437e-07 + "Etot": -465.47818062002005, + "delta_E": 4.810585401728351e-07 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -14.877033403305068, - 3.8300556447820563e-16, - -3.954044946496922, - -6.441881310539443e-08, - -3.648298599684842, - -1.3987097530803887e-07, - -3.761770850304648, - -1.6236521201219292e-07, - -0.006384119406653178, - -2.6102953683587584e-08, - -3.954044946496922, - 6.441881310539443e-08, - -12.706340466139158, - -4.886007656537559e-16, - -3.2603080742325594, - 5.865862865621024e-09, - -3.3910608650614074, - -1.8197274515301212e-07, - -0.07669041023696171, - 5.395177469964355e-07, - -3.648298599684842, - 1.3987097530803887e-07, - -3.2603080742325594, - -5.865862865621024e-09, - -8.88523258014959, - 1.1489562349880548e-15, - -3.832256941099527, - -3.017826029952383e-08, - -0.07090752010805684, - 3.5654557988205633e-07, - -3.761770850304648, - 1.6236521201219292e-07, - -3.3910608650614074, - 1.8197274515301212e-07, - -3.832256941099527, - 3.017826029952383e-08, - -9.05746925529572, - 2.617338437469826e-16, - -0.06349047351483593, - -2.508535243857717e-07, - -0.006384119406653178, - 2.6102953683587584e-08, - -0.07669041023696171, - 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-3.8322570662927604, + 2.957159471504311e-08, + -9.05746926226428, + -1.9022520927989686e-16, + -0.06349047255938241, + -2.507222216720973e-07, + -0.0063841252399223225, + 2.5826168879373992e-08, + -0.07669040920770757, + -5.396814595962655e-07, + -0.07090752161370015, + -3.5667618792301284e-07, + -0.06349047255938241, + 2.507222216720973e-07, + 0.6742632547687141, + 3.023624600463212e-16 ] ] }, @@ -391,38 +391,38 @@ ], "complex128", [ - -14.752116102686184, - 4.3158406134335613e-16, - -4.03275480822358, - -6.442699267883696e-08, - -3.623957562172752, - -1.3803742325382293e-07, - -3.7378464926793225, - -1.657247418459181e-07, - -4.03275480822358, - 6.442699267883696e-08, - -11.987177950621911, - -4.22927614887215e-16, - -3.27256607092762, - -9.418606373141611e-10, - -3.4059902201390337, - -1.6809627377226202e-07, - -3.623957562172752, - 1.3803742325382293e-07, - -3.27256607092762, - 9.418606373141611e-10, - -8.699606630462632, - 1.3075531909249914e-15, - -3.7771160937064763, - -2.9465058914109666e-08, - -3.7378464926793225, - 1.657247418459181e-07, - -3.4059902201390337, - 1.6809627377226202e-07, - -3.7771160937064763, - 2.9465058914109666e-08, - -8.877196819911664, - 9.238840466019968e-16 + -14.752116699160016, + 7.814702817144478e-16, + -4.032754419463201, + -7.133247171921372e-08, + -3.6239579316302653, + -1.410623043680316e-07, + -3.7378468682956734, + -1.6781533917163107e-07, + -4.032754419463201, + 7.133247171921372e-08, + -11.987177105883658, + 1.709747762146525e-16, + -3.272565760971636, + 2.806134031084914e-10, + -3.4059899115548955, + -1.659800788174906e-07, + -3.6239579316302653, + 1.410623043680316e-07, + -3.272565760971636, + -2.806134031084914e-10, + -8.699606868381915, + 2.3112215213972264e-16, + -3.7771162187545353, + -2.8851762775038723e-08, + -3.7378468682956734, + 1.6781533917163107e-07, + -3.4059899115548955, + 1.659800788174906e-07, + -3.7771162187545353, + 2.8851762775038723e-08, + -8.877196830318463, + -1.7418655353315686e-15 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json index a3fe18dff..475235c41 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96654145599214, - -3.4223064143923395e-16, - 13.9054128520138, - -0.5031704616974458, + 183.96654145599211, + -1.2981162261488187e-16, + 13.905412852013805, + -0.503170461697445, 8.949420833499767, - -0.7989243299523073, - 7.556192181565343, - 1.907018097690168, - 6.271934778676045, - -1.062878217404809, - 13.9054128520138, - 0.5031704616974458, - 162.78984932240317, - -1.593142641182641e-16, + -0.7989243299523081, + 7.556192181565346, + 1.9070180976901687, + 6.271934778676042, + -1.0628782174048084, + 13.905412852013805, + 0.503170461697445, + 162.7898493224032, + -9.440845281082317e-17, 4.978239097906977, - 0.16949935627087442, - 3.5806194466489956, - 0.22549450364672388, - 2.2624348887850756, - -0.3568406123981514, + 0.16949935627087456, + 3.580619446649001, + 0.22549450364672502, + 2.2624348887850716, + -0.3568406123981528, 8.949420833499767, - 0.7989243299523073, + 0.7989243299523081, 4.978239097906977, - -0.16949935627087442, - 156.27228000167688, - 1.0620950941217607e-16, - 2.01326889574664, - -0.21055944503407353, - 1.0336485061453662, - -1.2159209693387665, - 7.556192181565343, - -1.907018097690168, - 3.5806194466489956, - -0.22549450364672388, - 2.01326889574664, - 0.21055944503407353, + -0.16949935627087456, + 156.2722800016769, + 4.543406791520866e-16, + 2.0132688957466396, + -0.21055944503407656, + 1.0336485061453686, + -1.2159209693387647, + 7.556192181565346, + -1.9070180976901687, + 3.580619446649001, + -0.22549450364672502, + 2.0132688957466396, + 0.21055944503407656, 157.06765329631088, - 5.192464904595275e-16, - 2.3407216127030392, - -0.020684910120221486, - 6.271934778676045, - 1.062878217404809, - 2.2624348887850756, - 0.3568406123981514, - 1.0336485061453662, - 1.2159209693387665, - 2.3407216127030392, - 0.020684910120221486, + -2.4782218862841085e-16, + 2.3407216127030397, + -0.0206849101202213, + 6.271934778676042, + 1.0628782174048084, + 2.2624348887850716, + 0.3568406123981528, + 1.0336485061453686, + 1.2159209693387647, + 2.3407216127030397, + 0.0206849101202213, 157.76179527637208, - 2.3602113202705794e-17 + -1.0620950941217607e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.56582996187896, - 3.894348678446456e-16, - 14.621322543115104, - 0.5295015798339563, + 5.428486036622332e-16, + 14.621322543115102, + 0.529501579833955, 9.374487685478933, - -0.9356698969063728, - 7.078283313844155, - 0.4792536591482187, - 14.621322543115104, - -0.5295015798339563, + -0.9356698969063739, + 7.0782833138441585, + 0.4792536591482209, + 14.621322543115102, + -0.529501579833955, 163.59711407806225, - 1.0620950941217607e-16, - 4.924035776460625, - 0.47579765249641615, - 3.8342694623476015, - -0.17542874404436354, + 1.8881690562164635e-16, + 4.924035776460622, + 0.4757976524964154, + 3.834269462347599, + -0.17542874404436185, 9.374487685478933, - 0.9356698969063728, - 4.924035776460625, - -0.47579765249641615, + 0.9356698969063739, + 4.924035776460622, + -0.4757976524964154, 158.03326997550016, - 6.136549432703506e-16, - 2.8711212492745797, - 1.9658000138199543, - 7.078283313844155, - -0.4792536591482187, - 3.8342694623476015, - 0.17542874404436354, - 2.8711212492745797, - -1.9658000138199543, - 156.39038174818958, - 9.263829432062024e-16 + 4.484401508514102e-16, + 2.8711212492745823, + 1.9658000138199554, + 7.0782833138441585, + -0.4792536591482209, + 3.834269462347599, + 0.17542874404436185, + 2.8711212492745823, + -1.9658000138199554, + 156.3903817481896, + 4.3663909425005725e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json index e97066dd7..439b82c5d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.42357174608225, - "odd_energy": 2.1386357073218574, + "energy": -463.42357174064, + "odd_energy": 2.138635715485272, "homo_energy": -11.4491, "lumo_energy": -1.537, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4235717469644 + "Etot": -463.42357174130126 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.30490715990266143 + "Etot": -0.304907159899124 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.435202378510986, - 2.6571322950390056e-16, - -4.37602007194643, - -7.692298871074486e-08, - -3.9136315937898307, - -1.439344195691355e-07, - -4.030652983060103, - -1.79532798161957e-07, + -21.435203094238208, + 2.5743553180639357e-16, + -4.376019888262526, + -8.090078778822202e-08, + -3.9136319833779885, + -1.463179931140181e-07, + -4.030653384461964, + -1.809114402757389e-07, 0.0, 0.0, 0.0, 0.0, - -4.37602007194643, - 7.692298871074486e-08, - -19.750520693759416, - 5.031556696074894e-16, - 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-0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json index d17a5d5d7..5761060f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.469266131324065 + "Etot": 5.469266131323792 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.002442991997423, - 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-8.138310795338434e-07, + 1.8070686623817032, + 2.1094316646984945e-16 ] ] }, @@ -378,50 +378,50 @@ ], "complex128", [ - -22.002442991997423, - 7.297573880399485e-16, - -4.083288815899372, - -6.746858346388285e-08, - -3.6302277798971048, - -1.3764176995051255e-07, - -3.7521803542656507, - -1.7035891592982767e-07, + -22.00244363690716, + -1.0189053445820499e-16, + -4.083288568104239, + -7.149587017635117e-08, + -3.630228156515314, + -1.4056054239203278e-07, + -3.7521807384063757, + -1.7230540411147387e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899372, - 6.746858346388285e-08, - -20.4975369967876, - 5.461243777995262e-16, - -3.3476224889545123, - 8.506150415265036e-09, - -3.495094392546715, - -1.922570789267808e-07, + -4.083288568104239, + 7.149587017635117e-08, + -20.497536947807106, + 6.416369738112671e-16, + -3.3476221687557097, + 7.991018767494895e-09, + -3.495094105093104, + -1.9178940740081251e-07, 0.0, 0.0, 0.0, 0.0, - -3.6302277798971048, - 1.3764176995051255e-07, - 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-1.4592611078182467, - 4.38184817371979e-07, + -0.1420961718187338, + 4.571657947682154e-17, + -1.459261107819017, + 4.381860142119096e-07, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182467, - -4.38184817371979e-07, - -0.010357408133004042, - 3.985289571493057e-16 + -1.459261107819017, + -4.381860142119096e-07, + -0.010357408130847713, + 2.3260682791606164e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -16.829126964499842, - 8.402267757376484e-16, - -4.083288815899361, - -6.746858288611483e-08, - -3.63022777989711, - -1.3764176978827508e-07, - -3.7521803542656507, - -1.7035891609169329e-07, + -16.82912757024302, + 3.213704065721704e-17, + -4.083288568104239, + -7.149587124414359e-08, + -3.630228156515314, + -1.4056054223223194e-07, + -3.752180738406381, + -1.7230540434496096e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899361, - 6.746858288611483e-08, - -15.526346408582484, - 3.6649147822840886e-16, - -3.3476224889545096, - 8.506150415078257e-09, - 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3.012402113478714e-08, + -10.989894573390332, + 1.4316146885675396e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.1420961718183451, - -3.3545783235686453e-17, - -1.4592611078182427, - 4.381848173315212e-07, + -0.14209617181878742, + 8.243912095016296e-17, + -1.459261107819027, + 4.38186014110025e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182427, - -4.381848173315212e-07, - -0.010357408132978488, - 2.8574784418484947e-16 + -1.459261107819027, + -4.38186014110025e-07, + -0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5693376735164941, - 0.5825895640173426, - 0.5083587211954524, - 0.5080977058371394, - 0.5197444005992377, - 0.570485089019201 + 0.5693376708479958, + 0.5825896703689013, + 0.5083587450305308, + 0.5080978419160914, + 0.5197444005989147, + 0.5704850890181242 ], [ - 0.5693376735164941, - 0.5825895640173426, - 0.5083587211954524, - 0.5080977058371394, - 0.5197444005992377, - 0.570485089019201 + 0.5693376708479958, + 0.5825896703689013, + 0.5083587450305308, + 0.5080978419160914, + 0.5197444005989147, + 0.5704850890181242 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json index 29408f19c..036161ba6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79590079779413, - -3.304295848378811e-16, - 13.729815346038968, - -0.500580248113559, + 183.7959007977941, + -4.071364527466749e-16, + 13.729815346038974, + -0.5005802481135582, 8.827031962245036, - -0.8042330060673835, - 7.46138192232463, - 1.9101196785479897, - 13.729815346038968, - 0.500580248113559, - 162.8905705721313, - 1.0620950941217607e-16, - 4.923792365802512, - 0.17176252287331648, - 3.542150305394275, - 0.225018656860711, + -0.804233006067384, + 7.461381922324633, + 1.9101196785479904, + 13.729815346038974, + 0.5005802481135582, + 162.89057057213137, + -4.3663909425005725e-16, + 4.923792365802514, + 0.17176252287331545, + 3.5421503053942778, + 0.22501865686071407, 8.827031962245036, - 0.8042330060673835, - 4.923792365802512, - -0.17176252287331648, - 156.4339752204301, - 2.1241901882435215e-16, - 1.9840661421328467, - -0.2191886330590432, - 7.46138192232463, - -1.9101196785479897, - 3.542150305394275, - -0.225018656860711, - 1.9840661421328467, - 0.2191886330590432, + 0.804233006067384, + 4.923792365802514, + -0.17176252287331545, + 156.43397522043009, + 4.867935848058069e-17, + 1.9840661421328458, + -0.21918863305904548, + 7.461381922324633, + -1.9101196785479904, + 3.5421503053942778, + -0.22501865686071407, + 1.9840661421328458, + 0.21918863305904548, 157.22851158886652, - 5.428486036622332e-16 + -1.6521479241894055e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.83028962866354, - 2.4782218862841085e-16, - 12.934539986143763, - 1.0711899909290257, - 9.417653437584077, + 183.8302896286635, + -3.304295848378811e-16, + 12.934539986143761, + 1.0711899909290281, + 9.417653437584073, 0.3277684199454836, - 7.350678292217662, - 0.9332294429671746, - 12.934539986143763, - -1.0711899909290257, + 7.350678292217667, + 0.9332294429671747, + 12.934539986143761, + -1.0711899909290281, 163.8457272165117, - 3.5698196219092506e-16, + 3.0682747163517545e-16, 5.418545801814322, - 0.6781814233678326, - 3.7099578474168764, - -1.4805475922218605, - 9.417653437584077, + 0.6781814233678316, + 3.7099578474168786, + -1.480547592221859, + 9.417653437584073, -0.3277684199454836, 5.418545801814322, - -0.6781814233678326, - 159.70714706680303, - -9.440845281082317e-17, - 2.4681894626034384, - -0.08127924327851938, - 7.350678292217662, - -0.9332294429671746, - 3.7099578474168764, - 1.4805475922218605, - 2.4681894626034384, - 0.08127924327851938, + -0.6781814233678316, + 159.70714706680297, + -1.475132075169112e-16, + 2.468189462603434, + -0.0812792432785193, + 7.350678292217667, + -0.9332294429671747, + 3.7099578474168786, + 1.480547592221859, + 2.468189462603434, + 0.0812792432785193, 156.60497267199406, - 3.304295848378811e-16 + 3.0682747163517545e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json index b04878a92..01584c894 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.5622076131833 + "Etot": -465.56220761318366 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.5622076426808, - "delta_E": 1.5764603201478553e-07 + "Etot": -465.56220764268164, + "delta_E": 1.576463220375543e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.56220765352754, - "delta_E": 2.9497345566813703e-08 + "Etot": -465.56220765352833, + "delta_E": 2.949792561234851e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.56220765546277, - "delta_E": 1.0846851487103447e-08 + "Etot": -465.562207655462, + "delta_E": 1.0846754812847737e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.3053752370743439 + "Etot": -0.30537526491893674 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -16.828924478754892, - 8.604886948201644e-16, - -4.083300728496802, - -6.7474156331286e-08, - -3.6302132059060854, - -1.3764194249201043e-07, - -3.7521664673823385, - -1.7035430236410614e-07, + -16.82892510071072, + 5.104728691864869e-16, + -4.083300477526787, + -7.150136445023743e-08, + -3.6302135822736368, + -1.4056088689060485e-07, + -3.7521668516204967, + -1.72300959123044e-07, 0.0, 0.0, 0.0, 0.0, - -4.083300728496802, - 6.7474156331286e-08, - -15.526184876417163, - 5.142794216664397e-16, - -3.347608203988625, - 8.50661000870973e-09, - -3.4950816346667537, - -1.9226504542546988e-07, + -4.083300477526787, + 7.150136445023743e-08, + -15.52618403549022, + 1.0972450069595142e-16, + -3.3476078834029277, + 7.99124219485835e-09, + -3.495081347108397, + -1.9179760723454804e-07, 0.0, 0.0, 0.0, 0.0, - -3.6302132059060854, - 1.3764194249201043e-07, - -3.347608203988625, - -8.50661000870973e-09, - -10.806587644571067, - 5.289287553662421e-16, - -3.774798519113832, - -3.075744879125778e-08, + -3.6302135822736368, + 1.4056088689060485e-07, + -3.3476078834029277, + -7.99124219485835e-09, + -10.806587903059807, + 8.038526693919257e-16, + -3.7747986480123292, + -3.011326160214481e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521664673823385, - 1.7035430236410614e-07, - -3.4950816346667537, - 1.9226504542546988e-07, - -3.774798519113832, - 3.075744879125778e-08, - -10.98959112160525, - 5.676296115554448e-16, + -3.7521668516204967, + 1.72300959123044e-07, + -3.495081347108397, + 1.9179760723454804e-07, + -3.7747986480123292, + 3.011326160214481e-08, + -10.989591157166807, + 1.9852345744714e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.1422681315498563, - -2.101815611095067e-17, - -1.4593236396507845, - 4.3816564449814546e-07, + -0.1422681395329499, + 1.4614805309248789e-16, + -1.4593236379817762, + 4.381669014814016e-07, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.4593236396507845, - -4.3816564449814546e-07, - -0.010419486987277515, - 5.370683395015352e-16 + -1.4593236379817762, + -4.381669014814016e-07, + -0.010419492926550969, + -1.1763962215673596e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -16.82892447875489, - 1.2009925228289666e-16, - -4.083300728496802, - -6.747415697729747e-08, - -3.6302132059060854, - -1.37641942893733e-07, - -3.7521664673823385, - -1.7035430199506545e-07, + -16.82892510071073, + 3.507991519176735e-16, + -4.083300477526787, + -7.150136534505461e-08, + -3.63021358227364, + -1.4056088748837453e-07, + -3.7521668516204967, + -1.7230096092889888e-07, 0.0, 0.0, 0.0, 0.0, - -4.083300728496802, - 6.747415697729747e-08, - -15.52618487641716, - 6.624705302070767e-16, - -3.347608203988625, - 8.506609916757926e-09, - -3.4950816346667537, - -1.9226504556808553e-07, + -4.083300477526787, + 7.150136534505461e-08, + -15.526184035490214, + -3.927302076947733e-16, + -3.347607883402925, + 7.991242249096913e-09, + -3.495081347108397, + -1.9179760816086272e-07, 0.0, 0.0, 0.0, 0.0, - -3.6302132059060854, - 1.37641942893733e-07, - -3.347608203988625, - -8.506609916757926e-09, - -10.80658764457106, - 7.996999439116362e-16, - -3.774798519113832, - -3.075744851276842e-08, + -3.63021358227364, + 1.4056088748837453e-07, + -3.347607883402925, + -7.991242249096913e-09, + -10.806587903059807, + 1.6678992177433956e-15, + -3.7747986480123266, + -3.0113261963352475e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521664673823385, - 1.7035430199506545e-07, - -3.4950816346667537, - 1.9226504556808553e-07, - -3.774798519113832, - 3.075744851276842e-08, - -10.989591121605244, - 1.7199872756614083e-15, + -3.7521668516204967, + 1.7230096092889888e-07, + -3.495081347108397, + 1.9179760816086272e-07, + -3.7747986480123266, + 3.0113261963352475e-08, + -10.9895911571668, + -1.8044987077804644e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.14226813154982101, - -9.092637491628297e-18, - -1.4593236396507798, - 4.381656445532452e-07, + -0.14226813953292497, + 7.754900950212235e-17, + -1.4593236379817747, + 4.3816690145173193e-07, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4593236396507798, - -4.381656445532452e-07, - -0.010419486987281875, - 5.474406095010888e-16 + -1.4593236379817747, + -4.3816690145173193e-07, + -0.010419492926523874, + 1.7858677824682854e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-pw2wan.json index a23c7203d..91ef67c6e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-w2kcp.json index afbc61f22..933d0f8bf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json index ae3f04dea..6a00643d3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann.json @@ -150,9 +150,9 @@ ] ], "spreads": [ - 0.45217947, - 0.50927286, - 0.50456693, + 0.45217945, + 0.50927288, + 0.50456692, 0.50066337 ] }, @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann_preproc.json index 7bc6a8a37..f4a4af16b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-pw2wan.json index 0c86ed11c..30f97ff91 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-w2kcp.json index f53b89225..08089e3b6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann.json index 8035cd6f4..5b9988082 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann_preproc.json index f79b9b1a2..615895df4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json index ce99ae003..ac0beaef9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json index 1887de4b7..e7789ede9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json index b3deafbaa..bbc53a6fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_2-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17130102653555504, - 0.03783476610926074, - 0.02934923854436039, - 0.0014466873206407378, - 0.0006465500046246934, - 0.0013574259182070167, - 0.0002027726348944678, - 0.18460031173315966, - 0.01387352611533993, - 0.00994969441529625, - 0.0008905020070109616, - -0.00012603165925942334, - -0.00048034341135191135, - -0.00029106609537420016, - 0.12052096787212492, - 0.007656770235990971, - 0.009626760162279566, - 8.942970866182844e-05, - -0.0006295846272682165, - -0.0008379331923496769, - -0.00025235951404259827, - 0.09111909125251286, - 0.002916859246589861, - 0.004771967031592744, - -8.781269640451152e-05, - -0.0004297532996173513, - -0.00048665123489279093, - -0.0001240508821925693, - 0.06381183786170216, - 0.0029718638806755086, - 0.004342773188123834, - -0.00012857780784119135, - -0.00027597536920310984, - -0.00026095801375108126, - -5.7491447702981305e-05, 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-465.5624543026813 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.330523844045166 + "Etot": 6.330523844060949 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -23.14424238860342, - 1.6272614291369186e-16, - -3.360055861358469, - -2.8575589962190566e-07, - -3.7292299869427623, - -2.2836413130530711e-07, - -3.832804124019789, - -6.99476686229403e-08, + -23.144242117468618, + 9.069790737613588e-16, + -3.3600559073524563, + -2.8562994977092516e-07, + -3.7292310621622606, + -2.2840358731122383e-07, + -3.8328032734034854, + -6.983805734421586e-08, 0.0, 0.0, 0.0, 0.0, - -3.360055861358469, - 2.8575589962190566e-07, - -23.636182891167277, - -8.388461465619178e-17, - -3.7686680536554986, - -1.4916617638102327e-07, - -3.8572963858249887, - 2.496719341887691e-07, + -3.3600559073524563, + 2.8562994977092516e-07, + -23.636183251133527, + 8.069020394768185e-17, + -3.7686685322257256, + -1.4930896107298655e-07, + -3.857295613115441, + 2.496863327812115e-07, 0.0, 0.0, 0.0, 0.0, - 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json index 1538b196a..575352ed6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.5624543026816 + "Etot": -465.5624543026813 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.6033121860685275 + "Etot": 5.603311616959306 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.92180287548094, - 2.100956171543368e-16, - -3.3600558613584663, - -2.8575589862290796e-07, - -3.7292299869427543, - -2.283641314920879e-07, - -3.832804124019791, - -6.99476684508267e-08, + -22.92180351549981, + 9.561334170721587e-16, + -3.3600559073524563, + 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+ -15.077597467068925, + 7.010717346250423e-17, + -3.032122201692961, + 1.4766952336231383e-07, 0.0, 0.0, 0.0, 0.0, - -3.8328041240197943, - 6.994766782158592e-08, - -3.857296385824991, - -2.496719352039739e-07, - -3.0321222214107815, - -1.475766385339399e-07, - -15.111611048782688, - 7.730781721465479e-16, + -3.832803273403477, + 6.983805786305818e-08, + -3.857295613115443, + -2.49686332031824e-07, + -3.032122201692961, + -1.4766952336231383e-07, + -15.111604302483151, + -4.495436638079109e-16, 0.0, 0.0, 0.0, @@ -434,10 +434,10 @@ 0.0, 0.0, 0.0, - 0.5829312804134438, - 7.09408517736632e-17, - -1.6096940553432397, - 1.8129140798429707e-05, + 0.5829313396178168, + 2.1444021266929057e-17, + -1.6096940367251953, + 1.8129135754287537e-05, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -1.6096940553432397, - -1.8129140798429707e-05, - 2.2187248126209442, - 9.746860457699051e-17 + -1.6096940367251953, + -1.8129135754287537e-05, + 2.218724468862004, + -1.0661043489622927e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -17.535403091560262, - 2.3614659568347567e-16, - -3.3600558613584606, - -2.85755899007468e-07, - -3.729229986942757, - -2.2836413128323757e-07, - -3.8328041240197943, - -6.994766828728071e-08, + -17.535402854494045, + 1.1038927068979506e-15, + -3.360055907352459, + -2.856299487607915e-07, + -3.7292310621622637, + -2.2840358802587289e-07, + -3.83280327340348, + -6.983805879622815e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600558613584606, - 2.85755899007468e-07, - -17.948478875489986, - -5.83312979391969e-16, - -3.7686680536555066, - -1.4916617685032058e-07, - -3.8572963858249936, - 2.4967193579158264e-07, + -3.360055907352459, + 2.856299487607915e-07, + -17.94847919272623, + 7.307684013739074e-18, + -3.768668532225732, + -1.493089614262318e-07, + -3.8572956131154355, + 2.496863323229179e-07, 0.0, 0.0, 0.0, 0.0, - -3.729229986942757, - 2.2836413128323757e-07, - -3.7686680536555066, - 1.4916617685032058e-07, - -10.243501210689956, - 1.5748560994268292e-16, - -3.032122221410787, - 1.475766390085758e-07, + -3.7292310621622637, + 2.2840358802587289e-07, + -3.768668532225732, + 1.493089614262318e-07, + -10.243502132378437, + 1.3712128739678829e-16, + -3.032122201692961, + 1.4766952415296157e-07, 0.0, 0.0, 0.0, 0.0, - -3.8328041240197943, - 6.994766828728071e-08, - -3.8572963858249936, - -2.4967193579158264e-07, - -3.032122221410787, - -1.475766390085758e-07, - -10.293550016151448, - 7.3356805961734e-16, + -3.83280327340348, + 6.983805879622815e-08, + -3.8572956131154355, + -2.496863323229179e-07, + -3.032122201692961, + -1.4766952415296157e-07, + -10.29354901429374, + -2.2864117248394006e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.2001056530322874, - 3.4389376642046716e-17, - -1.54446221488431, - 1.5733543891854494e-05, + -0.20010565303259525, + 3.7916584538581464e-17, + -1.5444622148846041, + 1.5733539197942568e-05, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.54446221488431, - -1.5733543891854494e-05, - 1.0143872513437837, - 1.2569332001547782e-16 + -1.5444622148846041, + -1.5733539197942568e-05, + 1.0143872513451593, + -5.121276096661028e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -17.535403091560266, - 4.109025964305774e-16, - -3.3600558613584606, - -2.85755899136946e-07, - -3.7292299869427543, - -2.283641311806525e-07, - -3.8328041240197943, - -6.994766752677196e-08, + -17.53540285449405, + 7.460757383808452e-16, + -3.360055907352459, + -2.8562994920897443e-07, + -3.7292310621622637, + -2.2840358817242226e-07, + -3.832803273403483, + -6.98380580927885e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600558613584606, - 2.85755899136946e-07, - -17.948478875489982, - -3.9657328621499376e-16, - -3.7686680536555044, - -1.491661763065789e-07, - -3.8572963858249936, - 2.496719351888396e-07, + -3.360055907352459, + 2.8562994920897443e-07, + -17.94847919272623, + -1.0080461207355385e-17, + -3.7686685322257287, + -1.493089612729843e-07, + -3.8572956131154377, + 2.4968633189400403e-07, 0.0, 0.0, 0.0, 0.0, - -3.7292299869427543, - 2.283641311806525e-07, - -3.7686680536555044, - 1.491661763065789e-07, - -10.24350121068995, - 4.4377400125865394e-17, - -3.032122221410784, - 1.4757663873242882e-07, + -3.7292310621622637, + 2.2840358817242226e-07, + -3.7686685322257287, + 1.493089612729843e-07, + -10.243502132378433, + 3.0045281946317077e-17, + -3.032122201692961, + 1.476695236396669e-07, 0.0, 0.0, 0.0, 0.0, - -3.8328041240197943, - 6.994766752677196e-08, - -3.8572963858249936, - -2.496719351888396e-07, - -3.032122221410784, - -1.4757663873242882e-07, - -10.293550016151448, - 6.407115836830872e-16, + -3.832803273403483, + 6.98380580927885e-08, + -3.8572956131154377, + -2.4968633189400403e-07, + -3.032122201692961, + -1.476695236396669e-07, + -10.293549014293742, + -5.5867577414227e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.2001056530323259, - 7.968270197547408e-17, - -1.5444622148843548, - 1.5733543891871753e-05, + -0.20010565303241357, + 2.965786169976844e-17, + -1.5444622148845435, + 1.5733539198008765e-05, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.5444622148843548, - -1.5733543891871753e-05, - 1.0143872513437417, - 1.0784427480144515e-16 + -1.5444622148845435, + -1.5733539198008765e-05, + 1.0143872513452867, + -8.930761464025243e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5762047545302561, - 0.581977944875308, - 0.5271723744976468, - 0.5253301019281528, - 0.4888555033770966, - 0.519889798862037 + 0.5762048518554793, + 0.5819770400423177, + 0.5271716110263875, + 0.5253294891144056, + 0.48885554033847434, + 0.5198896504649534 ], [ - 0.5762047545302561, - 0.581977944875308, - 0.5271723744976468, - 0.5253301019281528, - 0.4888555033770966, - 0.519889798862037 + 0.5762048518554793, + 0.5819770400423177, + 0.5271716110263875, + 0.5253294891144056, + 0.48885554033847434, + 0.5198896504649534 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json index 81afb57ce..1a7a99e01 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79547919331364, - 3.776338112432928e-16, - 13.72858101662089, - -0.5357393181135153, + 183.79547919331358, + 1.0325924526183787e-16, + 13.728581016620899, + -0.5357393181135136, 8.824795558442053, - -0.7613909091261897, + -0.7613909091261908, 7.480085081242426, - 1.9048613321683325, - 13.72858101662089, - 0.5357393181135153, - 162.8888980207672, - -4.661417357534395e-16, + 1.9048613321683316, + 13.728581016620899, + 0.5357393181135136, + 162.88889802076724, + -4.720422640541159e-17, 4.902471056595546, - 0.09274539761904577, - 3.5320767733657705, - 0.2025444008942914, + 0.09274539761904488, + 3.532076773365773, + 0.20254440089429127, 8.824795558442053, - 0.7613909091261897, + 0.7613909091261908, 4.902471056595546, - -0.09274539761904577, - 156.4350044928892, - -9.440845281082317e-17, - 1.8995010996907, - -0.17247230850451853, + -0.09274539761904488, + 156.43500449288925, + -1.4751320751691122e-17, + 1.8995010996907005, + -0.1724723085045194, 7.480085081242426, - -1.9048613321683325, - 3.5320767733657705, - -0.2025444008942914, - 1.8995010996907, - 0.17247230850451853, - 157.12983971107042, - -4.956443772568216e-16 + -1.9048613321683316, + 3.532076773365773, + -0.20254440089429127, + 1.8995010996907005, + 0.1724723085045194, + 157.1298397110704, + -8.260739620947026e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.81290213036252, - 3.1272799993585187e-16, - 12.944350933109122, - 1.0992962376296862, - 9.38880450539845, + 183.81290213036246, + 4.6024120745276295e-16, + 12.944350933109126, + 1.0992962376296884, + 9.388804505398443, 0.27685643987865016, - 7.360432773230437, - 0.9228855478740446, - 12.944350933109122, - -1.0992962376296862, + 7.36043277323044, + 0.9228855478740465, + 12.944350933109126, + -1.0992962376296884, 163.79503452959554, - 2.5962324522976375e-16, + 0.0, 5.451512864093453, - 0.7629101678597219, - 3.741627924078592, + 0.7629101678597197, + 3.7416279240785943, -1.4775370036478335, - 9.38880450539845, + 9.388804505398443, -0.27685643987865016, 5.451512864093453, - -0.7629101678597219, - 159.64923386276163, - 4.012359244459985e-16, - 2.4647814137596282, - -0.06896951836132424, - 7.360432773230437, - -0.9228855478740446, - 3.741627924078592, + -0.7629101678597197, + 159.64923386276158, + 2.7142430183111665e-16, + 2.4647814137596296, + -0.06896951836132278, + 7.36043277323044, + -0.9228855478740465, + 3.7416279240785943, 1.4775370036478335, - 2.4647814137596282, - 0.06896951836132424, + 2.4647814137596296, + 0.06896951836132278, 156.54116405423116, - 5.900528300676448e-16 + 3.776338112432928e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json index 5e2d04f75..dfa339bd3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-dft_init.json @@ -272,7 +272,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.5624543026816 + "Etot": -465.5624543026813 }, { "iteration": 2, @@ -282,33 +282,33 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -465.5624545775367, - "delta_E": 2.4455831470318726e-07 + "Etot": -465.5624545775364, + "delta_E": 2.4455850805169977e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.5624545891614, - "delta_E": 3.0296744987017385e-08 + "Etot": -465.56245458916226, + "delta_E": 3.029655163850487e-08 }, { "iteration": 5, "eff iteration": 5, "Etot": -465.56245459197913, - "delta_E": 1.1624789222546383e-08 + "delta_E": 1.162575596510322e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.5624545926861, - "delta_E": 2.8176678559992506e-09 + "Etot": -465.5624545926855, + "delta_E": 2.8168944619538355e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.6281622011252923 + "Etot": 1.628162217575118 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -17.534740356776602, - 5.012347690325695e-16, - -3.3600333018644104, - -2.8575846381212923e-07, - -3.729212696962216, - -2.2838704172610762e-07, - -3.8327848053451996, - -6.992829966760724e-08, + -17.534740114623954, + 1.7044960817273923e-16, + -3.3600333474785242, + -2.8563256664734095e-07, + -3.7292137719799525, + -2.2842656748537977e-07, + -3.8327839545945506, + -6.981876240546737e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600333018644104, - 2.8575846381212923e-07, - -17.947723165203612, - 9.01737557440244e-16, - -3.7686235136605024, - -1.4912103151083708e-07, - -3.8572483810186937, - 2.496201400320089e-07, + -3.3600333474785242, + 2.8563256664734095e-07, + -17.947723477837915, + 1.2278860087182832e-16, + -3.768623992219834, + -1.4926385467029156e-07, + -3.8572476083805247, + 2.4963449799179776e-07, 0.0, 0.0, 0.0, 0.0, - -3.729212696962216, - 2.2838704172610762e-07, - -3.7686235136605024, - 1.4912103151083708e-07, - -10.242619040590418, - 2.6508066668791423e-16, - -3.032062210559587, - 1.4760232626738841e-07, + -3.7292137719799525, + 2.2842656748537977e-07, + -3.768623992219834, + 1.4926385467029156e-07, + -10.242619958274824, + 4.0482219524788666e-16, + -3.0320621912178307, + 1.476952107869089e-07, 0.0, 0.0, 0.0, 0.0, - -3.8327848053451996, - 6.992829966760724e-08, - -3.8572483810186937, - -2.496201400320089e-07, - -3.032062210559587, - -1.4760232626738841e-07, - -10.292657707014257, - 4.46699359500161e-16, + -3.8327839545945506, + 6.981876240546737e-08, + -3.8572476083805247, + -2.4963449799179776e-07, + -3.0320621912178307, + -1.476952107869089e-07, + -10.29265670131811, + 2.620443505405061e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.20030107148162193, - 4.666725816222869e-17, - -1.5444956863168127, - 1.573592694358235e-05, + -0.2003010664372673, + 8.965478927903736e-17, + -1.544495686047225, + 1.573592223527327e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5444956863168127, - -1.573592694358235e-05, - 1.0143821720442066, - -2.3710992146108765e-17 + -1.544495686047225, + -1.573592223527327e-05, + 1.0143821752248594, + 1.7233043195536422e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -17.53474035677661, - 3.588308742227631e-16, - -3.3600333018644104, - -2.8575846288968346e-07, - -3.729212696962216, - -2.2838704212917023e-07, - -3.8327848053451996, - -6.992829995063179e-08, + -17.534740114623958, + 3.9571670527189975e-16, + -3.3600333474785216, + -2.8563256708797866e-07, + -3.7292137719799494, + -2.2842656780617756e-07, + -3.8327839545945506, + -6.981876303990905e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600333018644104, - 2.8575846288968346e-07, - -17.947723165203612, - 9.068792700561998e-16, - -3.7686235136605024, - -1.491210317279487e-07, - -3.8572483810186937, - 2.496201424819234e-07, + -3.3600333474785216, + 2.8563256708797866e-07, + -17.947723477837908, + -5.072493673523149e-16, + -3.768623992219834, + -1.492638548044383e-07, + -3.8572476083805216, + 2.4963449790038416e-07, 0.0, 0.0, 0.0, 0.0, - -3.729212696962216, - 2.2838704212917023e-07, - -3.7686235136605024, - 1.491210317279487e-07, - -10.242619040590414, - -1.4384113343941045e-17, - -3.032062210559587, - 1.4760232698181393e-07, + -3.7292137719799494, + 2.2842656780617756e-07, + -3.768623992219834, + 1.492638548044383e-07, + -10.242619958274823, + 2.82283278081607e-16, + -3.032062191217828, + 1.4769521131090053e-07, 0.0, 0.0, 0.0, 0.0, - -3.8327848053451996, - 6.992829995063179e-08, - -3.8572483810186937, - -2.496201424819234e-07, - -3.032062210559587, - -1.4760232698181393e-07, - -10.292657707014257, - 1.1467131838540096e-15, + -3.8327839545945506, + 6.981876303990905e-08, + -3.8572476083805216, + -2.4963449790038416e-07, + -3.032062191217828, + -1.4769521131090053e-07, + -10.292656701318114, + 2.185053645624179e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.20030107148160195, - 4.630459751777184e-17, - -1.5444956863168229, - 1.5735926943508506e-05, + -0.2003010664373478, + 6.952496267368093e-17, + -1.5444956860471863, + 1.573592223525276e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5444956863168229, - -1.5735926943508506e-05, - 1.0143821720441604, - 1.217316120517352e-16 + -1.5444956860471863, + -1.573592223525276e-05, + 1.0143821752249083, + 4.594085645431461e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-pw2wan.json index b5bb4de84..d7c4e9c01 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-w2kcp.json index 72d90a5fc..2f085635d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json index 5c6660405..5a263d108 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann.json @@ -151,9 +151,9 @@ ], "spreads": [ 0.42637456, - 0.41692592, - 0.51075933, - 0.51151677 + 0.41692591, + 0.5107593, + 0.5115168 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann_preproc.json index f66c0e1b2..b872bed71 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-pw2wan.json index 719de5bd0..83d6ab012 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-w2kcp.json index 609012c2c..696fde00a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann.json index ddfb16dc9..cbb3aba80 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann_preproc.json index 0062d3291..922c5893b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json index 4f8d51eac..cc394201d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json index e97d50f54..9048347b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json index 2dbb5de97..c18de086f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_20-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.24732823564968795, - 0.029970831690675315, - 0.005640373539399373, - 0.00566863157485419, - 0.0013261973094014843, - 0.00022040215329073408, - 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-3.631049104989378e-17 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json index 303162a6d..9e94f0235 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.91219625976714, + "energy": -447.9121958924135, "odd_energy": 0.0, "homo_energy": 1.578, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.4057 ] ], - "lambda_ii": -19.60349549348279, + "lambda_ii": -19.60349598430649, 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- -24.61022958025303, - -7.157491592188543e-16, - -3.9252360912804005, - 2.2363759773760463e-07, - -4.018447867743379, - 1.354143222741424e-07, - -4.0159148151203805, - 5.209729619911377e-07, - -3.9252360912804005, - -2.2363759773760463e-07, - -22.87709606697158, - 3.847230255316656e-16, - -3.801123642241208, - 1.1853481947144299e-07, - -3.828638025421429, - 1.1816484305671445e-07, - -4.018447867743379, - -1.354143222741424e-07, - -3.801123642241208, - -1.1853481947144299e-07, - -16.96469457845279, - 3.3371892948799305e-15, - -3.5126458124761832, - 2.3926738796833416e-08, - -4.0159148151203805, - -5.209729619911377e-07, - -3.828638025421429, - -1.1816484305671445e-07, - -3.5126458124761832, - -2.3926738796833416e-08, - -16.87418626614062, - 7.990329202312838e-16 + -24.61023010178224, + 2.8901841880570314e-16, + -3.9252357975079306, + 2.2357092370163354e-07, + -4.018446629784774, + 1.3541899255834448e-07, + -4.015916202180871, + 5.209587106832617e-07, + -3.9252357975079306, + -2.2357092370163354e-07, + -22.877095073760046, + 1.093087340813171e-15, + -3.8011226579812654, + 1.1858311010486191e-07, + -3.8286392438395613, + 1.1819205671342259e-07, + -4.018446629784774, + -1.3541899255834448e-07, + -3.8011226579812654, + -1.1858311010486191e-07, + -16.96469322389699, + 1.4654543120082324e-15, + -3.5126460568684377, + 2.3919109985361884e-08, + -4.015916202180871, + -5.209587106832617e-07, + -3.8286392438395613, + -1.1819205671342259e-07, + -3.5126460568684377, + -2.3919109985361884e-08, + -16.87418817537164, + 9.272272231288024e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json index f469e2dda..1345a1b07 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -444.9875820455444, + "energy": -444.9875750331707, "odd_energy": 0.0, - "homo_energy": 1.859, + "homo_energy": 1.8591, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -25.2132, + -25.2056, NaN, - -12.9324, - 1.859 + -12.9236, + 1.8591 ], [ - -34.3372, - -19.4704, - -15.4314, - -13.7384 + -34.3264, + -19.4638, + -15.4231, + -13.729 ] ], - "lambda_ii": -22.74267890433569, + "lambda_ii": -22.733895906459576, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.11685441697887 + "Etot": -442.1168556606811 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.60238041858037 + "Etot": -444.60238146732127 }, { "iteration": 3, "eff iteration": 3, - "Etot": -444.907786717842, - "delta_E": 2.4855260016015666 + "Etot": -444.90778773881175, + "delta_E": 2.4855258066401373 }, { "iteration": 4, "eff iteration": 4, - "Etot": -444.96789021664074, - "delta_E": 0.3054062992614418 + "Etot": -444.9678912311075, + "delta_E": 0.30540627149040145 }, { "iteration": 5, "eff iteration": 5, - "Etot": -444.98124342753556, - "delta_E": 0.060103498798858505 + "Etot": -444.98124443872365, + "delta_E": 0.060103492295871114 }, { "iteration": 6, "eff iteration": 6, - "Etot": -444.98554003134865, - "delta_E": 0.013353210894813635 + "Etot": -444.9855406339708, + "delta_E": 0.013353207616009501 }, { "iteration": 7, "eff iteration": 7, - "Etot": -444.98696165774, - "delta_E": 0.0042966038129846834 + "Etot": -444.9869610757217, + "delta_E": 0.004296195247181897 }, { "iteration": 8, "eff iteration": 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1.4542334055640406e-05 }, { "iteration": 14, "eff iteration": 14, - "Etot": -444.9876022385055, - "delta_E": 7.979826589867694e-07 + "Etot": -444.98760802327024, + "delta_E": 3.022829961399691e-06 }, { "iteration": 15, "eff iteration": 15, - "Etot": -444.98760340566537, - "delta_E": 1.7568197751857415e-06 + "Etot": -444.987608430679, + "delta_E": 1.4569397143449318e-06 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -19.811427957733354, - 6.928971719246121e-16, - -3.743979787055306e-05, - 2.1034279005350058e-12, - -3.2574485664815844, - 1.8064620451758278e-07, - -3.256052394890621, - 3.7952634230333746e-07, - -3.743979787055306e-05, - -2.1034279005350058e-12, - -0.0002274267890433569, - 5.482029565943978e-21, - -4.362280248925981, - 1.943197732601925e-07, - -4.398936015149104, - 9.429193068516238e-08, - -3.2574485664815844, - -1.8064620451758278e-07, - -4.362280248925981, - -1.943197732601925e-07, - -16.38921986000774, - 1.8224847129843408e-15, - -3.4157151264209373, - 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@@ -374,38 +374,38 @@ ], "complex128", [ - -20.36253804049418, - -1.584673056568923e-16, - -3.898472904176322, - 2.0370783019881836e-07, - -3.1474101045613776, - 1.514936569516586e-07, - -3.144547320035533, - 3.812580993319439e-07, - -3.898472904176322, - -2.0370783019881836e-07, - -28.58693146572193, - 4.365663235286365e-16, - -4.526362511783015, - 1.3910308329093306e-07, - -4.572064973390965, - 1.2653049309201565e-07, - -3.1474101045613776, - -1.514936569516586e-07, - -4.526362511783015, - -1.3910308329093306e-07, - -17.052813480008478, - 8.340454735492511e-16, - -3.2744671866021555, - 3.2165962281169773e-09, - -3.144547320035533, - -3.812580993319439e-07, - -4.572064973390965, - -1.2653049309201565e-07, - -3.2744671866021555, - -3.2165962281169773e-09, - -16.9750645488791, - 6.603955573809584e-16 + -20.35564268965718, + -6.296270080672648e-16, + -3.8976941590548284, + 2.042235532766034e-07, + -3.14787364468052, + 1.5161941434521987e-07, + -3.1450115183384475, + 3.8150711279903867e-07, + -3.8976941590548284, + -2.042235532766034e-07, + -28.576522332720064, + 6.895115889520424e-16, + -4.525259100469844, + 1.3892347150660031e-07, + -4.5710139024284695, + 1.2634806511911733e-07, + -3.14787364468052, + -1.5161941434521987e-07, + -4.525259100469844, + -1.3892347150660031e-07, + -17.04394981017404, + 2.1654377045602376e-15, + -3.2749906622520326, + 3.2094332334826366e-09, + -3.1450115183384475, + -3.8150711279903867e-07, + -4.5710139024284695, + -1.2634806511911733e-07, + -3.2749906622520326, + -3.2094332334826366e-09, + -16.96613650780806, + 2.8744900891838744e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json index 63d53b4a0..35af8f115 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.365112514741, + "energy": -451.36510788064237, "odd_energy": 0.0, "homo_energy": 1.0838, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -26.9264, - -17.6278, + -26.927, + -17.6282, NaN, 1.0838 ], [ - -32.3406, - -18.7964, - -17.3173, - -14.3839 + -32.3407, + -18.7967, + -17.3175, + -14.384 ] ], - "lambda_ii": -16.2107180944636, + "lambda_ii": -16.211883014488393, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.82726466850414 + "Etot": -447.82726649670946 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.8371303178068 + "Etot": -450.8371318512866 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.2603689442087, - "delta_E": 3.0098656493023093 + "Etot": -451.26037043931456, + "delta_E": 3.0098653545774434 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.33979653031423, - "delta_E": 0.4232386264020276 + "Etot": -451.3397980198376, + "delta_E": 0.4232385880279626 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.3561819348841, - "delta_E": 0.07942758610542987 + "Etot": -451.356183422442, + "delta_E": 0.07942758052287842 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.36191511799615, - "delta_E": 0.01638540456993933 + "Etot": -451.3619166041059, + "delta_E": 0.01638540260455196 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.3641034562967, - "delta_E": 0.005733183112089681 + "Etot": -451.36410501167273, + "delta_E": 0.005733181663812482 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.36460672046064, - "delta_E": 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- "Etot": -451.3651094262522, - "delta_E": 1.2032490564116717e-05 + "Etot": -451.36510670471023, + "delta_E": 4.1120609269606335e-06 }, { "iteration": 15, - "eff iteration": 15, - "Etot": -451.36511142010323, - "delta_E": 1.5651226534646922e-06 + "eff iteration": 18, + "Etot": -451.3651073969894, + "delta_E": 1.8376722255054793e-06 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -19.762220890428054, - 7.073296565275488e-16, - -3.284543115828801, - 1.9983956971642123e-07, - -3.756960211235576e-05, - 2.022811230130829e-12, - -3.177222276318609, - 4.2106853617287544e-07, - -3.284543115828801, - -1.9983956971642123e-07, - -22.40038045836866, - 1.210359755562157e-15, - -4.32512895672173e-05, - 1.7680316991271985e-12, - -3.6765026810847234, - 1.0467398891205294e-07, - -3.756960211235576e-05, - -2.022811230130829e-12, - -4.32512895672173e-05, - -1.7680316991271985e-12, - -0.00016210718094463591, - 1.3076728809385076e-20, - -4.20304235794201, - -5.5541575652270726e-08, - 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-3.128891441563128, + -2.0852028006914502e-07, + -23.118335044660103, + 1.9234166006670108e-16, + -4.480323385153506, + 2.0753648588225554e-07, + -3.4526970768036094, + 9.35213092042847e-08, + -3.921554707950274, + -4.117242369911916e-07, + -4.480323385153506, + -2.0753648588225554e-07, + -22.181942049581664, + -3.054106821860261e-16, + -4.294557845347897, + -3.9734354687566075e-08, + -2.9671442198975964, + -4.158156746614402e-07, + -3.4526970768036094, + -9.35213092042847e-08, + -4.294557845347897, + 3.9734354687566075e-08, + -17.01696573016437, + 4.599317799528034e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json index e6e33aa4f..539577c3a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.48405622468835, + "energy": -451.48405260829537, "odd_energy": 0.0, - "homo_energy": -13.9763, + "homo_energy": -13.9765, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -26.8424, - -17.6369, - -13.9763, - -16.0763 + -26.8425, + -17.637, + -13.9765, + -16.0765 ], [ - -32.3833, - -18.7861, - -17.27, - -14.4206 + -32.3835, + -18.7863, + -17.2702, + -14.4208 ] ], - "lambda_ii": -16.076331633363672, + "lambda_ii": -16.076475063716337, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.96204103375493 + "Etot": -447.9620384620483 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.95871094914463 + "Etot": -450.95870876115316 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.37967725951864, - "delta_E": 2.9966699153897065 + "Etot": -451.3796751165413, + "delta_E": 2.9966702991047773 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.45878614415284, - "delta_E": 0.4209663103739976 + "Etot": -451.4587815574252, + "delta_E": 0.4209663553881301 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.4751311036458, - "delta_E": 0.07910888463409771 + "Etot": -451.4751265391963, + "delta_E": 0.07910644088389425 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.48085131512113, - "delta_E": 0.016344959493009667 + "Etot": -451.48084807333896, + "delta_E": 0.016344981771011815 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.48303681318123, - "delta_E": 0.005720211475408319 + "Etot": -451.48303376884866, + "delta_E": 0.005721534142798906 }, { 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+ "delta_E": 1.8417217263947576e-05 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.4840551298206, - "delta_E": 5.092487627960318e-06 + "Etot": -451.4840518413434, + "delta_E": 6.1044010373603894e-06 }, { "iteration": 15, "eff iteration": 15, - "Etot": -451.4840557079414, - "delta_E": 1.7708584238983277e-06 + "Etot": -451.48405234380726, + "delta_E": 9.924645793169004e-07 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -19.787709192070476, - -1.9821962336638026e-16, - -3.28967298065706, - 1.684677535254402e-07, - -3.1836685575166332, - 1.4697842193673085e-07, - -3.756007518311878e-05, - 4.438522039987611e-12, - -3.28967298065706, - -1.684677535254402e-07, - -22.426716385480116, - 1.1535623988175613e-15, - -3.654369932022946, - 1.4160232080990373e-07, - -4.352531646015824e-05, - 9.287724190719828e-13, - -3.1836685575166332, - -1.4697842193673085e-07, - -3.654369932022946, - -1.4160232080990373e-07, - -16.241130319059504, - -4.589575796454093e-16, - 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5.114325080736752e-13, + -0.00016076475063716346, + 1.5950062058036798e-20 ] ] }, @@ -374,38 +374,38 @@ ], "complex128", [ - -20.539685749764715, - -9.42224181641973e-17, - -3.140852328113009, - 1.413361699169452e-07, - -2.9932143047117643, - 1.2736724542902618e-07, - -3.9216606798691056, - 3.1481571670764365e-07, - -3.140852328113009, - -1.413361699169452e-07, - -23.146242036481894, - 1.0044969443193296e-15, - -3.448869534389322, - 1.419871527181957e-07, - -4.51574422904569, - 9.752205696952072e-08, - -2.9932143047117643, - -1.2736724542902618e-07, - -3.448869534389322, - -1.419871527181957e-07, - -17.127175071423622, - -1.5395061402585387e-15, - -4.346810234319074, - -1.2443769524947214e-07, - -3.9216606798691056, - -3.1481571670764365e-07, - -4.51574422904569, - -9.752205696952072e-08, - -4.346810234319074, - 1.2443769524947214e-07, - -22.04689591942652, - -1.9858235153702463e-16 + -20.53985126096453, + 4.4123624333352935e-16, + -3.1408452606122337, + 1.4153868758716261e-07, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json index a613d519c..509e24c68 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -4.3016 ] ], - "lambda_ii": 0.666895228714874, + "lambda_ii": 0.6668952284237074, "orbital_data": { "charge": [ [ @@ -244,90 +244,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.78001960423063 + "Etot": -464.78001960423035 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.26650439257065 + "Etot": -465.2665043926795 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.3786876841554, - "delta_E": 0.4864847883401235 + "Etot": -465.37868768413335, + "delta_E": 0.48648478844935 }, { "iteration": 4, "eff iteration": 4, - "Etot": 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1.9274923731304214e-06 } ], "empty": [] @@ -342,56 +342,56 @@ ], "complex128", [ - -10.809148128538794, - 2.812258630024551e-17, - -3.1972546184279302, - 1.735287899004724e-07, - -3.2043675876435898, - 1.885991955438554e-07, - -3.2045468349140203, - 3.768272994507181e-07, - -0.11709253058916864, - -8.7501254293178e-09, - -3.1972546184279302, - -1.735287899004724e-07, - -14.310680475937579, - 1.9461258826182876e-16, - -3.9037284556887513, - 1.7843066254142466e-07, - -3.9210527242795536, - 8.10452843641574e-08, - -0.12681204903860266, - 1.0900247968536008e-08, - -3.2043675876435898, - -1.885991955438554e-07, - -3.9037284556887513, - -1.7843066254142466e-07, - -8.477104949960493, - 9.237405084360521e-16, - -3.9192061913740557, - -3.919270704019148e-08, - -0.07270971235552653, - -2.4060570964830796e-10, - -3.2045468349140203, - -3.768272994507181e-07, - -3.9210527242795536, - -8.10452843641574e-08, - -3.9192061913740557, - 3.919270704019148e-08, - -8.335904666332135, - 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-0.550460990810671, - 8.88114663369667, + 183.92018352649765, + 2.8322535843246945e-16, + 13.883757297296873, + -0.55046099081067, + 8.881146633696675, -0.7214940951447693, - 7.539318194434682, - 1.8722299127663835, - 6.207057113601293, - -1.110855784079047, - 13.883757297296865, - 0.550460990810671, - 162.72435029342887, - -1.71115320719617e-16, - 4.980788195866033, - 0.08249468059133838, - 3.62298041210601, - 0.21028412531867022, - 2.2192563181132954, - -0.4197325753718238, - 8.88114663369667, + 7.539318194434684, + 1.872229912766383, + 6.207057113601291, + -1.1108557840790478, + 13.883757297296873, + 0.55046099081067, + 162.72435029342893, + -5.900528300676449e-17, + 4.980788195866039, + 0.08249468059133708, + 3.622980412106015, + 0.21028412531867063, + 2.219256318113295, + -0.4197325753718279, + 8.881146633696675, 0.7214940951447693, - 4.980788195866033, - -0.08249468059133838, + 4.980788195866039, + -0.08249468059133708, 156.28661867589258, - 2.1241901882435215e-16, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_5-pz_print.json @@ -125,7 +125,7 @@ }, "results": { "energy": -462.8484052668224, - "odd_energy": 2.2298475204473123, + "odd_energy": 2.2298475231684507, "homo_energy": -11.2647, "lumo_energy": -1.8673, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8484052677399 + "Etot": -462.848405265735 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.950481047604633 + "Etot": -2.950481047605177 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.11423518121472, - 3.1650782998218894e-16, - -3.5899121353259114, - 2.0097295563730159e-07, - -3.6205871422510327, - 1.4944291137570746e-07, - -3.617743740881497, - 4.4606379169673346e-07, + -18.11423566092712, + -6.502406091615829e-18, + -3.589911880530377, + 2.011975064004107e-07, + -3.620586278009671, + 1.4960490386146368e-07, + -3.6177449493555747, + 4.4621349688428096e-07, 0.0, 0.0, 0.0, 0.0, - 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-3.9148171018383704, - -1.6821863601318013e-07, - -10.849690779496099, - 1.1189913092048902e-15, - -3.8432486223816382, - -3.30497385809023e-08, + -3.342893827113031, + -1.7773767894446196e-07, + -3.9148161027937998, + -1.6825048879923717e-07, + -10.849689317422214, + 2.5703792861076647e-15, + -3.843248948177885, + -3.305582249843873e-08, 0.0, 0.0, 0.0, 0.0, - -3.341353799765337, - -4.0053800999814695e-07, - -3.941910702297375, - -9.068484116772966e-08, - -3.8432486223816382, - 3.30497385809023e-08, - -10.737635323039125, - 1.1425529010678996e-15, + -3.3413550362349347, + -4.006674230458441e-07, + -3.941911995445948, + -9.069577974679257e-08, + -3.843248948177885, + 3.305582249843873e-08, + -10.737637413375653, + 1.5622195075441605e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -1.0093460799167582, - 1.79124466769345e-19, - -1.0965515781697432, - 5.399948805931155e-10, + -1.0093460799164926, + -3.748348001258237e-17, + -1.096551578169766, + 5.419994404577823e-10, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.0965515781697432, - -5.399948805931155e-10, - -0.46589444388561585, - 4.745892955756605e-17 + -1.096551578169766, + -5.419994404577823e-10, + -0.46589444388610624, + -4.023340521890443e-17 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json index d8e4a988b..1125e5b72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.7558 ] ], - "lambda_ii": -2.0973946313509497, + "lambda_ii": -2.0973946300055832, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.64291696809914 + "Etot": -466.6429169680997 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.6642930895617 + "Etot": -466.66429308961824 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.66992379184285, - "delta_E": 0.02137612146233338 + "Etot": -466.669923791915, + "delta_E": 0.021376121518597815 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.67151839499263, - "delta_E": 0.005630702281396963 + "Etot": -466.67151839506585, + "delta_E": 0.005630702296864729 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.6719824874661, - "delta_E": 0.0015946031497721324 + "Etot": -466.67198248753823, + "delta_E": 0.0015946031506422164 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.67211671343347, - "delta_E": 0.00046409247328541204 + "Etot": -466.67211671350645, + "delta_E": 0.0004640924724153552 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.67214505380184, - "delta_E": 0.00013422596755306268 + "Etot": -466.67214505387483, + "delta_E": 0.00013422596842313037 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.6721615119541, + "Etot": -466.6721615120273, "delta_E": 2.8340368279776144e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.67216681302176, - "delta_E": 1.645815214232946e-05 + "Etot": -466.6721668130955, + "delta_E": 1.6458152432352203e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.67217144429833, - "delta_E": 5.301067845018739e-06 + "Etot": -466.67217144437126, + "delta_E": 5.301068231715905e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.67217190589537, - "delta_E": 4.631276505826742e-06 + "Etot": -466.6721719059686, + "delta_E": 4.631275732432682e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -14.156730130519245, - 1.6768177164517666e-16, - -3.3023198591824117, - 1.814873416735789e-07, - -3.353415372730867, - 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-475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json index 72d4c4f58..f036b6933 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.92018352649768, - 4.838433206554687e-16, - 13.883757297296865, - -0.550460990810671, - 8.88114663369667, + 183.92018352649765, + 2.8322535843246945e-16, + 13.883757297296873, + -0.55046099081067, + 8.881146633696675, -0.7214940951447693, - 7.539318194434682, - 1.8722299127663835, - 6.207057113601293, - -1.110855784079047, - 13.883757297296865, - 0.550460990810671, - 162.72435029342887, - -1.71115320719617e-16, - 4.980788195866033, - 0.08249468059133838, - 3.62298041210601, - 0.21028412531867022, - 2.2192563181132954, - -0.4197325753718238, - 8.88114663369667, + 7.539318194434684, + 1.872229912766383, + 6.207057113601291, + -1.1108557840790478, + 13.883757297296873, + 0.55046099081067, + 162.72435029342893, + -5.900528300676449e-17, + 4.980788195866039, + 0.08249468059133708, + 3.622980412106015, + 0.21028412531867063, + 2.219256318113295, + -0.4197325753718279, + 8.881146633696675, 0.7214940951447693, - 4.980788195866033, - -0.08249468059133838, + 4.980788195866039, + -0.08249468059133708, 156.28661867589258, - 2.1241901882435215e-16, + 1.1801056601352897e-17, 1.917674243133877, -0.09853404125427072, - 1.0373348567553646, - -1.1251112261617038, - 7.539318194434682, - -1.8722299127663835, - 3.62298041210601, - -0.21028412531867022, + 1.0373348567553653, + -1.125111226161705, + 7.539318194434684, + -1.872229912766383, + 3.622980412106015, + -0.21028412531867063, 1.917674243133877, 0.09853404125427072, 157.0170689708509, - 2.1241901882435215e-16, - 2.388808539914849, - -0.029895513771233086, - 6.207057113601293, - 1.110855784079047, - 2.2192563181132954, - 0.4197325753718238, - 1.0373348567553646, - 1.1251112261617038, - 2.388808539914849, - 0.029895513771233086, + 5.074454338581746e-16, + 2.3888085399148498, + -0.029895513771232136, + 6.207057113601291, + 1.1108557840790478, + 2.219256318113295, + 0.4197325753718279, + 1.0373348567553653, + 1.125111226161705, + 2.3888085399148498, + 0.029895513771232136, 157.75987002030155, - -4.307385659493806e-16 + -6.608591696757622e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.47320777228018, - 6.962623394798208e-16, - 14.595429562653326, - 0.5357228612988768, - 9.400634696271197, - -0.9475060369130076, - 7.023781486467872, - 0.4876859091851153, - 14.595429562653326, - -0.5357228612988768, - 163.45603956201117, - -7.080633960811739e-17, + 3.894348678446456e-16, + 14.595429562653322, + 0.5357228612988759, + 9.400634696271199, + -0.9475060369130078, + 7.023781486467878, + 0.48768590918511473, + 14.595429562653322, + -0.5357228612988759, + 163.4560395620112, + 1.5341373581758765e-16, 4.892517592527151, 0.4746815935719117, - 3.846963386947509, - -0.10617962184810774, - 9.400634696271197, - 0.9475060369130076, + 3.846963386947512, + -0.10617962184810802, + 9.400634696271199, + 0.9475060369130078, 4.892517592527151, -0.4746815935719117, - 157.9056025867633, - 4.720422640541159e-17, - 2.85737077707732, - 1.8827156338861208, - 7.023781486467872, - -0.4876859091851153, - 3.846963386947509, - 0.10617962184810774, - 2.85737077707732, - -1.8827156338861208, - 156.40946141589825, - -2.3602113202705794e-17 + 157.90560258676334, + -2.3602113202705795e-16, + 2.8573707770773225, + 1.882715633886123, + 7.023781486467878, + -0.48768590918511473, + 3.846963386947512, + 0.10617962184810802, + 2.8573707770773225, + -1.882715633886123, + 156.40946141589836, + -4.661417357534395e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json index c1721fee8..68ac00896 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-calc_alpha-orbital_6-pz_print.json @@ -125,7 +125,7 @@ }, "results": { "energy": -462.8484052668224, - "odd_energy": 2.2298475204473123, + "odd_energy": 2.2298475231684507, "homo_energy": -11.2647, "lumo_energy": -1.8673, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8484052677399 + "Etot": -462.848405265735 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.950481047604633 + "Etot": -2.950481047605177 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.11423518121472, - 3.1650782998218894e-16, - -3.5899121353259114, - 2.0097295563730159e-07, - -3.6205871422510327, - 1.4944291137570746e-07, - -3.617743740881497, - 4.4606379169673346e-07, + -18.11423566092712, + -6.502406091615829e-18, + -3.589911880530377, + 2.011975064004107e-07, + -3.620586278009671, + 1.4960490386146368e-07, + -3.6177449493555747, + 4.4621349688428096e-07, 0.0, 0.0, 0.0, 0.0, - -3.5899121353259114, - -2.0097295563730159e-07, - -21.42544658143838, - 2.063933419894664e-17, - -4.203188986376264, - 1.4568806010985557e-07, - -4.233139773770084, - 1.0451260646860093e-07, + -3.589911880530377, + -2.011975064004107e-07, + -21.425445356144465, + 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"__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json index 6a1a919cd..71931d535 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-final-ki_final.json @@ -295,50 +295,50 @@ ], "complex128", [ - -18.889065454195183, - 2.425359066653551e-16, - -3.3341491933958514, - 1.826897453300549e-07, - -3.342894790388286, - 1.7759515006940526e-07, - -3.3413537997653315, - 4.0053800940409146e-07, + -18.889065821548844, + -9.431536796132272e-17, + -3.3341489268840316, + 1.8289449870619871e-07, + -3.3428938271130284, + 1.777376791638908e-07, + -3.34135503623493, + 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4.0122680278350053e-16, - -3.33414919339586, - 1.8268974474110073e-07, - -3.3428947903882835, - 1.775951497862959e-07, - -3.341353799765337, - 4.0053800965467043e-07, + -14.234029652787498, + -5.3977581324463455e-17, + -3.334148926884026, + 1.8289449861480513e-07, + -3.342893827113031, + 1.7773767902422776e-07, + -3.3413550362349325, + 4.006674230349472e-07, 0.0, 0.0, 0.0, 0.0, - -3.33414919339586, - -1.8268974474110073e-07, - -16.80508235176629, - -5.037750704440911e-17, - -3.9148171018383704, - 1.6821863564043728e-07, - -3.941910702297375, - 9.068484088393171e-08, + -3.334148926884026, + -1.8289449861480513e-07, + -16.8050813552557, + 1.6003510617007212e-16, + -3.9148161027937975, + 1.6825048993248292e-07, + -3.941911995445948, + 9.069578035624319e-08, 0.0, 0.0, 0.0, 0.0, - -3.3428947903882835, - -1.775951497862959e-07, - -3.9148171018383704, - -1.6821863564043728e-07, - -10.849690779496102, - 1.1504431166198531e-15, - -3.8432486223816382, - -3.3049737877204506e-08, + -3.342893827113031, + -1.7773767902422776e-07, + -3.9148161027937975, + -1.6825048993248292e-07, + -10.84968931742221, + 2.7339485103541284e-15, + -3.843248948177885, + -3.30558232407858e-08, 0.0, 0.0, 0.0, 0.0, - -3.341353799765337, - -4.0053800965467043e-07, - -3.941910702297375, - -9.068484088393171e-08, - -3.8432486223816382, - 3.3049737877204506e-08, - -10.737635323039125, - 1.3917754477731627e-15, + -3.3413550362349325, + -4.006674230349472e-07, + -3.941911995445948, + -9.069578035624319e-08, + -3.843248948177885, + 3.30558232407858e-08, + -10.737637413375653, + 1.9828036767380305e-15, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -1.0093460799167626, - -1.3797268570498974e-16, - -1.0965515781697162, - 5.399948302626208e-10, + -1.0093460799164902, + 1.94521337873756e-16, + -1.0965515781697734, + 5.419994969285585e-10, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.0965515781697162, - -5.399948302626208e-10, - -0.46589444388564466, - 3.5111476369097355e-17 + -1.0965515781697734, + -5.419994969285585e-10, + -0.46589444388602974, + -3.4256063066329445e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -14.234029284539425, - 5.1857644498228365e-16, - -3.3341491933958625, - 1.8268974550513673e-07, - -3.342894790388281, - 1.7759514993151168e-07, - -3.341353799765337, - 4.0053800999814695e-07, + -14.234029652787498, + -2.236111298938049e-16, + -3.334148926884026, + 1.8289449876084094e-07, + -3.342893827113031, + 1.7773767894446196e-07, + -3.3413550362349347, + 4.006674230458441e-07, 0.0, 0.0, 0.0, 0.0, - -3.3341491933958625, - -1.8268974550513673e-07, - -16.8050823517663, - -1.3032288588934767e-16, - -3.9148171018383704, - 1.6821863601318013e-07, - -3.941910702297375, - 9.068484116772966e-08, + -3.334148926884026, + -1.8289449876084094e-07, + -16.8050813552557, + 2.633158922857298e-17, + -3.9148161027937998, + 1.6825048879923717e-07, + -3.941911995445948, + 9.069577974679257e-08, 0.0, 0.0, 0.0, 0.0, - -3.342894790388281, - -1.7759514993151168e-07, - -3.9148171018383704, - -1.6821863601318013e-07, - -10.849690779496099, - 1.1189913092048902e-15, - -3.8432486223816382, - -3.30497385809023e-08, + -3.342893827113031, + -1.7773767894446196e-07, + -3.9148161027937998, + -1.6825048879923717e-07, + -10.849689317422214, + 2.5703792861076647e-15, + -3.843248948177885, + -3.305582249843873e-08, 0.0, 0.0, 0.0, 0.0, - -3.341353799765337, - -4.0053800999814695e-07, - -3.941910702297375, - -9.068484116772966e-08, - -3.8432486223816382, - 3.30497385809023e-08, - -10.737635323039125, - 1.1425529010678996e-15, + -3.3413550362349347, + -4.006674230458441e-07, + -3.941911995445948, + -9.069577974679257e-08, + -3.843248948177885, + 3.305582249843873e-08, + -10.737637413375653, + 1.5622195075441605e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -1.0093460799167582, - 1.79124466769345e-19, - -1.0965515781697432, - 5.399948805931155e-10, + -1.0093460799164926, + -3.748348001258237e-17, + -1.096551578169766, + 5.419994404577823e-10, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.0965515781697432, - -5.399948805931155e-10, - -0.46589444388561585, - 4.745892955756605e-17 + -1.096551578169766, + -5.419994404577823e-10, + -0.46589444388610624, + -4.023340521890443e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5787738883811886, - 0.5519432601419274, - 0.4925014588670243, - 0.4929710228628993, - 0.5854699385584783, - 0.41946374324486735 + 0.5787738793523638, + 0.5519441579395965, + 0.4925021331405113, + 0.4929711612278626, + 0.5854699385583938, + 0.4194637432451586 ], [ - 0.5787738883811886, - 0.5519432601419274, - 0.4925014588670243, - 0.4929710228628993, - 0.5854699385584783, - 0.41946374324486735 + 0.5787738793523638, + 0.5519441579395965, + 0.4925021331405113, + 0.4929711612278626, + 0.5854699385583938, + 0.4194637432451586 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json index 373fea62a..d117447f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.74954286829967, - 4.956443772568216e-16, - 13.708159791322025, - -0.5478707772267816, - 8.758757762441952, - -0.7268027712598468, + 183.7495428682996, + 2.3602113202705795e-16, + 13.70815979132203, + -0.5478707772267808, + 8.75875776244195, + -0.7268027712598482, 7.4445079351939745, 1.8753314936242056, - 13.708159791322025, - 0.5478707772267816, - 162.825071543157, - 2.227449433505359e-16, + 13.70815979132203, + 0.5478707772267808, + 162.8250715431571, + -1.5341373581758765e-16, 4.926341463761574, - 0.08475784719377848, - 3.5845112708512863, - 0.2098082785326555, - 8.758757762441952, - 0.7268027712598468, + 0.08475784719377816, + 3.584511270851292, + 0.20980827853265513, + 8.75875776244195, + 0.7268027712598482, 4.926341463761574, - -0.08475784719377848, + -0.08475784719377816, 156.44831389464574, - 1.1801056601352897e-17, - 1.8884714895200856, - -0.10716322927924042, + -1.2981162261488187e-16, + 1.888471489520086, + -0.10716322927924211, 7.4445079351939745, -1.8753314936242056, - 3.5845112708512863, - -0.2098082785326555, - 1.8884714895200856, - 0.10716322927924042, + 3.584511270851292, + -0.20980827853265513, + 1.888471489520086, + 0.10716322927924211, 157.17792726340645, - 1.4161267921623475e-16 + -2.3602113202705794e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.71563006500304, - 2.2422007542570505e-16, - 12.911457145115824, - 1.1041229015559808, - 9.377425084752131, - 0.23882005101779186, - 7.362265039109263, - 0.9050541317123103, - 12.911457145115824, - -1.1041229015559808, - 163.80058861406602, - 2.891258867331459e-16, - 5.43167620013554, - 0.7711350542480646, - 3.745759396565493, - -1.4628840637242828, - 9.377425084752131, - -0.23882005101779186, - 5.43167620013554, - -0.7711350542480646, - 159.59050719043384, - 2.3602113202705794e-17, - 2.439041552251986, - -0.10553634444215494, - 7.362265039109263, - -0.9050541317123103, - 3.745759396565493, - 1.4628840637242828, - 2.439041552251986, - 0.10553634444215494, + 1.0620950941217607e-16, + 12.911457145115818, + 1.104122901555983, + 9.377425084752128, + 0.23882005101779366, + 7.362265039109268, + 0.9050541317123112, + 12.911457145115818, + -1.104122901555983, + 163.80058861406607, + -2.8322535843246945e-16, + 5.431676200135542, + 0.7711350542480638, + 3.745759396565495, + -1.4628840637242837, + 9.377425084752128, + -0.23882005101779366, + 5.431676200135542, + -0.7711350542480638, + 159.59050719043378, + -1.71115320719617e-16, + 2.4390415522519837, + -0.10553634444215576, + 7.362265039109268, + -0.9050541317123112, + 3.745759396565495, + 1.4628840637242837, + 2.4390415522519837, + 0.10553634444215576, 156.47059801313804, - 0.0 + -5.664507168649392e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json index 1ed4714fb..2a15c40d7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.07825312714147 + "Etot": -465.0782531271412 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.0782531791441, - "delta_E": 3.385800221541593e-07 + "Etot": -465.0782531791438, + "delta_E": 3.385794421086272e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0782531954627, - "delta_E": 5.200253224318434e-08 + "Etot": -465.07825319546225, + "delta_E": 5.200262891744059e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0782531995597, + "Etot": -465.0782531995592, "delta_E": 1.6318517684238595e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.07825320041826, - "delta_E": 4.096958281390049e-09 + "Etot": -465.0782532004187, + "delta_E": 4.0967649328786275e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.9502349084474133 + "Etot": -2.9502350585693526 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -14.233066632210383, - -9.115019946831962e-16, - -3.3341186353270933, - 1.826660322633383e-07, - -3.3428270148149544, - 1.7765247905533992e-07, - -3.3412957683218876, 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-3.8431338287409686, + -3.294767452624114e-08, 0.0, 0.0, 0.0, 0.0, - -3.3412957683218876, - -4.004756828104967e-07, - -3.941824820165499, - -9.061935313965925e-08, - -3.8431334977965754, - 3.2941584812603326e-08, - -10.736025793758808, - -9.889987783064518e-16, + -3.3412970123904904, + -4.006050707685071e-07, + -3.9418261157323484, + -9.063027879424026e-08, + -3.8431338287409686, + 3.294767452624114e-08, + -10.736027996933906, + -7.310399016652082e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -1.0090384030631643, - 3.4111012876502436e-16, - -1.0966062897251576, - 5.417087484659006e-10, + -1.0090384445911, + -1.0980567561412753e-16, + -1.0966062845806341, + 5.437146097891131e-10, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.0966062897251576, - -5.417087484659006e-10, - -0.46607905116058024, - 4.5026124209398866e-18 + -1.0966062845806341, + -5.437146097891131e-10, + -0.46607908469346904, + 5.825439180150873e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -14.233066632210383, - -4.3246702251704245e-16, - -3.3341186353270933, - 1.8266603214654476e-07, - -3.3428270148149517, - 1.7765247905870327e-07, - -3.34129576832189, - 4.004756816878032e-07, + -14.233067083240675, + 5.662789527526096e-16, + -3.3341183677293023, + 1.8287076585901512e-07, + -3.3428260591039356, + 1.777949844140375e-07, + -3.3412970123904935, + 4.006050711322183e-07, 0.0, 0.0, 0.0, 0.0, - -3.3341186353270933, - -1.8266603214654476e-07, - -16.803782686119142, - 5.989272341755635e-16, - -3.9147243591044814, - 1.6826643299460553e-07, - -3.941824820165502, - 9.061935180956161e-08, + -3.3341183677293023, + -1.8287076585901512e-07, + -16.803781780737147, + 4.755610311772101e-16, + -3.9147233633394647, + 1.6829827418784782e-07, + -3.9418261157323484, + 9.063027936015737e-08, 0.0, 0.0, 0.0, 0.0, - -3.3428270148149517, - -1.7765247905870327e-07, - -3.9147243591044814, - -1.6826643299460553e-07, - -10.848073513996082, - 2.4059519840876173e-15, - -3.8431334977965754, - -3.2941583742764694e-08, + -3.3428260591039356, + -1.777949844140375e-07, + -3.9147233633394647, + -1.6829827418784782e-07, + -10.848072164879344, + -1.1293574793388377e-16, + -3.8431338287409686, + -3.294767411164853e-08, 0.0, 0.0, 0.0, 0.0, - -3.34129576832189, - -4.004756816878032e-07, - -3.941824820165502, - -9.061935180956161e-08, - -3.8431334977965754, - 3.2941583742764694e-08, - -10.736025793758806, - -8.565308836801602e-16, + -3.3412970123904935, + -4.006050711322183e-07, + -3.9418261157323484, + -9.063027936015737e-08, + -3.8431338287409686, + 3.294767411164853e-08, + -10.736027996933906, + -6.500172662963505e-17, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -1.0090384030631703, - 3.743079805059073e-16, - -1.096606289725152, - 5.417087696670329e-10, + -1.0090384445910896, + -1.123858596801548e-16, + -1.0966062845806304, + 5.437145950741202e-10, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.096606289725152, - -5.417087696670329e-10, - -0.46607905116053017, - 9.050468794315758e-18 + -1.0966062845806304, + -5.437145950741202e-10, + -0.4660790846936042, + 4.7170682771759536e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-pw2wan.json index d719c4cd3..9a6b538ac 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-w2kcp.json index efe7b402e..8d4657ca7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json index 71358bf31..95490eb8b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.56943378, - 0.45478613, - 0.50789828, - 0.50824871 + 0.56943377, + 0.45478616, + 0.50789833, + 0.50824865 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann_preproc.json index 84f936103..7c54b98cb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-pw2wan.json index 7b43f4455..4ca18e09f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-w2kcp.json index e7eee4f05..5a4fa101e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann.json index 507d3eb62..4f7c19109 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann_preproc.json index 34e273b5c..39a635078 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json index 5ab9c13fc..849da6950 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json index 592eadb2b..e9b9652d4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json index e14e8f0b4..9fda4c273 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_3-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.07432599463625265, - 0.042718781929381604, - 0.025295232694090918, - 0.0006419851260541799, - 1.7589755194079232e-05, - 0.0016010043900861128, - 0.00021620221380074778, 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{ - "energy": -442.6594511018879, + "energy": -442.6594511100513, "odd_energy": 0.0, "homo_energy": 2.1531, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8038 ] ], - "lambda_ii": -25.604724938163397, + "lambda_ii": -25.60472493029163, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.60610973070646 + "Etot": -439.60610973924673 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.28270423270544 + "Etot": -442.28270424026033 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.5903511552524, - "delta_E": 2.6765945019989714 + "Etot": -442.5903511627143, + "delta_E": 2.6765945010134566 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.64481551942356, - "delta_E": 0.30764692254707104 + "Etot": -442.64481552687676, + "delta_E": 0.30764692245417136 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.6553955091148, - "delta_E": 0.054464364171054706 + "Etot": -442.65539551656497, + "delta_E": 0.05446436416245048 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.65770890844703, - "delta_E": 0.010579989691337824 + "Etot": -442.6577089158956, + "delta_E": 0.010579989688050961 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.65893122243415, - "delta_E": 0.0023133993321595393 + "Etot": -442.65893122987507, + "delta_E": 0.0023133993306127627 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.65934356649643, - "delta_E": 0.001222313987031653 + "Etot": -442.65934357393445, + "delta_E": 0.001222313979587734 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.65942359509864, - "delta_E": 0.0004123440623743006 + "Etot": -442.6594236025352, + "delta_E": 0.000412344059377402 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.65943910659286, - "delta_E": 8.002860227027738e-05 + "Etot": -442.65943911403, + "delta_E": 8.00286008201637e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.6594414102784, - "delta_E": 1.5511494242209118e-05 + "Etot": -442.6594414177145, + "delta_E": 1.5511494822254868e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.659447235495, - "delta_E": 2.3036853512670686e-06 + "Etot": -442.65944724293297, + "delta_E": 2.303684384524533e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -442.65944960390146, - "delta_E": 5.8252168078265595e-06 + "Etot": -442.65944961134267, + "delta_E": 5.825218354614682e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00025604724938163386, - 1.3628518957309252e-20, - -4.397783416864099, - 2.959313115979996e-07, - -4.242504754430798, - 4.580640934474962e-07, - -4.474041493562748, - -3.1546975642582355e-07, - -4.397783416864099, - -2.959313115979996e-07, - -22.362599907118177, - 6.363450365300063e-16, - -3.2111577500898334, - 1.2448043603272044e-07, - -3.2981784941520327, - -5.111260516435659e-07, - -4.242504754430798, - -4.580640934474962e-07, - -3.2111577500898334, - -1.2448043603272044e-07, - -16.686768738491967, - 5.132662812575739e-16, - -2.8312012799323956, 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] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -31.998475516119953, - 1.2002866378276948e-15, - -4.54280004459696, - 2.879887702287231e-07, - -4.367049620418498, - 6.986801720183253e-07, - -4.624298610772637, - -5.224651683404237e-07, - -4.54280004459696, - -2.879887702287231e-07, - -22.90301860291333, - -4.368682893848749e-16, - -3.0599258584192475, - 1.5039448586181023e-07, - -3.1410648119273934, - -5.115403211824046e-07, - -4.367049620418498, - -6.986801720183253e-07, - -3.0599258584192475, - -1.5039448586181023e-07, - -17.375192560249157, - 8.269482011358337e-18, - -2.6579794768644236, - -3.1891486702232664e-07, - -4.624298610772637, - 5.224651683404237e-07, - -3.1410648119273934, - 5.115403211824046e-07, - -2.6579794768644236, - 3.1891486702232664e-07, - -17.552655231216765, - 1.255209636422121e-15 + -31.99847550797175, + 1.041480868410208e-15, + -4.54280003561093, + 2.783651807946117e-07, + -4.367049643052676, + 6.936452729998616e-07, + -4.624298600814011, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json index 958803401..3b9606b2f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.63172346986977, + "energy": -445.63172348619656, "odd_energy": 0.0, "homo_energy": 1.4999, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.4305 ] ], - "lambda_ii": -22.376789769306363, + "lambda_ii": -22.376789749041038, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.235833458226 + "Etot": -443.23583347787877 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.35125474598294 + "Etot": -445.35125476226057 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.5856380933411, - "delta_E": 2.1154212877571172 + "Etot": -445.58563810917434, + "delta_E": 2.1154212843818443 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.62427138481456, - "delta_E": 0.2343833473581132 + "Etot": -445.62427140057923, + "delta_E": 0.23438334691370236 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.63006965797075, - "delta_E": 0.03863329147333024 + "Etot": -445.6300696737196, + "delta_E": 0.038633291404983415 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.63129992428503, - "delta_E": 0.0057982731562269746 + "Etot": -445.63129994002816, + "delta_E": 0.005798273140372262 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.6315442660952, - "delta_E": 0.001230266314436144 + "Etot": -445.6315442818346, + "delta_E": 0.0012302663084423468 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.63166003308726, - "delta_E": 0.0002443418101940659 + "Etot": -445.6316600488236, + "delta_E": 0.00024434180632709426 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.63170818820714, - "delta_E": 0.00011576699194104953 + "Etot": -445.63170820394186, + "delta_E": 0.00011576698913749601 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.63171774875923, - "delta_E": 4.815511999137049e-05 + "Etot": -445.6317177644927, + "delta_E": 4.815511815455855e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.6317207383516, - "delta_E": 9.560552081501629e-06 + "Etot": -445.631720754086, + "delta_E": 9.560550921410674e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -445.63172186718646, - "delta_E": 2.9895922888807416e-06 + "Etot": -445.6317218829222, + "delta_E": 2.989593448971697e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -445.6317229069552, - "delta_E": 1.1288349278390186e-06 + "Etot": -445.63172292269047, + "delta_E": 1.1288359912558454e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.9296989753813, - 1.6964374164734806e-15, - -4.37467019428486e-05, - 2.9641442049839715e-12, - -3.6354086133259, - 4.860102851438683e-07, - 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-5.241912050629139e-07, + -3.6354086315313086, + -4.842999536947882e-07, + -3.825069032503064, + -5.082693228474825e-08, + -16.517237375517098, + 5.657821175735446e-16, + -2.9513466064221037, + -2.749096168319306e-07, + -3.839924808686915, + 3.6199158138010084e-07, + -3.922041088656945, + 5.241912050629139e-07, + -2.9513466064221037, + 2.749096168319306e-07, + -16.708797934658932, + -9.571509579375781e-17 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -25.45091084811155, - 9.220459612688918e-16, - -4.517505445548473, - 3.182085853409019e-07, - -3.540339742946783, - 5.009704911895788e-07, - -3.7404778535558827, - -3.739621884339395e-07, - -4.517505445548473, - -3.182085853409019e-07, - -27.90110558409305, - 3.1848486627257307e-16, - -3.9919524945181686, - 1.8524237314465696e-07, - -4.092809134678367, - -6.979654144869231e-07, - -3.540339742946783, - -5.009704911895788e-07, - -3.9919524945181686, - -1.8524237314465696e-07, - -17.181990586872885, - 9.947234065158133e-16, - 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-3.235541584592059e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json index 1e21729e7..455e61fec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.59731904123737, + "energy": -451.5973190113049, "odd_energy": 0.0, "homo_energy": 0.8171, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1796 ] ], - "lambda_ii": -16.345186078338255, + "lambda_ii": -16.345186114935903, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.3886186570714 + "Etot": -448.3886186183629 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.1487568157334 + "Etot": -451.14875678354366 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.51993828289784, - "delta_E": 2.7601381586620155 + "Etot": -451.51993825154784, + "delta_E": 2.7601381651807744 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.5829385878158, - "delta_E": 0.37118146716456046 + "Etot": -451.5829385565552, + "delta_E": 0.37118146800427654 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.5931401287861, - "delta_E": 0.06300030491797635 + "Etot": -451.59314009754144, + "delta_E": 0.0630003050072052 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.59604886488086, - "delta_E": 0.010201540970160065 + "Etot": -451.59604883364625, + "delta_E": 0.01020154098630458 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.5969931423703, - "delta_E": 0.0029087360947536406 + "Etot": -451.5969931111414, + "delta_E": 0.0029087361048079747 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.5971840312388, - "delta_E": 0.000944277489632546 + "Etot": -451.59718400000963, + "delta_E": 0.0009442774951429873 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.5972692948352, - "delta_E": 0.00019088886848583444 + "Etot": -451.59726926360935, + "delta_E": 0.00019088886829248395 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.5973046893666, - "delta_E": 8.526359645178988e-05 + "Etot": -451.5973046581429, + "delta_E": 8.526359973871553e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.59731440715507, - "delta_E": 3.539453123425822e-05 + "Etot": -451.59731437593297, + "delta_E": 3.5394533554439597e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.5973182309387, - "delta_E": 9.71778860136934e-06 + "Etot": -451.59731819971637, + "delta_E": 9.717790051483306e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.597318738901, - "delta_E": 3.82378351693765e-06 + "Etot": -451.59731870768024, + "delta_E": 3.823783420263494e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.5973189758966, - "delta_E": 5.079622121340354e-07 + "Etot": -451.59731894467564, + "delta_E": 5.079636622478656e-07 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -24.957152001436313, - 5.084770989511509e-16, - -3.856189676621875, - 2.579695100191886e-07, - -4.2066551520941906e-05, - 4.675852443941619e-12, - -3.750157454627544, - -3.726400567576601e-07, - -3.856189676621875, - -2.579695100191886e-07, - -22.22698579481515, - 7.294340698404971e-16, - -3.807374869865607e-05, - 6.722881765274232e-13, - -3.297369560087169, - -5.265933435151612e-07, - -4.2066551520941906e-05, - -4.675852443941619e-12, - -3.807374869865607e-05, - -6.722881765274232e-13, - -0.00016345186078338265, - 1.5587106739364968e-20, - -3.6862680177547644, - -2.047639582313985e-07, - 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+368,38 @@ ], "complex128", [ - -25.670283623561165, - 1.9788145053111037e-15, - -3.7233596766287373, - 2.3563443156695778e-07, - -4.3981225836442945, - 2.5015173357090194e-07, - -3.576816825114495, - -3.7933930583230916e-07, - -3.7233596766287373, - -2.3563443156695778e-07, - -22.952334381212143, - -1.2943798333777021e-16, - -4.022773927815144, - -1.3445758256231213e-07, - -3.137941980032576, - -5.11079211451216e-07, - -4.3981225836442945, - -2.5015173357090194e-07, - -4.022773927815144, - 1.3445758256231213e-07, - -22.161693777477957, - 1.3333621949883238e-16, - -3.855088203849215, - -1.4672584056329416e-07, - -3.576816825114495, - 3.7933930583230916e-07, - -3.137941980032576, - 5.11079211451216e-07, - -3.855088203849215, - 1.4672584056329416e-07, - -17.582859964503307, - -1.9751991701126694e-15 + -25.6702836106986, + 1.772122106718645e-15, + -3.723359662171629, + 2.3224503650795896e-07, + -4.398122596443585, + 2.5113537338784867e-07, + -3.5768168099818607, + -3.808330865654853e-07, + -3.723359662171629, + -2.3224503650795896e-07, + -22.952334363362333, + -2.0624758446282508e-15, + -4.022773929806353, + -1.3138256500145678e-07, + -3.137941982437959, + -5.108845486866818e-07, + -4.398122596443585, + -2.5113537338784867e-07, + -4.022773929806353, + 1.3138256500145678e-07, + -22.161693819466652, + 8.029478184791175e-16, + -3.8550882093040606, + -1.4831497881534212e-07, + -3.5768168099818607, + 3.808330865654853e-07, + -3.137941982437959, + 5.108845486866818e-07, + -3.8550882093040606, + 1.4831497881534212e-07, + -17.58285995398396, + -1.1286155466077932e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json index f9b38847a..80a69028f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.37661076390646, + "energy": -451.3766107720698, "odd_energy": 0.0, "homo_energy": -14.6929, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1697 ] ], - "lambda_ii": -16.57066856897597, + "lambda_ii": -16.570668558644027, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.14412261986047 + "Etot": -448.14412263036616 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.92550816619814 + "Etot": -450.92550817493867 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.2985993046511, - "delta_E": 2.7813855463376806 + "Etot": -451.29859931298614, + "delta_E": 2.7813855445722058 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.36195574195875, - "delta_E": 0.37309113845303643 + "Etot": -451.36195575023453, + "delta_E": 0.37309113804769567 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.372340142597, - "delta_E": 0.06335643730776173 + "Etot": -451.3723401508723, + "delta_E": 0.06335643724830757 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.3753152973773, - "delta_E": 0.010384400638096904 + "Etot": -451.3753153056553, + "delta_E": 0.010384400637613358 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.37627629712347, - "delta_E": 0.0029751547804605758 + "Etot": -451.376276305408, + "delta_E": 0.0029751547832641643 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.3765226812071, - "delta_E": 0.0009609997459806242 + "Etot": -451.37652268949324, + "delta_E": 0.0009609997526511412 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.3765873143796, - "delta_E": 0.00024638408381428883 + "Etot": -451.37658732266664, + "delta_E": 0.0002463840852644025 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.3766020554084, - "delta_E": 6.46331724325566e-05 + "Etot": -451.3766020636953, + "delta_E": 6.463317330262426e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.3766084268391, - "delta_E": 1.4741028653336018e-05 + "Etot": -451.37660843512765, + "delta_E": 1.474102855666159e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.3766110024529, - "delta_E": 6.371430702750408e-06 + "Etot": -451.3766110107417, + "delta_E": 6.371432346212686e-06 }, { "iteration": 13, "eff iteration": 16, - "Etot": -451.37661121804297, - "delta_E": 2.575613984563659e-06 + "Etot": -451.37661122633045, + "delta_E": 2.5756140812378965e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.942182838455082, - 1.29372821692247e-15, - -3.8436613983952204, - 2.534715350567746e-07, - -3.5272191151722105, - 5.09395415531011e-07, - -4.4180924051083596e-05, - -3.401887198926949e-12, - -3.8436613983952204, - -2.534715350567746e-07, - -22.214242294576742, - -3.150063447572424e-16, - -3.201149080725018, - 1.3297854230867545e-07, - -3.9027965832493895e-05, - -5.2912783092559296e-12, - -3.5272191151722105, - -5.09395415531011e-07, - -3.201149080725018, - -1.3297854230867545e-07, - -16.487034757610022, - 1.6965850174650414e-15, - -3.66615636235531e-05, - -1.9957926220547215e-12, - -4.4180924051083596e-05, - 3.401887198926949e-12, - -3.9027965832493895e-05, - 5.2912783092559296e-12, - -3.66615636235531e-05, - 1.9957926220547215e-12, - -0.00016570668568975983, - -1.256993207789303e-20 + -24.942182835448765, + 8.248438825540544e-16, + -3.843661388715388, + 2.500862516224922e-07, + -3.527219133923189, + 5.075263656425488e-07, + -4.418092395502916e-05, + -3.410622218904201e-12, + -3.843661388715388, + -2.500862516224922e-07, + -22.214242282925852, + -1.3507164927079223e-15, + -3.2011490871466894, + 1.3268495315691578e-07, + -3.902796588946623e-05, + -5.282832974497194e-12, + -3.527219133923189, + -5.075263656425488e-07, + -3.2011490871466894, + -1.3268495315691578e-07, + -16.48703478728013, + 2.5731312933714356e-16, + -3.66615637744039e-05, + -1.9879909915562248e-12, + -4.418092395502916e-05, + 3.410622218904201e-12, + -3.902796588946623e-05, + 5.282832974497194e-12, + -3.66615637744039e-05, + 1.9879909915562248e-12, + -0.00016570668558644038, + 1.841309252449959e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -25.644698166340365, - 1.10517747702331e-15, - -3.690811312085049, - 2.4750549446225704e-07, - -3.343723965840482, - 5.273511054473692e-07, - -4.5643738212593705, - -1.4190842336341345e-07, - -3.690811312085049, - -2.4750549446225704e-07, - -22.936629510043204, - 3.931862064119336e-16, - -3.0295421761381776, - 1.608295999359945e-07, - -4.090744639230758, - -3.458368401043406e-07, - -3.343723965840482, - -5.273511054473692e-07, - -3.0295421761381776, - -1.608295999359945e-07, - -17.391959067759377, - 1.082199350810775e-15, - -3.809953923601743, - -2.3241776602178903e-07, - -4.5643738212593705, - 1.4190842336341345e-07, - -4.090744639230758, - 3.458368401043406e-07, - -3.809953923601743, - 2.3241776602178903e-07, - -22.427926987295447, - 7.484241359946086e-16 + -25.644698164130805, + 1.3867343646513674e-15, + -3.690811303979687, + 2.441447904053085e-07, + -3.343723985400027, + 5.254982816866618e-07, + -4.564373814308781, + -1.4059690313556388e-07, + -3.690811303979687, + -2.441447904053085e-07, + -22.936629499310932, + 3.2362672378847294e-16, + -3.029542183396684, + 1.6055219187004217e-07, + -4.090744642652503, + -3.4237825448834096e-07, + -3.343723985400027, + -5.254982816866618e-07, + -3.029542183396684, + -1.6055219187004217e-07, + -17.391959095742752, + 2.749253320756216e-16, + -3.8099539417141104, + -2.30292039787524e-07, + -4.564373814308781, + 1.4059690313556388e-07, + -4.090744642652503, + 3.4237825448834096e-07, + -3.8099539417141104, + 2.30292039787524e-07, + -22.427926977337027, + 2.9393057755397e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json index 75179ac5b..a75bed415 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.7319 ] ], - "lambda_ii": -1.4661943579252423, + "lambda_ii": -1.466194357910589, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.1907143835546 + "Etot": -466.190714383554 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.2248549238325 + "Etot": -466.2248549238347 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.23221958438006, - "delta_E": 0.03414054027770371 + "Etot": -466.232219584383, + "delta_E": 0.03414054028069969 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.23422468371825, - "delta_E": 0.007364660547547999 + "Etot": -466.2342246837209, + "delta_E": 0.00736466054851482 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.2348217817549, - "delta_E": 0.0020050993382734437 + "Etot": -466.23482178175846, + "delta_E": 0.0020050993377900873 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.23500278088153, - "delta_E": 0.0005970980366357145 + "Etot": -466.2350027808845, + "delta_E": 0.0005970980375057714 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.23505479349376, - "delta_E": 0.00018099912664265558 + "Etot": -466.2350547934983, + "delta_E": 0.0001809991260626096 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.2350717473124, - "delta_E": 5.201261227447374e-05 + "Etot": -466.2350717473165, + "delta_E": 5.2012613724587436e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.2350752601723, - "delta_E": 1.695381854923213e-05 + "Etot": -466.2350752601772, + "delta_E": 1.695381835588355e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.235077430931, - "delta_E": 3.512859872499534e-06 + "Etot": -466.2350774309349, + "delta_E": 3.5128605492191666e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.2350785919755, - "delta_E": 2.1707587330807156e-06 + "Etot": -466.2350785919804, + "delta_E": 2.170757669663916e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -17.86122192765673, - 1.0552618491015584e-15, - -3.8555075409112476, - 2.585368528382219e-07, - -3.754868774146675, - 4.2660404173855885e-07, - -3.9711952816567346, - -3.026191571105896e-07, - -0.02272222036209698, - -5.9952971961497825e-09, - -3.8555075409112476, - -2.585368528382219e-07, - -15.673096554860596, - -1.0992491842051973e-16, - -3.400991542514392, - 8.795011491594556e-08, - -3.4922851871301788, - -4.925620811982771e-07, - -0.002889710243067431, - -1.2970166734452453e-08, - -3.754868774146675, - -4.2660404173855885e-07, - -3.400991542514392, - -8.795011491594556e-08, - -10.027607695077183, - 3.1045155710207624e-16, - -3.3507620573953143, - -2.1881681945263193e-07, - -0.013529250378338907, - -2.613933126139712e-08, - -3.9711952816567346, - 3.026191571105896e-07, - -3.4922851871301788, - 4.925620811982771e-07, - -3.3507620573953143, - 2.1881681945263193e-07, - -10.237167661493473, - -4.095187203706634e-16, - -0.01146715112986616, - 7.299254964651189e-08, - -0.02272222036209698, - 5.9952971961497825e-09, - -0.002889710243067431, - 1.2970166734452453e-08, - -0.013529250378338907, - 2.613933126139712e-08, - -0.01146715112986616, - -7.299254964651189e-08, - -1.4661943579252423, - 5.933164832542772e-17 + -17.86122192029484, + 9.106648275190153e-16, + -3.855507529886109, + 2.5562555449301853e-07, + -3.7548687920241646, + 4.251162704579564e-07, + -3.971195271897998, + -3.0375863250976616e-07, + -0.022722220502057418, + -5.983610817593142e-09, + -3.855507529886109, + -2.5562555449301853e-07, + -15.673096538696745, + -1.3606478673475916e-16, + -3.4009915480673127, + 8.783608771040756e-08, + -3.4922851946513944, + -4.922250297361633e-07, + -0.0028897101796320434, + -1.2939119981155525e-08, + -3.7548687920241646, + -4.251162704579564e-07, + -3.4009915480673127, + -8.783608771040756e-08, + -10.027607725471531, + 2.846006642937506e-16, + -3.3507620692557034, + -2.1856120110055706e-07, + -0.013529250459451558, + -2.612692980533674e-08, + -3.971195271897998, + 3.0375863250976616e-07, + -3.4922851946513944, + 4.922250297361633e-07, + -3.3507620692557034, + 2.1856120110055706e-07, + -10.237167651719812, + 1.6922021627376735e-15, + -0.011467151087648612, + 7.300510641006112e-08, + -0.022722220502057418, + 5.983610817593142e-09, + -0.0028897101796320434, + 1.2939119981155525e-08, + -0.013529250459451558, + 2.612692980533674e-08, + -0.011467151087648612, + -7.300510641006112e-08, + -1.466194357910589, + 4.160644051212991e-17 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -17.693064032391835, - 1.0856264961517654e-15, - -3.8847126260679454, - 2.612111979433066e-07, - -3.7438390609645533, - 4.268829012415364e-07, - -3.9663198429937605, - -3.0355165658111205e-07, - -3.8847126260679454, - -2.612111979433066e-07, - -15.637663274592358, - 2.983237243977528e-16, - -3.413583538921177, - 8.886930565750397e-08, - -3.5051921833137962, - -4.961778437376521e-07, - -3.7438390609645533, - -4.268829012415364e-07, - -3.413583538921177, - -8.886930565750397e-08, - -9.977755431387038, - -4.1678211845975204e-16, - -3.348523059530363, - -2.2146439167285353e-07, - -3.9663198429937605, - 3.0355165658111205e-07, - -3.5051921833137962, - 4.961778437376521e-07, - -3.348523059530363, - 2.2146439167285353e-07, - -10.187914150421955, - -4.422850488237719e-17 + -17.693064025029905, + 1.5615571881882056e-15, + -3.8847126150026594, + 2.584287807631751e-07, + -3.7438390787854954, + 4.2543569683107303e-07, + -3.966319833448976, + -3.0464918292791444e-07, + -3.8847126150026594, + -2.584287807631751e-07, + -15.637663258445139, + 1.6952748181028972e-16, + -3.413583544538132, + 8.87239936985149e-08, + -3.50519219079143, + -4.958659099702973e-07, + -3.7438390787854954, + -4.2543569683107303e-07, + -3.413583544538132, + -8.87239936985149e-08, + -9.977755461880736, + -1.3349927273297125e-18, + -3.34852307139672, + -2.2120603221982116e-07, + -3.966319833448976, + 3.0464918292791444e-07, + -3.50519219079143, + 4.958659099702973e-07, + -3.34852307139672, + 2.2120603221982116e-07, + -10.187914140902251, + -2.8915685874448993e-16 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json index de237cb02..8e176c143 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.9683478093688, - -4.720422640541159e-17, - 13.90387418039854, - -0.48836687951174396, + 0.0, + 13.903874180398544, + -0.48836687951174346, 8.966360074080729, - -0.7875820407868288, + -0.7875820407868275, 7.531813154560769, - 1.8940363055773766, - 6.216171977328925, + 1.8940363055773761, + 6.216171977328919, -1.06316411601088, - 13.90387418039854, - 0.48836687951174396, - 162.80044889901697, - 1.5341373581758765e-16, - 4.954883265915489, - 0.180811453929634, - 3.516417682108822, - 0.2561734503509979, - 2.287792101834694, - -0.31390638164646406, + 13.903874180398544, + 0.48836687951174346, + 162.80044889901703, + 5.664507168649392e-16, + 4.954883265915492, + 0.1808114539296319, + 3.5164176821088278, + 0.2561734503509972, + 2.2877921018346905, + -0.3139063816464668, 8.966360074080729, - 0.7875820407868288, - 4.954883265915489, - -0.180811453929634, + 0.7875820407868275, + 4.954883265915492, + -0.1808114539296319, 156.29935143875701, - 1.6521479241894055e-16, - 2.0152404289486165, - -0.15451936351576825, - 1.045578801847415, - -1.2121735056796765, + 1.0030898111149962e-16, + 2.015240428948616, + -0.15451936351577164, + 1.0455788018474166, + -1.2121735056796756, 7.531813154560769, - -1.8940363055773766, - 3.516417682108822, - -0.2561734503509979, - 2.0152404289486165, - 0.15451936351576825, - 157.0737141573721, - -2.183195471250286e-16, - 2.385600467939612, + -1.8940363055773761, + 3.5164176821088278, + -0.2561734503509972, + 2.015240428948616, + 0.15451936351577164, + 157.07371415737214, + 2.183195471250286e-16, + 2.385600467939614, -0.03026731036195515, - 6.216171977328925, + 6.216171977328919, 1.06316411601088, - 2.287792101834694, - 0.31390638164646406, - 1.045578801847415, - 1.2121735056796765, - 2.385600467939612, + 2.2877921018346905, + 0.3139063816464668, + 1.0455788018474166, + 1.2121735056796756, + 2.385600467939614, 0.03026731036195515, 157.83459924519454, - -2.1241901882435215e-16 + -1.6521479241894055e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.54608874596502, - 7.316655092838796e-16, + 2.950264150338223e-16, 14.620089895291974, - 0.543224135583218, + 0.5432241355832182, 9.398639431011665, - -0.921258641519724, - 7.096766387675999, - 0.4511963528556172, + -0.9212586415197234, + 7.096766387676003, + 0.4511963528556197, 14.620089895291974, - -0.543224135583218, - 163.5801743851678, - -2.3602113202705795e-16, + -0.5432241355832182, + 163.58017438516785, + -8.260739620947026e-17, 4.8997575881622915, 0.45185142917069726, - 3.858327364712104, - -0.1534562764291437, + 3.858327364712101, + -0.15345627642914333, 9.398639431011665, - 0.921258641519724, + 0.9212586415197234, 4.8997575881622915, -0.45185142917069726, 158.05830581524458, - -3.304295848378811e-16, + -1.4161267921623475e-16, 2.8611394082138055, - 1.9455394803939214, - 7.096766387675999, - -0.4511963528556172, - 3.858327364712104, - 0.1534562764291437, + 1.9455394803939206, + 7.096766387676003, + -0.4511963528556197, + 3.858327364712101, + 0.15345627642914333, 2.8611394082138055, - -1.9455394803939214, - 156.35415854294408, - -3.835343395439692e-16 + -1.9455394803939206, + 156.35415854294416, + -6.844612828784679e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json index cd0cd9ed7..0aa69e4a0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_5-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.13329139203523 + "Etot": -463.13329139213556 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5394626526040507 + "Etot": 0.5394626526059555 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.752193369467896, - 8.560891723788431e-16, - -4.194181300267483, - 2.8074030975295736e-07, - -4.094322581302325, - 4.828218324214741e-07, - -4.296717746737527, - -3.396863183452404e-07, + -23.75219336103289, + 1.406928937616194e-15, + 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3.396863183452404e-07, - -3.76326062699182, - 5.364432904466456e-07, - -3.608856360203135, - 1.6688680863122547e-07, - -15.2173287305293, - -1.1222406130766738e-15, + -4.29671773737797, + 3.4080584861575533e-07, + -3.763260633355189, + 5.358383805909799e-07, + -3.608856374409396, + 1.6636153572130324e-07, + -15.217328719856562, + 5.000597345891173e-16, 0.0, 0.0, 0.0, @@ -353,10 +353,10 @@ 0.0, 0.0, 0.0, - -0.1071274054995749, - 1.0740261273797308e-16, - -1.4972995231866129, - -3.0198335290255006e-06, + -0.1071274054986724, + 5.766277236389055e-17, + -1.4972995231871797, + -3.0198323666527373e-06, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866129, - 3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -23.752193369467907, - 6.132118364278247e-16, - -4.194181300267483, - 2.807403096148947e-07, - 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5.007737564959854e-16 ] ] } @@ -465,50 +465,50 @@ ], "complex128", [ - -18.659909871962288, - 7.650461122105202e-16, - -3.9111581762937284, - 2.612829377724615e-07, - -3.792475882115448, - 4.3675466501977856e-07, - -3.9985376587219204, - -3.1351665446230815e-07, + -18.659909864991235, + 1.1676917133472488e-15, + -3.911158165508822, + 2.5798234801555516e-07, + -3.7924759002391246, + 4.3505186850150975e-07, + -3.9985376489290054, + -3.1487833183104256e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377724615e-07, - -16.07167679465284, - 1.0973675050908633e-15, - -3.3824729424488567, - 8.925515773371867e-08, - -3.4672875033565633, - -4.926771478118675e-07, + -3.911158165508822, + -2.5798234801555516e-07, + -16.071676779370296, + 7.578185198823657e-16, + -3.3824729482070386, + 8.913743288114396e-08, + -3.4672875110291472, + -4.923578757978042e-07, 0.0, 0.0, 0.0, 0.0, - -3.792475882115448, - -4.3675466501977856e-07, - -3.3824729424488567, - -8.925515773371867e-08, - 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0.0, - -1.4972995231866129, - 3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.659909871962295, - 5.203550678800926e-16, - -3.9111581762937284, - 2.612829377104839e-07, - -3.7924758821154447, - 4.3675466532862446e-07, - -3.9985376587219226, - -3.1351665469127037e-07, + -18.65990986499124, + 1.2471788144661982e-15, + -3.91115816550882, + 2.579823479958899e-07, + -3.7924759002391246, + 4.350518682965316e-07, + -3.9985376489290054, + -3.148783317395813e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377104839e-07, - -16.07167679465285, - 8.378640907080415e-16, - -3.3824729424488567, - 8.925515803734124e-08, - -3.4672875033565633, - -4.926771479803284e-07, + -3.91115816550882, + -2.579823479958899e-07, + -16.071676779370293, + 7.077701748662199e-16, + -3.3824729482070386, + 8.913743365220369e-08, + 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-3.0198335289671566e-06, + -0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json index c4b88cfc0..2d8dffe55 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.1344 ] ], - "lambda_ii": 1.1033792165388003, + "lambda_ii": 1.1033792165092646, "orbital_data": { "charge": [ [ @@ -244,84 +244,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.31737071534246 + "Etot": -464.3173707153433 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.6006529876325 + "Etot": -464.6006529876491 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.6627002398376, - "delta_E": 0.2832822722900148 + "Etot": -464.66270023985965, + "delta_E": 0.2832822723059607 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.68045051612427, - "delta_E": 0.062047252205033106 + "Etot": -464.68045051614797, + "delta_E": 0.06204725221035021 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.6860546941402, - "delta_E": 0.017750276286878072 + "Etot": -464.68605469416326, + "delta_E": 0.01775027628842477 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.68770967894227, - "delta_E": 0.005604178015865999 + "Etot": -464.6877096789649, + "delta_E": 0.005604178015189252 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.68814833047236, - "delta_E": 0.0016549848020900773 + "Etot": -464.68814833049487, + "delta_E": 0.0016549848017033762 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.68839880654645, - "delta_E": 0.00043865152998964654 + "Etot": -464.6883988065685, + "delta_E": 0.00043865153008632864 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.68850340006344, - "delta_E": 0.0002504760741023525 + "Etot": -464.6885034000852, + "delta_E": 0.00025047607361898305 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.68853357381164, - "delta_E": 0.00010459351710373348 + "Etot": -464.6885335738326, + "delta_E": 0.00010459351671703524 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.68854848556043, - "delta_E": 3.0173748168328168e-05 + "Etot": -464.6885484855814, + "delta_E": 3.0173747298260495e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.68855326067614, - "delta_E": 1.4911748621665852e-05 + "Etot": -464.68855326069763, + "delta_E": 1.4911748815014436e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -464.6885608464102, - "delta_E": 4.775115810668351e-06 + "Etot": -464.6885608464328, + "delta_E": 4.775116197365518e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -464.6885619531627, - "delta_E": 7.585734083269336e-06 + "Etot": -464.6885619531848, + "delta_E": 7.585735146686135e-06 } ], "empty": [] @@ -336,56 +336,56 @@ ], "complex128", [ - -16.722003065485993, - 1.3374969697570968e-15, - -3.8102805417537295, - 2.5263563164275454e-07, - -3.8349987967912855, - 4.2467326998942316e-07, - -4.029537225795373, - -3.032184668258105e-07, - -0.021922282450365545, - 3.204067528412465e-07, - -3.8102805417537295, - -2.5263563164275454e-07, - -13.164893603502643, - 3.6964299855347713e-16, - -3.281606595320777, - 8.391939216897453e-08, - -3.3491609724382396, - 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1.9086956900472855e-07, + 1.1033792165092646, + 3.767441762314063e-16 ] ] }, @@ -397,38 +397,38 @@ ], "complex128", [ - -16.6018734265414, - 5.772714845476559e-16, - -3.8768105967717017, - 2.5410238646361253e-07, - -3.81581008406245, - 4.2807190811848353e-07, - -4.01348007113525, - -3.0520705920116433e-07, - -3.8768105967717017, - -2.5410238646361253e-07, - -12.482057358155977, - 1.8561693525703036e-16, - -3.2940407231812294, - 6.564161964007409e-08, - -3.3418164529695917, - -4.486609878847675e-07, - -3.81581008406245, - -4.2807190811848353e-07, - -3.2940407231812294, - -6.564161964007409e-08, - -8.392428022090495, - 3.406042056865549e-16, - -3.3397313103702606, - -2.2165988890439905e-07, - -4.01348007113525, - 3.0520705920116433e-07, - -3.3418164529695917, - 4.486609878847675e-07, - -3.3397313103702606, - 2.2165988890439905e-07, - -8.559697844929946, - 1.3197432884013933e-15 + -16.60187341966809, + 8.518951096174246e-16, + -3.8768105871564367, + 2.493960001143286e-07, + -3.8158101023482494, + 4.2632624603611814e-07, + -4.013480061180798, + -3.066581475767428e-07, + -3.8768105871564367, + -2.493960001143286e-07, + -12.482057343718163, + 1.7288201961814586e-16, + -3.2940407291228295, + 6.6330559212733e-08, + -3.3418164555579115, + -4.4758402602214603e-07, + -3.8158101023482494, + -4.2632624603611814e-07, + -3.2940407291228295, + -6.6330559212733e-08, + -8.39242805349371, + 7.510972051451649e-16, + -3.3397313218153304, + -2.214417129566762e-07, + -4.013480061180798, + 3.066581475767428e-07, + -3.3418164555579115, + 4.4758402602214603e-07, + -3.3397313218153304, + 2.214417129566762e-07, + -8.559697835078588, + 8.824961658501499e-16 ] ] } @@ -493,5 +493,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json index 6213111f3..639e7290f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.9683478093688, - -4.720422640541159e-17, - 13.90387418039854, - -0.48836687951174396, + 0.0, + 13.903874180398544, + -0.48836687951174346, 8.966360074080729, - -0.7875820407868288, + -0.7875820407868275, 7.531813154560769, - 1.8940363055773766, - 6.216171977328925, + 1.8940363055773761, + 6.216171977328919, -1.06316411601088, - 13.90387418039854, - 0.48836687951174396, - 162.80044889901697, - 1.5341373581758765e-16, - 4.954883265915489, - 0.180811453929634, - 3.516417682108822, - 0.2561734503509979, - 2.287792101834694, - -0.31390638164646406, + 13.903874180398544, + 0.48836687951174346, + 162.80044889901703, + 5.664507168649392e-16, + 4.954883265915492, + 0.1808114539296319, + 3.5164176821088278, + 0.2561734503509972, + 2.2877921018346905, + -0.3139063816464668, 8.966360074080729, - 0.7875820407868288, - 4.954883265915489, - -0.180811453929634, + 0.7875820407868275, + 4.954883265915492, + -0.1808114539296319, 156.29935143875701, - 1.6521479241894055e-16, - 2.0152404289486165, - -0.15451936351576825, - 1.045578801847415, - -1.2121735056796765, + 1.0030898111149962e-16, + 2.015240428948616, + -0.15451936351577164, + 1.0455788018474166, + -1.2121735056796756, 7.531813154560769, - -1.8940363055773766, - 3.516417682108822, - -0.2561734503509979, - 2.0152404289486165, - 0.15451936351576825, - 157.0737141573721, - -2.183195471250286e-16, - 2.385600467939612, + -1.8940363055773761, + 3.5164176821088278, + -0.2561734503509972, + 2.015240428948616, + 0.15451936351577164, + 157.07371415737214, + 2.183195471250286e-16, + 2.385600467939614, -0.03026731036195515, - 6.216171977328925, + 6.216171977328919, 1.06316411601088, - 2.287792101834694, - 0.31390638164646406, - 1.045578801847415, - 1.2121735056796765, - 2.385600467939612, + 2.2877921018346905, + 0.3139063816464668, + 1.0455788018474166, + 1.2121735056796756, + 2.385600467939614, 0.03026731036195515, 157.83459924519454, - -2.1241901882435215e-16 + -1.6521479241894055e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.54608874596502, - 7.316655092838796e-16, + 2.950264150338223e-16, 14.620089895291974, - 0.543224135583218, + 0.5432241355832182, 9.398639431011665, - -0.921258641519724, - 7.096766387675999, - 0.4511963528556172, + -0.9212586415197234, + 7.096766387676003, + 0.4511963528556197, 14.620089895291974, - -0.543224135583218, - 163.5801743851678, - -2.3602113202705795e-16, + -0.5432241355832182, + 163.58017438516785, + -8.260739620947026e-17, 4.8997575881622915, 0.45185142917069726, - 3.858327364712104, - -0.1534562764291437, + 3.858327364712101, + -0.15345627642914333, 9.398639431011665, - 0.921258641519724, + 0.9212586415197234, 4.8997575881622915, -0.45185142917069726, 158.05830581524458, - -3.304295848378811e-16, + -1.4161267921623475e-16, 2.8611394082138055, - 1.9455394803939214, - 7.096766387675999, - -0.4511963528556172, - 3.858327364712104, - 0.1534562764291437, + 1.9455394803939206, + 7.096766387676003, + -0.4511963528556197, + 3.858327364712101, + 0.15345627642914333, 2.8611394082138055, - -1.9455394803939214, - 156.35415854294408, - -3.835343395439692e-16 + -1.9455394803939206, + 156.35415854294416, + -6.844612828784679e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json index 97251b88b..c3eb22717 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-calc_alpha-orbital_6-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.13329139203523 + "Etot": -463.13329139213556 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5394626526040507 + "Etot": 0.5394626526059555 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.752193369467896, - 8.560891723788431e-16, - -4.194181300267483, - 2.8074030975295736e-07, - -4.094322581302325, - 4.828218324214741e-07, - -4.296717746737527, - -3.396863183452404e-07, + -23.75219336103289, + 1.406928937616194e-15, + -4.1941812893039945, + 2.775248946487613e-07, + -4.0943225978867686, + 4.813433238104822e-07, + -4.29671773737797, + -3.4080584861575533e-07, 0.0, 0.0, 0.0, 0.0, - -4.194181300267483, - -2.8074030975295736e-07, - -20.455418672998192, - 1.1126431610614882e-15, - -3.6752657303516716, - 9.311660236051384e-08, - -3.76326062699182, - -5.364432904466456e-07, + -4.1941812893039945, + -2.775248946487613e-07, + -20.455418653665824, + 9.00863615232979e-16, + -3.6752657347639865, + 9.3256733792092e-08, + -3.763260633355189, + -5.358383805909799e-07, 0.0, 0.0, 0.0, 0.0, - -4.094322581302325, - -4.828218324214741e-07, - -3.6752657303516716, - -9.311660236051384e-08, - -14.975061735788106, - 1.3939659353974037e-15, - -3.608856360203135, - -1.6688680863122547e-07, + -4.0943225978867686, + -4.813433238104822e-07, + -3.6752657347639865, + -9.3256733792092e-08, + -14.975061774541043, + 1.401617372723093e-15, + -3.608856374409396, + -1.6636153572130324e-07, 0.0, 0.0, 0.0, 0.0, - -4.296717746737527, - 3.396863183452404e-07, - -3.76326062699182, - 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-0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json index 3d6dbcf7c..78a56036f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.580288365246502 + "Etot": 5.580288365246229 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -24.19740732244375, - 8.267218083377986e-16, - -3.911158176293744, - 2.6128293768420096e-07, - -3.792475882115453, - 4.367546646978678e-07, - -3.9985376587219257, - -3.135166544952334e-07, + -24.1974073142803, + 1.2495585723668837e-15, + -3.91115816550882, + 2.579823482986309e-07, + -3.7924759002391326, + 4.3505186874806146e-07, + -3.998537648929003, + -3.1487833201521706e-07, 0.0, 0.0, 0.0, 0.0, - -3.911158176293744, - -2.6128293768420096e-07, - -21.225134954461883, - 1.208816236340574e-15, - -3.3824729424488598, - 8.925515724043921e-08, - -3.4672875033565664, - -4.926771473652555e-07, + -3.91115816550882, + -2.579823482986309e-07, + -21.225134938135056, + 7.578686355678723e-16, + -3.3824729482070497, + 8.913743333591476e-08, + -3.4672875110291472, + -4.923578763751649e-07, 0.0, 0.0, 0.0, 0.0, - -3.792475882115453, - -4.367546646978678e-07, - 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2.2210132169974687e-07, + -10.634241873654414, + 5.183709008946461e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.1071274054995749, - 1.0740261273797308e-16, - -1.4972995231866129, - -3.0198335290255006e-06, + -0.1071274054986724, + 5.766277236389055e-17, + -1.4972995231871797, + -3.0198323666527373e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866129, - 3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.659909871962295, - 5.203550678800926e-16, - -3.9111581762937284, - 2.612829377104839e-07, - -3.7924758821154447, - 4.3675466532862446e-07, - -3.9985376587219226, - -3.1351665469127037e-07, + -18.65990986499124, + 1.2471788144661982e-15, + -3.91115816550882, + 2.579823479958899e-07, + -3.7924759002391246, + 4.350518682965316e-07, + -3.9985376489290054, + -3.148783317395813e-07, 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-10.634241882235397, - -1.3514137231028263e-15, + -3.9985376489290054, + 3.148783317395813e-07, + -3.4672875110291472, + 4.923578759283706e-07, + -3.2996056142914716, + 2.2210132214931337e-07, + -10.634241873654414, + 5.389744462142053e-17, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.10712740549958139, - 1.1447744394840368e-16, - -1.4972995231866613, - -3.0198335289671566e-06, + -0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5654980017039399, - 0.5895475861114124, - 0.5233066596556134, - 0.5229110850220492, - 0.45420440637073384, - 0.5657364299418501 + 0.5654980016740737, + 0.5895475862913334, + 0.5233066591052125, + 0.5229110851757951, + 0.45420440637002096, + 0.5657364299419486 ], [ - 0.5654980017039399, - 0.5895475861114124, - 0.5233066596556134, - 0.5229110850220492, - 0.45420440637073384, - 0.5657364299418501 + 0.5654980016740737, + 0.5895475862913334, + 0.5233066591052125, + 0.5229110851757951, + 0.45420440637002096, + 0.5657364299419486 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json index 3df4d6e88..0bcbbc50e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1306.1884584699003 + "Etot": 1306.1884584699008 } ], "empty": [] @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79770715117078, - -2.1241901882435215e-16, - 13.728276674423705, - -0.48577666592785534, + 183.79770715117075, + -3.2747932068754294e-16, + 13.728276674423713, + -0.48577666592785645, 8.843971202826005, - -0.7928907169019054, - 7.437002895320051, - 1.8971378864351982, - 13.728276674423705, - 0.48577666592785534, - 162.9011701487451, - 7.449416979604017e-16, + -0.7928907169019045, + 7.437002895320053, + 1.8971378864351995, + 13.728276674423713, + 0.48577666592785645, + 162.90117014874522, + 4.838433206554687e-16, 4.9004365338110265, - 0.18307462053207416, - 3.4779485408541015, - 0.25569760356498467, + 0.18307462053207424, + 3.4779485408541073, + 0.2556976035649854, 8.843971202826005, - 0.7928907169019054, + 0.7928907169019045, 4.9004365338110265, - -0.18307462053207416, + -0.18307462053207424, 156.4610466575101, - -2.1241901882435215e-16, - 1.9860376753348246, - -0.16314855154073868, - 7.437002895320051, - -1.8971378864351982, - 3.4779485408541015, - -0.25569760356498467, - 1.9860376753348246, - 0.16314855154073868, + 3.95335396145322e-16, + 1.9860376753348223, + -0.16314855154074076, + 7.437002895320053, + -1.8971378864351995, + 3.4779485408541073, + -0.2556976035649854, + 1.9860376753348223, + 0.16314855154074076, 157.23457244992778, - -4.720422640541159e-17 + -7.080633960811739e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.83531223422588, - -5.310475470608804e-17, - 12.915489081620366, - 1.096193245742593, - 9.444076445635728, - 0.29722597234310727, - 7.345372475689765, - 0.9385659567343925, - 12.915489081620366, - -1.096193245742593, - 163.84171378200188, - 3.3633011313855757e-16, - 5.396875587425176, - 0.731566588831604, - 3.745855950490331, - -1.4550745122227322, - 9.444076445635728, - -0.29722597234310727, - 5.396875587425176, - -0.731566588831604, - 159.65619211754353, - -7.316655092838796e-16, - 2.4367658386860906, - -0.11960524676884554, - 7.345372475689765, - -0.9385659567343925, - 3.745855950490331, - 1.4550745122227322, - 2.4367658386860906, - 0.11960524676884554, - 156.63933538622138, - 5.428486036622332e-16 + -2.1241901882435215e-16, + 12.91548908162036, + 1.096193245742594, + 9.444076445635723, + 0.29722597234310644, + 7.345372475689769, + 0.9385659567343949, + 12.91548908162036, + -1.096193245742594, + 163.8417137820019, + -1.1801056601352897e-16, + 5.396875587425178, + 0.7315665888316046, + 3.7458559504903337, + -1.4550745122227324, + 9.444076445635723, + -0.29722597234310644, + 5.396875587425178, + -0.7315665888316046, + 159.65619211754344, + -1.1151998488278488e-15, + 2.436765838686088, + -0.11960524676884383, + 7.345372475689769, + -0.9385659567343949, + 3.7458559504903337, + 1.4550745122227324, + 2.436765838686088, + 0.11960524676884383, + 156.63933538622135, + 4.720422640541159e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json index 532850c24..408f6a9bd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.1338497905257 + "Etot": -465.13384979052597 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.1338498461213, - "delta_E": 2.927221056018986e-07 + "Etot": -465.13384984612026, + "delta_E": 2.9272229895040026e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.1338498678058, - "delta_E": 5.5595624303976953e-08 + "Etot": -465.1338498678052, + "delta_E": 5.55943675386538e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.1338498720007, - "delta_E": 2.168451891991735e-08 + "Etot": -465.13384987200044, + "delta_E": 2.1684905616939923e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.1338498729569, - "delta_E": 4.194889302392016e-09 + "Etot": -465.13384987295495, + "delta_E": 4.195082650903438e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5379849861687338 + "Etot": 0.5379850001504871 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -18.66112691215056, - 6.686811106249472e-16, - -3.9111742178519724, - 2.6131478103271684e-07, - -3.792539965576495, - 4.368278528401863e-07, - -3.998599571628275, - -3.135967933101256e-07, + -18.661126860171354, + 1.2555807941118413e-15, + -3.911174208423715, + 2.5801396889649947e-07, + -3.792539981930531, + 4.351252083511463e-07, + -3.9985995608488007, + -3.1495831372318316e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111742178519724, - -2.6131478103271684e-07, - -16.07265777581938, - -1.0339697448750093e-15, - -3.382522752866881, - 8.935487331776737e-08, - -3.467337579323522, - -4.927491027172999e-07, + -3.911174208423715, + -2.5801396889649947e-07, + -16.07265772597319, + -3.814112402412851e-16, + -3.382522755350341, + 8.923746432194343e-08, + -3.467337583982865, + -4.924295172406363e-07, 0.0, 0.0, 0.0, 0.0, - -3.792539965576495, - -4.368278528401863e-07, - -3.382522752866881, - -8.935487331776737e-08, - -10.434377116915108, - 1.1429615751819713e-15, - -3.299707108510192, - -2.2226411338875707e-07, + -3.792539981930531, + -4.351252083511463e-07, + -3.382522755350341, + -8.923746432194343e-08, + -10.434377096594563, + 3.2337379601233186e-16, + -3.299707114145237, + -2.220172619803239e-07, 0.0, 0.0, 0.0, 0.0, - -3.998599571628275, - 3.135967933101256e-07, - -3.467337579323522, - 4.927491027172999e-07, - -3.299707108510192, - 2.2226411338875707e-07, - -10.635716813886187, - -7.946430427804137e-16, + -3.9985995608488007, + 3.1495831372318316e-07, + -3.467337583982865, + 4.924295172406363e-07, + -3.299707114145237, + 2.220172619803239e-07, + -10.635716753072131, + 9.707155959784693e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.10750478300617833, - 3.4479850478962954e-17, - -1.4972832980336974, - -3.019963445676222e-06, + -0.1075047874035345, + 7.74795925813487e-17, + -1.4972833007688362, + -3.0199623052801234e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.4972832980336974, - 3.019963445676222e-06, - 0.376497276090708, - 5.438605285997239e-17 + -1.4972833007688362, + 3.0199623052801234e-06, + 0.37649728747876055, + 4.668131261272514e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.66112691215057, - 9.15528581245193e-16, - -3.9111742178519724, - 2.613147804396553e-07, - -3.792539965576495, - 4.368278523426821e-07, - -3.998599571628275, - -3.135967942707201e-07, + -18.661126860171354, + 1.3491007035841428e-15, + -3.911174208423715, + 2.5801396892985706e-07, + -3.792539981930529, + 4.3512520790434514e-07, + -3.9985995608488007, + -3.1495831461265124e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111742178519724, - -2.613147804396553e-07, - -16.072657775819383, - -1.0130580578666443e-15, - -3.3825227528668784, - 8.935487387076155e-08, - -3.4673375793235244, - -4.927491024463167e-07, + -3.911174208423715, + -2.5801396892985706e-07, + -16.072657725973198, + -5.720187856085281e-16, + -3.382522755350341, + 8.923746422629079e-08, + -3.467337583982867, + -4.924295174441546e-07, 0.0, 0.0, 0.0, 0.0, - -3.792539965576495, - -4.368278523426821e-07, - -3.3825227528668784, - -8.935487387076155e-08, - -10.434377116915105, - 8.491532425361473e-16, - -3.299707108510192, - -2.2226411325834041e-07, + -3.792539981930529, + -4.3512520790434514e-07, + -3.382522755350341, + -8.923746422629079e-08, + -10.434377096594556, + 1.242467219749239e-15, + -3.299707114145237, + -2.2201726213330276e-07, 0.0, 0.0, 0.0, 0.0, - -3.998599571628275, - 3.135967942707201e-07, - -3.4673375793235244, - 4.927491024463167e-07, - -3.299707108510192, - 2.2226411325834041e-07, - -10.635716813886186, - -6.262728078903462e-16, + -3.9985995608488007, + 3.1495831461265124e-07, + -3.467337583982867, + 4.924295174441546e-07, + -3.299707114145237, + 2.2201726213330276e-07, + -10.635716753072137, + 7.523456743175483e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.10750478300632549, - 3.586384470970519e-17, - -1.4972832980337443, - -3.019963445681387e-06, + -0.10750478740350725, + 1.0621725241501204e-16, + -1.4972833007688349, + -3.0199623053376865e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4972832980337443, - 3.019963445681387e-06, - 0.3764972760906549, - 2.5278810947631063e-17 + -1.4972833007688349, + 3.0199623053376865e-06, + 0.37649728747874994, + 3.3334302470729006e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-pw2wan.json index 5d56777d9..c88bb4fc0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-w2kcp.json index 0e3956b48..521e9a0b5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json index c5ee16d9e..bd4754741 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann_preproc.json index 6ee2c1873..f1dddc046 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-pw2wan.json index 11f06b09e..c340e0273 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-w2kcp.json index 435550889..2c1f6f00c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann.json index b45f5762d..899280cfa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann_preproc.json index fc8790fbd..183957a09 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json index a9e646d0a..d997c996c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json index f9f95a096..359826068 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json index 38f42322f..5c1d1b682 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_4-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.3062926802667199, - 0.036256678124835254, - 0.004232936141795583, - 0.007056615780175533, - 0.0015788307665824462, - 0.0001056327936690666, - 0.00023767871202843937, - 0.25078880235264583, - 0.012233587430946439, - 0.0010346163305302346, - 0.001957184729555759, - -0.0005005362425762998, - -0.00018842535183023588, - 0.0003409350424428693, - 0.17735236140573618, - 0.010110577927885781, - 0.0019185821976405886, - -0.00042806281413747943, - -0.0005884718740691826, - -0.00012234805222159412, - 0.00015820329457419196, - 0.118748990608003, - 0.00295275608375168, 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -435.6247656415882, + "energy": -435.62477013418766, "odd_energy": 0.0, "homo_energy": 2.1875, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.3624 ] ], - "lambda_ii": -29.408821592865717, + "lambda_ii": -29.408818831579108, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -432.36394129315266 + "Etot": -432.3639414914496 }, { "iteration": 2, "eff iteration": 2, - "Etot": -435.2425115625326 + "Etot": -435.24251171376017 }, { "iteration": 3, "eff iteration": 3, - "Etot": -435.56553538324107, - "delta_E": 2.8785702693801993 + "Etot": -435.56553552336635, + "delta_E": 2.8785702223102194 }, { "iteration": 4, "eff iteration": 4, - "Etot": -435.6147157954091, - "delta_E": 0.3230238207083062 + "Etot": -435.61471593332647, + "delta_E": 0.3230238096063337 }, { "iteration": 5, "eff iteration": 5, - "Etot": -435.62264303056634, - "delta_E": 0.04918041216802891 + "Etot": -435.62264316838815, + "delta_E": 0.04918040996008362 }, { "iteration": 6, "eff iteration": 6, - "Etot": -435.6243681690375, - "delta_E": 0.007927235157211833 + "Etot": -435.6243683068743, + "delta_E": 0.0079272350617943 }, { "iteration": 7, "eff iteration": 7, - "Etot": -435.624637157803, - "delta_E": 0.0017251384713696815 + "Etot": -435.6246372956287, + "delta_E": 0.0017251384860641828 }, { "iteration": 8, "eff iteration": 8, - "Etot": -435.62473572304174, - "delta_E": 0.00026898876531442165 + "Etot": -435.6247358608739, + "delta_E": 0.00026898875448690314 }, { "iteration": 9, "eff iteration": 9, - "Etot": -435.6247626106267, - "delta_E": 9.856523882540658e-05 + "Etot": -435.62476274846654, + "delta_E": 9.856524501255961e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -435.624767339298, - "delta_E": 2.6887584881704614e-05 + "Etot": -435.62476747713646, + "delta_E": 2.6887592712319382e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -435.62476896498475, - "delta_E": 4.728671468081217e-06 + "Etot": -435.62476910282453, + "delta_E": 4.728669921293095e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -435.62476935177466, - "delta_E": 1.6256866577907298e-06 + "Etot": -435.62476948961233, + "delta_E": 1.6256882045788241e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -435.62476964392073, - "delta_E": 3.8678982999859234e-07 + "Etot": -435.6247697817587, + "delta_E": 3.867877998392028e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00029408821592865605, - 8.473020176114899e-21, - -4.880280405345845, - -3.5451662004518105e-07, - -4.315420129353249, - -2.0735812180254642e-07, - -4.427443194303909, - -7.273812551163695e-07, - -4.880280405345845, - 3.5451662004518105e-07, - -26.63272530875086, - 1.4837405527097917e-15, - -3.210438636377853, - -7.075196335776626e-08, - -3.3560441636284684, - -2.4958451007380525e-07, 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3.852007140679837e-07, + -3.3560454894956346, + 6.917026583760994e-08, + -2.2547400824317374, + 1.6333807010552063e-07, + -17.79800883363923, + 8.315998776157306e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -36.52671099844172, - 9.01047353989229e-16, - -4.972465966147117, - -6.093553468821552e-07, - -4.447469444698645, - -2.2886503176265225e-07, - -4.549581673597702, - -9.755795384542364e-07, - -4.972465966147117, - 6.093553468821552e-07, - -27.17258804344707, - -2.924012922899986e-16, - -3.015786347790289, - -5.848471193710423e-08, - -3.1548870078863356, - -2.434042410984646e-07, - -4.447469444698645, - 2.2886503176265225e-07, - -3.015786347790289, - 5.848471193710423e-08, - -18.330521662585358, - 7.765243261093256e-16, - -2.058422899554761, - -1.6372437436802433e-07, - -4.549581673597702, - 9.755795384542364e-07, - -3.1548870078863356, - 2.434042410984646e-07, - -2.058422899554761, - 1.6372437436802433e-07, - -18.516391711257164, - 6.847632712434355e-16 + -36.526708415221215, + 1.0448070395921223e-15, + -4.972465404607144, + 5.6962793919164594e-08, + -4.447467508611332, + 3.163098675316197e-07, + -4.5495845967861, + -4.212952738027729e-07, + -4.972465404607144, + -5.6962793919164594e-08, + -27.17258654453949, + 7.270835057615507e-16, + -3.015784632459609, + 1.1757715577938761e-07, + -3.1548883277279924, + -6.986267676388574e-08, + -4.447467508611332, + -3.163098675316197e-07, + -3.015784632459609, + -1.1757715577938761e-07, + -18.330519646327772, + 9.826799759187112e-16, + -2.0584231769068517, + -1.6817605336703353e-07, + -4.5495845967861, + 4.212952738027729e-07, + -3.1548883277279924, + 6.986267676388574e-08, + -2.0584231769068517, + 1.6817605336703353e-07, + -18.516391007492242, + 1.0086655497080515e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json index 20e0a60e7..349f1102a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -437.7399379957508, + "energy": -437.7399380719427, "odd_energy": 0.0, "homo_energy": 1.5953, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.0651 ] ], - "lambda_ii": -27.073685361044433, + "lambda_ii": -27.073685262777865, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -434.92247723957854 + "Etot": -434.9224772914696 }, { "iteration": 2, "eff iteration": 2, - "Etot": -437.41706639612863 + "Etot": -437.41706646524506 }, { "iteration": 3, "eff iteration": 3, - "Etot": -437.69071848885665, - "delta_E": 2.4945891565500267 + "Etot": -437.6907185633264, + "delta_E": 2.4945891737755947 }, { "iteration": 4, "eff iteration": 4, - "Etot": -437.73244806982956, - "delta_E": 0.2736520927281066 + "Etot": -437.73244814520433, + "delta_E": 0.27365209808126606 }, { "iteration": 5, "eff iteration": 5, - "Etot": -437.73853413947336, - "delta_E": 0.04172958097279623 + "Etot": -437.73853421471966, + "delta_E": 0.041729581877958416 }, { "iteration": 6, "eff iteration": 6, - "Etot": -437.7397019330956, - "delta_E": 0.0060860696438269695 + "Etot": -437.7397020082649, + "delta_E": 0.006086069515346788 }, { "iteration": 7, "eff iteration": 7, - "Etot": -437.7398729114347, - "delta_E": 0.00116779362213647 + "Etot": -437.7398729865915, + "delta_E": 0.0011677935453771016 }, { "iteration": 8, "eff iteration": 8, - "Etot": -437.7399310319041, - "delta_E": 0.00017097833917228134 + "Etot": -437.73993110705106, + "delta_E": 0.0001709783266046275 }, { "iteration": 9, "eff iteration": 9, - "Etot": -437.7399450865387, - "delta_E": 5.812046931980191e-05 + "Etot": -437.7399451616796, + "delta_E": 5.81204594590277e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -437.73994680236694, - "delta_E": 1.4054634767496495e-05 + "Etot": -437.73994687750576, + "delta_E": 1.4054628483669852e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -437.7399479456352, - "delta_E": 1.7158282473158019e-06 + "Etot": -437.7399480207748, + "delta_E": 1.7158263138307038e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -437.73994846007986, - "delta_E": 1.1432682008632868e-06 + "Etot": -437.73994853522106, + "delta_E": 1.143269070931585e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -28.438188834933694, - 1.2660623833818125e-15, - -4.873040244887475e-05, - -2.391396785601497e-12, - -3.5684473309442817, - -1.0872583432563469e-07, - -3.650551901619428, - -6.222436711702416e-07, - 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-3.5684458351487067, + -1.474406178608287e-07, + -3.9559011725258446, + -1.2771406037197495e-07, + -17.40382875526699, + 2.776202797109353e-16, + -2.3141889092840464, + -1.3888925302504431e-07, + -3.650554276495393, + 3.679469040168329e-07, + -4.141090983941713, + 5.234221114168039e-08, + -2.3141889092840464, + 1.3888925302504431e-07, + -17.619048939825582, + 1.2804079336454953e-16 ] ] }, @@ -356,38 +356,38 @@ ], "complex128", [ - -28.974660713100793, - 3.2904272637135133e-16, - -4.978007100710002, - -1.4096603270222836e-08, - -3.4033106272728575, - -9.721313352335489e-08, - -3.480876668772335, - -6.023670701168934e-07, - -4.978007100710002, - 1.4096603270222836e-08, - -33.585192089851994, - 1.797561272666505e-15, - -4.070288793680311, - -2.670678751221767e-07, - -4.262222544082984, - -4.2977665944611317e-07, - -3.4033106272728575, - 9.721313352335489e-08, - -4.070288793680311, - 2.670678751221767e-07, - -18.11431328063243, - -5.2686542518028935e-17, - -2.1452311831300537, - 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+450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json index 6be7d0c74..44295bd19 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.4972782568379, + "energy": -447.49728392496917, "odd_energy": 0.0, "homo_energy": 0.5659, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -33.3996, - -23.0247, + -33.3999, + -23.0249, NaN, 0.5659 ], [ - -37.1419, - -23.9007, - -19.8912, - -16.3418 + -37.1421, + -23.9008, + -19.8914, + -16.3419 ] ], - "lambda_ii": -16.900682931076144, + "lambda_ii": -16.900835327734217, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.6352758293044 + "Etot": -444.63527584388646 }, { "iteration": 2, "eff iteration": 2, - "Etot": -447.1110724030012 + "Etot": -447.1110726287243 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.4385247218783, - "delta_E": 2.4757965736968863 + "Etot": -447.4385249905581, + "delta_E": 2.4757967848379048 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.48879623760035, - "delta_E": 0.3274523188770999 + "Etot": -447.48879650494234, + "delta_E": 0.3274523618338069 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.49547035825117, - "delta_E": 0.05027151572204199 + "Etot": -447.4954706229117, + "delta_E": 0.05027151438416709 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.49690035238956, - 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iteration": 12, - "Etot": -447.49728277109136, - "delta_E": 4.382411256358861e-07 + "Etot": -447.497282707306, + "delta_E": 1.5489275888049551e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -28.378187014774973, - 2.081669558509567e-15, - -4.267057348556818, - -2.7898611314965655e-07, - -4.2725357797309164e-05, - -1.1810766580206794e-12, - -3.6995858931511014, - -6.463629411792745e-07, - -4.267057348556818, - 2.7898611314965655e-07, - -26.39155263879405, - 1.219170246133585e-15, - -3.9393308264095836e-05, - -8.547639972858179e-13, - -3.461550205753859, - -2.43264216883324e-07, - -4.2725357797309164e-05, - 1.1810766580206794e-12, - -3.9393308264095836e-05, - 8.547639972858179e-13, - -0.00016900682931076153, - 4.712236248712224e-21, - -3.1248372996103337, - -1.6534065118393705e-07, - -3.6995858931511014, - 6.463629411792745e-07, - -3.461550205753859, - 2.43264216883324e-07, - -3.1248372996103337, - 1.6534065118393705e-07, - -17.481045489188887, - 2.740306798680024e-15 + 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-5.722672641145555e-08, + -4.466437393556544, + 5.00682477547995e-08, + -4.144897160140268, + 1.2670584649161483e-08, + -22.652868232042227, + 8.832240306254603e-16, + -3.3451651391436266, + -1.1188627255752288e-07, + -3.5729774276939943, + 3.8827083629153014e-07, + -3.337965993007783, + 5.722672641145555e-08, + -3.3451651391436266, + 1.1188627255752288e-07, + -18.389598074185166, + -5.160740426435095e-16 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json index d995eead5..4aa28215b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.19884582077333, + "energy": -447.19884535001637, "odd_energy": 0.0, "homo_energy": -15.7305, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.2947 ] ], - "lambda_ii": -17.242485738402294, + "lambda_ii": -17.24248612200596, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.29502800842624 + "Etot": -444.2950277422598 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.8088249403758 + "Etot": -446.80882450308013 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.13990698576544, - "delta_E": 2.5137969319494764 + "Etot": -447.1399065086391, + "delta_E": 2.5137967608204033 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.1903510090014, - "delta_E": 0.331082045389649 + "Etot": -447.19035053395316, + "delta_E": 0.3310820055589859 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.19703128095745, - "delta_E": 0.050444023235933604 + "Etot": -447.19703080887393, + "delta_E": 0.05044402531413774 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.19845848481634, - "delta_E": 0.00668027195616918 + "Etot": -447.1984580137372, + "delta_E": 0.006680274920588496 }, { "iteration": 7, "eff iteration": 7, - "Etot": -447.19877052993525, - "delta_E": 0.0014272038588882202 + "Etot": -447.19877005904846, + "delta_E": 0.0014272048633337333 }, { "iteration": 8, "eff iteration": 8, - "Etot": -447.1988141131823, - "delta_E": 0.0003120451188782618 + "Etot": -447.1988136423231, + "delta_E": 0.00031204531116336975 }, { "iteration": 9, "eff iteration": 9, - "Etot": -447.19883617398403, - "delta_E": 4.3583247205453325e-05 + "Etot": -447.19883570310276, + "delta_E": 4.358327466094235e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -447.1988408867897, - "delta_E": 2.2060801708437452e-05 + "Etot": -447.19884041590547, + "delta_E": 2.2060779860055706e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -447.19884438189393, - "delta_E": 4.712805675936321e-06 + "Etot": -447.1988439110055, + "delta_E": 4.712802485685922e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -447.19884515572744, - "delta_E": 3.4951041953302974e-06 + "Etot": -447.19884468483826, + "delta_E": 3.495100135011682e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -447.1988451762244, - "delta_E": 7.738334299183171e-07 + "Etot": -447.19884470533736, + "delta_E": 7.738326565242833e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -28.32454471634164, - 1.1066953981926395e-15, - -4.245869448524917, - -2.527840907447817e-07, - -3.5884445440218076, - -1.0706645730091022e-07, - -4.378850300393527e-05, - -6.592230288271575e-12, - -4.245869448524917, - 2.527840907447817e-07, - -26.34457613881953, - 6.142074312822992e-16, - -3.282554461987259, - -9.860831929240345e-08, - -4.1017585333968866e-05, - -2.2396752228391575e-12, - 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-4.3788526632458184e-05, + 4.419245701350283e-12, + -4.101759752437509e-05, + 8.206821379127671e-13, + -3.116234611118725e-05, + 1.6844798074425495e-12, + -0.0001724248612200596, + 1.7044699447845094e-20 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -29.044670887229966, - 1.2502097386475324e-15, - -4.101675570287643, - -2.3877325295812736e-07, - -3.4351042330690373, - -9.082861639424324e-08, - -4.525021336795332, - -4.766425942863586e-07, - -4.101675570287643, - 2.3877325295812736e-07, - -27.055298499152293, - -1.6787311624169432e-16, - -3.1334954781882134, - -9.775719728205336e-08, - -4.268862223784425, - -1.2222111653056364e-07, - -3.4351042330690373, - 9.082861639424324e-08, - -3.1334954781882134, - 9.775719728205336e-08, - -18.144988065324405, - 8.941893831300286e-16, - -3.27252416144025, - -5.333191087331898e-08, - -4.525021336795332, - 4.766425942863586e-07, - -4.268862223784425, - 1.2222111653056364e-07, - -3.27252416144025, - 5.333191087331898e-08, - -23.032845959787373, - 8.503568067938279e-16 + -29.044671179853573, + 8.894130082905061e-16, + -4.1016753918263635, + -6.875184260814372e-08, + -3.4351028071472074, + 1.710823451870919e-07, + -4.525023566606883, + -4.306220611874673e-07, + -4.1016753918263635, + 6.875184260814372e-08, + -27.055298706817897, + 1.96481795570686e-15, + -3.13349372954751, + 9.265475906113181e-08, + -4.268863387975804, + -1.7373932287872778e-07, + -3.4351028071472074, + -1.710823451870919e-07, + -3.13349372954751, + -9.265475906113181e-08, + -18.144987809455007, + 1.3430597433221475e-15, + -3.2725244797446456, + -2.0976180020510361e-07, + -4.525023566606883, + 4.306220611874673e-07, + -4.268863387975804, + 1.7373932287872778e-07, + -3.2725244797446456, + 2.0976180020510361e-07, + -23.032846281358264, + 3.553385931212882e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json index ac878f0ac..2fc2a5012 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.4851 ] ], - "lambda_ii": -1.742585913357698, + "lambda_ii": -1.7425859133582375, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.47695013126526 + "Etot": -462.4769501312658 }, { "iteration": 2, "eff iteration": 2, - "Etot": -462.4913950293522 + "Etot": -462.49139502945263 }, { "iteration": 3, "eff iteration": 3, - "Etot": -462.49451833316914, - "delta_E": 0.014444898087066931 + "Etot": -462.49451833330846, + "delta_E": 0.01444489818702822 }, { "iteration": 4, "eff iteration": 4, - "Etot": -462.49537659899426, - "delta_E": 0.0031233038168530978 + "Etot": -462.49537659914284, + "delta_E": 0.003123303855619524 }, { "iteration": 5, "eff iteration": 5, - "Etot": -462.49562418355623, - "delta_E": 0.0008582658250834422 + "Etot": -462.4956241837081, + "delta_E": 0.0008582658344608387 }, { "iteration": 6, "eff iteration": 6, - "Etot": -462.4956885918298, - "delta_E": 0.000247584561906177 + "Etot": -462.49568859198325, + "delta_E": 0.0002475845652897765 }, { "iteration": 7, "eff iteration": 7, - "Etot": -462.4957165704905, - "delta_E": 6.440827360113891e-05 + "Etot": -462.49571657064513, + "delta_E": 6.44082750512526e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -462.4957314541956, - "delta_E": 2.7978660778760212e-05 + "Etot": -462.4957314543496, + "delta_E": 2.7978661842178375e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -462.4957349007645, - "delta_E": 1.4883705063555863e-05 + "Etot": -462.49573490091905, + "delta_E": 1.4883704676858967e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -462.49573642968505, - "delta_E": 3.44656898194122e-06 + "Etot": -462.4957364298399, + "delta_E": 3.4465693686383867e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -462.4957374684739, - "delta_E": 1.5289205615695621e-06 + "Etot": -462.4957374686282, + "delta_E": 1.5289209482665654e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -20.68959418988643, - 8.796076318895725e-16, - -4.324190598157296, - -2.520524546526501e-07, - -3.806193097864987, - -1.267976777615133e-07, - -3.917190088840738, - -6.095017741340079e-07, - -0.013134874612798336, - -1.298922555167032e-06, - -4.324190598157296, - 2.520524546526501e-07, - -19.157055225077674, - 8.392604759941943e-16, - -3.522785663470799, - -9.586911137045252e-08, - -3.7051687720351727, - -2.407527448401451e-07, - 0.009927474140414056, - 5.304365589128151e-07, - -3.806193097864987, - 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-20.60081921280479, - 9.252407152355214e-16, - -4.335172927037718, - -2.475089917479699e-07, - -3.7923511493010023, - -1.274412923185025e-07, - -3.914325272208611, - -6.092391343642683e-07, - -4.335172927037718, - 2.475089917479699e-07, - -19.147055117848698, - 1.0657304845978896e-15, - -3.534351580248624, - -9.52191055917776e-08, - -3.720161143618623, - -2.4180157662708126e-07, - -3.7923511493010023, - 1.274412923185025e-07, - -3.534351580248624, - 9.52191055917776e-08, - -10.141379743236675, - 1.3606082013396041e-15, - -2.799436220499472, - -1.3534533855802666e-07, - -3.914325272208611, - 6.092391343642683e-07, - -3.720161143618623, - 2.4180157662708126e-07, - -2.799436220499472, - 1.3534533855802666e-07, - -10.436340484460581, - 1.9444125406622664e-15 + -20.60081905760205, + 5.721077851236836e-16, + -4.335172757986358, + -1.1303737110076412e-07, + -3.79234976952273, + 1.0827474118644756e-07, + -3.9143274592293316, + -3.794935657915514e-07, + -4.335172757986358, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json index 2f572ec1b..db9608ed3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05036865637695, - 3.540316980405868e-17, - 13.923345009098904, - -0.5198297676039029, - 8.957108943692337, - -0.7788164529470554, + -2.3602113202705795e-16, + 13.923345009098908, + -0.5198297676039015, + 8.95710894369234, + -0.7788164529470549, 7.524551177668037, - 1.876192044831081, - 6.223310987677914, - -1.0934283617265235, - 13.923345009098904, - 0.5198297676039029, - 162.83942793311715, - 2.950264150338223e-17, - 4.938177842737863, - 0.12271137168313886, - 3.5543784915081593, - 0.20484938239401113, - 2.243586268589198, - -0.3109156594591068, - 8.957108943692337, - 0.7788164529470554, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json index bb295401f..515263705 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -459.47332154808174, - "odd_energy": 1.7950752346911953, + "energy": -459.4733215562451, + "odd_energy": 1.7950752265277803, "homo_energy": -11.916, "lumo_energy": -1.0567, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -459.47332154779684 + "Etot": -459.4733215554435 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.973815248904636 + "Etot": 2.973815248903547 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.78120389579899, 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-0.012127361297085235, - 2.867006611995281e-17, - -1.6338972991507041, - 1.6719294404157078e-06, + -0.012127361296778718, + 1.8835304573082168e-19, + -1.6338972991507497, + 1.6719320258800597e-06, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507041, - -1.6719294404157078e-06, - 1.4990349857495144, - 1.1600906730661808e-16 + -1.6338972991507497, + -1.6719320258800597e-06, + 1.4990349857485692, + 2.2077137797653037e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -21.11769503444666, - 9.479468403375316e-16, - -4.359599859963915, - -2.659077129113349e-07, - -3.843635723697941, - -1.359946827452439e-07, - -3.9402309347215745, - -6.243424097155669e-07, + -21.11769488699433, + 1.6673162191490515e-16, + -4.359599682838153, + -1.0446365045097245e-07, + -3.843634306006494, + 1.1293005327677715e-07, + -3.940233178886849, + -3.782200995174229e-07, 0.0, 0.0, 0.0, 0.0, - -4.359599859963915, - 2.659077129113349e-07, - -19.28709940393377, - -4.1283931782851584e-16, - -3.5048325862350223, - -9.137999401737206e-08, - -3.6666321715501327, - -2.4069301484583947e-07, + -4.359599682838153, + 1.0446365045097245e-07, + -19.287099342941726, + -1.1457974612250102e-16, + -3.5048307966860417, + 8.966748784009905e-08, + -3.6666333439897447, + -6.591926521852197e-08, 0.0, 0.0, 0.0, 0.0, - -3.843635723697941, - 1.359946827452439e-07, - -3.5048325862350223, - 9.137999401737206e-08, - -10.351728057442937, - 8.925814045352727e-17, - -2.757102463051652, - -1.374329486114452e-07, + -3.843634306006494, + -1.1293005327677715e-07, + -3.5048307966860417, + -8.966748784009905e-08, + -10.35172788190181, + 9.988971776578809e-16, + -2.757102596560418, + -1.4464211813878676e-07, 0.0, 0.0, 0.0, 0.0, - -3.9402309347215745, - 6.243424097155669e-07, - -3.6666321715501327, - 2.4069301484583947e-07, - -2.757102463051652, - 1.374329486114452e-07, - -10.612394554732939, - 7.747358275065914e-17, + -3.940233178886849, + 3.782200995174229e-07, + -3.6666333439897447, + 6.591926521852197e-08, + -2.757102596560418, + 1.4464211813878676e-07, + -10.612394938718472, + 1.5461775475159776e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.012127361297247135, - 4.454204022541108e-17, - -1.6338972991507728, - 1.67192944036505e-06, + -0.012127361296990049, + 2.0632761650027736e-17, + -1.6338972991507532, + 1.671932025897279e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507728, - -1.67192944036505e-06, - 1.4990349857495393, - 5.708877726121586e-17 + -1.6338972991507532, + -1.671932025897279e-06, + 1.4990349857486174, + 1.5203944284911954e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json index e39bb8e95..abc6595ef 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.6099 ] ], - "lambda_ii": 0.9781106492272724, + "lambda_ii": 0.9781106484237011, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -460.4604419130289 + "Etot": -460.4604419130292 }, { "iteration": 2, "eff iteration": 2, - "Etot": -460.5646431870423 + "Etot": -460.56464318650984 }, { "iteration": 3, "eff iteration": 3, - "Etot": -460.5827564882392, - "delta_E": 0.10420127401344681 + "Etot": -460.5827564875021, + "delta_E": 0.10420127348077036 }, { "iteration": 4, "eff iteration": 4, - "Etot": -460.58729391129117, - "delta_E": 0.018113301196783435 + "Etot": -460.58729391047785, + "delta_E": 0.018113300992123896 }, { "iteration": 5, "eff iteration": 5, - "Etot": -460.58863242781814, - "delta_E": 0.004537423052087247 + "Etot": -460.58863242696316, + "delta_E": 0.004537422975907889 }, { "iteration": 6, "eff iteration": 6, - "Etot": -460.5890175671977, - "delta_E": 0.001338516526946932 + "Etot": -460.5890175663245, + "delta_E": 0.0013385164852803167 }, { "iteration": 7, "eff iteration": 7, - "Etot": -460.58910605860086, - "delta_E": 0.00038513937955348657 + "Etot": -460.5891060577282, + "delta_E": 0.0003851393611853671 }, { "iteration": 8, "eff iteration": 8, - "Etot": -460.5891616719162, - "delta_E": 8.849140300069418e-05 + "Etot": -460.5891616710465, + "delta_E": 8.849140367741408e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -460.5891816564278, - "delta_E": 5.5613315499417754e-05 + "Etot": -460.5891816555614, + "delta_E": 5.561331849632174e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -460.5891889209813, - "delta_E": 1.9984511607891702e-05 + "Etot": -460.5891889201149, + "delta_E": 1.99845147981421e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -460.5891926983497, - "delta_E": 7.2645533003035015e-06 + "Etot": -460.58919269748355, + "delta_E": 7.26455339697793e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -460.5891936158928, - "delta_E": 3.7773684666498583e-06 + "Etot": -460.58919361502745, + "delta_E": 3.7773686599984417e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -20.180873486527304, - 5.112995360285081e-16, - -4.317139189156941, - -3.0727836097617097e-07, - -3.933043484769939, - -1.3790781024922183e-07, - -3.9924308854564488, - -6.232521634203145e-07, - -0.007055700549277785, - -2.353103359874315e-06, - -4.317139189156941, - 3.0727836097617097e-07, - -17.500124139535444, - 2.78090982255429e-16, - -3.453843284672758, - -7.25641204326397e-08, - -3.5298131519420743, - -2.1882626155152462e-07, - 0.010893714901374873, - 2.2722787601599506e-06, - -3.933043484769939, - 1.3790781024922183e-07, - -3.453843284672758, - 7.25641204326397e-08, - -9.422708301780132, - 1.934737005865575e-15, - -2.8322921084264285, - -1.546549593850213e-07, - -0.028814243917080602, - 1.1371272496739593e-06, - -3.9924308854564488, - 6.232521634203145e-07, - -3.5298131519420743, - 2.1882626155152462e-07, - -2.8322921084264285, - 1.546549593850213e-07, - -9.58428594895362, - 5.531493184117418e-16, - -0.04280898398770941, - -1.9159591511978416e-06, - -0.007055700549277785, - 2.353103359874315e-06, - 0.010893714901374873, - -2.2722787601599506e-06, - -0.028814243917080602, - -1.1371272496739593e-06, - -0.04280898398770941, - 1.9159591511978416e-06, - 0.9781106492272724, - -4.360282973751826e-17 + -20.180873338203114, + 1.6259879415120576e-15, + -4.31713899567526, + -8.622386630508902e-08, + -3.933042083479383, + 1.1103532213998002e-07, + -3.9924331025068582, + -3.68419114783587e-07, + -0.007055693373242852, + -2.354598652614215e-06, + -4.31713899567526, + 8.622386630508902e-08, + -17.50012410659389, + 1.276545840876305e-15, + -3.453841626898859, + 6.774490076199178e-08, + -3.5298142280685685, + -7.81022398178069e-08, + 0.010893715332284924, + 2.269403763895332e-06, + -3.933042083479383, + -1.1103532213998002e-07, + -3.453841626898859, + -6.774490076199178e-08, + -9.422708201856635, + 6.061191557951588e-16, + -2.8322922288442443, + -1.5595150542212599e-07, + -0.028814268516500218, + 1.1364943452641707e-06, + -3.9924331025068582, + 3.68419114783587e-07, + -3.5298142280685685, + 7.81022398178069e-08, + -2.8322922288442443, + 1.5595150542212599e-07, + -9.584286234556595, + 6.990776412900299e-16, + -0.042808968350953304, + -1.916331872910537e-06, + -0.007055693373242852, + 2.354598652614215e-06, + 0.010893715332284924, + -2.269403763895332e-06, + -0.028814268516500218, + -1.1364943452641707e-06, + -0.042808968350953304, + 1.916331872910537e-06, + 0.9781106484237011, + 1.4763421444495244e-16 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -20.13461994012809, - 1.840174812807309e-15, - -4.348391301753514, - -3.135256575711697e-07, - -3.9343313636495605, - -1.4414605403308803e-07, - -3.9994363670975135, - -6.355782330655978e-07, - -4.348391301753514, - 3.135256575711697e-07, - -17.23640946093868, - -4.700035612314709e-16, - -3.4608033463204873, - -6.094000907948473e-08, - -3.498803979042486, - -2.1611384189149805e-07, - -3.9343313636495605, - 1.4414605403308803e-07, - -3.4608033463204873, - 6.094000907948473e-08, - -9.366194250723305, - 1.1263335216091826e-15, - -2.8327190555034405, - -1.4453893321771088e-07, - -3.9994363670975135, - 6.355782330655978e-07, - -3.498803979042486, - 2.1611384189149805e-07, - -2.8327190555034405, - 1.4453893321771088e-07, - -9.5220502577983, - 5.80040519665047e-16 + -20.134619792726134, + 8.475140780971201e-16, + -4.348391101989842, + -7.86044871476896e-08, + -3.934329956117429, + 1.0594354537821313e-07, + -3.9994385918778304, + -3.7726807415150676e-07, + -4.348391101989842, + 7.86044871476896e-08, + -17.236409437213187, + 2.5690119989811524e-16, + -3.4608017179015613, + 7.251397336188395e-08, + -3.498805026088267, + -8.174771618277382e-08, + -3.934329956117429, + -1.0594354537821313e-07, + -3.4608017179015613, + -7.251397336188395e-08, + -9.366194147028683, + 1.5312886984290313e-15, + -2.832719181007333, + -1.4458537319282236e-07, + -3.9994385918778304, + 3.7726807415150676e-07, + -3.498805026088267, + 8.174771618277382e-08, + -2.832719181007333, + 1.4458537319282236e-07, + -9.522050536892431, + -8.329456407699704e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json index 658151dc6..7cdf08783 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05036865637695, - 3.540316980405868e-17, - 13.923345009098904, - -0.5198297676039029, - 8.957108943692337, - -0.7788164529470554, + -2.3602113202705795e-16, + 13.923345009098908, + -0.5198297676039015, + 8.95710894369234, + -0.7788164529470549, 7.524551177668037, - 1.876192044831081, - 6.223310987677914, - -1.0934283617265235, - 13.923345009098904, - 0.5198297676039029, - 162.83942793311715, - 2.950264150338223e-17, - 4.938177842737863, - 0.12271137168313886, - 3.5543784915081593, - 0.20484938239401113, - 2.243586268589198, - -0.3109156594591068, - 8.957108943692337, - 0.7788164529470554, - 4.938177842737863, - -0.12271137168313886, + 1.8761920448310798, + 6.223310987677909, + -1.0934283617265212, + 13.923345009098908, + 0.5198297676039015, + 162.8394279331172, + 1.1801056601352897e-17, + 4.938177842737866, + 0.1227113716831381, + 3.5543784915081655, + 0.20484938239401376, + 2.2435862685891945, + -0.3109156594591096, + 8.95710894369234, + 0.7788164529470549, + 4.938177842737866, + -0.1227113716831381, 156.28579272329154, - 6.962623394798208e-16, - 1.957833430341755, - -0.17866679158446927, - 1.044713383946642, - -1.2088813300689494, + 2.3602113202705795e-16, + 1.9578334303417546, + -0.1786667915844702, + 1.044713383946645, + -1.208881330068949, 7.524551177668037, - -1.876192044831081, - 3.5543784915081593, - -0.20484938239401113, - 1.957833430341755, - 0.17866679158446927, + -1.8761920448310798, + 3.5543784915081655, + -0.20484938239401376, + 1.9578334303417546, + 0.1786667915844702, 157.0607592659531, - 1.6521479241894055e-16, - 2.442725673335328, - -0.053871760692272945, - 6.223310987677914, - 1.0934283617265235, - 2.243586268589198, - 0.3109156594591068, - 1.044713383946642, - 1.2088813300689494, - 2.442725673335328, - 0.053871760692272945, + 1.5341373581758765e-16, + 2.4427256733353286, + -0.05387176069227257, + 6.223310987677909, + 1.0934283617265212, + 2.2435862685891945, + 0.3109156594591096, + 1.044713383946645, + 1.208881330068949, + 2.4427256733353286, + 0.05387176069227257, 157.80868972817345, - 3.894348678446456e-16 + 9.204824149055259e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.58367735378772, - 4.956443772568216e-16, + 9.676866413109377e-16, 14.669741725422963, 0.5481640067740982, 9.414751221004355, - -0.9647991299846711, - 7.0463437384663985, - 0.46709943666862325, + -0.9647991299846714, + 7.046343738466405, + 0.46709943666862436, 14.669741725422963, -0.5481640067740982, - 163.49672998852716, - 3.0682747163517545e-16, + 163.49672998852714, + 3.894348678446456e-16, 4.9112284945685944, - 0.5136460457811174, + 0.5136460457811177, 3.8719687390322983, - -0.14699612247874713, + -0.14699612247874616, 9.414751221004355, - 0.9647991299846711, + 0.9647991299846714, 4.9112284945685944, - -0.5136460457811174, + -0.5136460457811177, 157.97905885385, - -1.4161267921623475e-16, - 2.9354352718531866, - 1.9089739656484974, - 7.0463437384663985, - -0.46709943666862325, + -3.540316980405868e-16, + 2.9354352718531893, + 1.9089739656485005, + 7.046343738466405, + -0.46709943666862436, 3.8719687390322983, - 0.14699612247874713, - 2.9354352718531866, - -1.9089739656484974, - 156.46737659898798, - -3.304295848378811e-16 + 0.14699612247874616, + 2.9354352718531893, + -1.9089739656485005, + 156.46737659898804, + -7.90670792290644e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json index dda70944c..6975bff1e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -459.47332154808174, - "odd_energy": 1.7950752346911953, + "energy": -459.4733215562451, + "odd_energy": 1.7950752265277803, "homo_energy": -11.916, "lumo_energy": -1.0567, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -459.47332154779684 + "Etot": -459.4733215554435 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.973815248904636 + "Etot": 2.973815248903547 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.78120389579899, - 1.1707326426587012e-15, - -4.676829457982511, - -2.6313885203322077e-07, - -4.162006514845254, 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.2683967830369 + "Etot": -461.2683967830366 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.795897362576823 + "Etot": 5.795897362576551 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -27.366640067877483, - 1.168862257299231e-15, - -4.359599859963923, - -2.6590771329002423e-07, - -3.843635723697944, - -1.3599468211489505e-07, - -3.940230934721577, - -6.243424090244742e-07, + -27.366635575278035, + -3.3671613221671505e-16, + -4.35959968283815, + -1.0446365115534292e-07, + -3.8436343060064915, + 1.1293005335318825e-07, + -3.940233178886846, + -3.782200997512522e-07, 0.0, 0.0, 0.0, 0.0, - -4.359599859963923, - 2.6590771329002423e-07, - -25.25146771371492, - 8.706695505868195e-17, - -3.504832586235025, - -9.137999413192863e-08, - -3.666632171550138, - -2.406930161833579e-07, + -4.35959968283815, + 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1.3743294856164222e-07, - -10.612394554732946, - -3.292997366682463e-16, + -3.940233178886849, + 3.7822009960128264e-07, + -3.6666333439897447, + 6.591926549252637e-08, + -2.757102596560418, + 1.4464211801796433e-07, + -10.61239493871847, + 1.1524083200009703e-15, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.012127361297085235, - 2.867006611995281e-17, - -1.6338972991507041, - 1.6719294404157078e-06, + -0.012127361296778718, + 1.8835304573082168e-19, + -1.6338972991507497, + 1.6719320258800597e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507041, - -1.6719294404157078e-06, - 1.4990349857495144, - 1.1600906730661808e-16 + -1.6338972991507497, + -1.6719320258800597e-06, + 1.4990349857485692, + 2.2077137797653037e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -21.11769503444666, - 9.479468403375316e-16, - -4.359599859963915, - -2.659077129113349e-07, - -3.843635723697941, - -1.359946827452439e-07, - -3.9402309347215745, - 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-2.757102596560418, + -1.4464211813878676e-07, 0.0, 0.0, 0.0, 0.0, - -3.9402309347215745, - 6.243424097155669e-07, - -3.6666321715501327, - 2.4069301484583947e-07, - -2.757102463051652, - 1.374329486114452e-07, - -10.612394554732939, - 7.747358275065914e-17, + -3.940233178886849, + 3.782200995174229e-07, + -3.6666333439897447, + 6.591926521852197e-08, + -2.757102596560418, + 1.4464211813878676e-07, + -10.612394938718472, + 1.5461775475159776e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.012127361297247135, - 4.454204022541108e-17, - -1.6338972991507728, - 1.67192944036505e-06, + -0.012127361296990049, + 2.0632761650027736e-17, + -1.6338972991507532, + 1.671932025897279e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507728, - -1.67192944036505e-06, - 1.4990349857495393, - 5.708877726121586e-17 + -1.6338972991507532, + -1.671932025897279e-06, + 1.4990349857486174, + 1.5203944284911954e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5830443276849316, - 0.5973050278507956, - 0.5593443332548362, - 0.5585265475819623, - 0.3829454947255014, - 0.44708068000315226 + 0.5830439250785282, + 0.5973050257804516, + 0.5593437258414149, + 0.5585265641448023, + 0.38294549472534056, + 0.4470806800035439 ], [ - 0.5830443276849316, - 0.5973050278507956, - 0.5593443332548362, - 0.5585265475819623, - 0.3829454947255014, - 0.44708068000315226 + 0.5830439250785282, + 0.5973050257804516, + 0.5593437258414149, + 0.5585265641448023, + 0.38294549472534056, + 0.4470806800035439 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json index f3b060a3d..63d407bd0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.87972799817888, - 2.8322535843246945e-16, - 13.747747503124073, - -0.5172395540200145, + 1.1211003771285252e-16, + 13.747747503124078, + -0.5172395540200134, 8.834720072437621, - -0.7841251290621338, + -0.7841251290621352, 7.429740918427324, - 1.879293625688904, - 13.747747503124073, - 0.5172395540200145, - 162.94014918284537, - -1.8586664147130814e-16, - 4.883731110633406, - 0.12497453828558161, - 3.515909350253439, - 0.20437353560799953, + 1.8792936256889046, + 13.747747503124078, + 0.5172395540200134, + 162.9401491828454, + -8.260739620947026e-17, + 4.883731110633409, + 0.12497453828558024, + 3.515909350253442, + 0.20437353560799856, 8.834720072437621, - 0.7841251290621338, - 4.883731110633406, - -0.12497453828558161, + 0.7841251290621352, + 4.883731110633409, + -0.12497453828558024, 156.44748794204475, - 3.304295848378811e-16, - 1.9286306767279624, - -0.18729597960943564, + -1.9176716977198456e-16, + 1.9286306767279617, + -0.18729597960943867, 7.429740918427324, - -1.879293625688904, - 3.515909350253439, - -0.20437353560799953, - 1.9286306767279624, - 0.18729597960943564, + -1.8792936256889046, + 3.515909350253442, + -0.20437353560799856, + 1.9286306767279617, + 0.18729597960943867, 157.22161755850868, - 2.7142430183111665e-16 + -9.440845281082317e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.85441829730476, - 1.1801056601352897e-16, - 12.965677154229454, - 1.0936933266820128, + 2.8322535843246945e-16, + 12.965677154229448, + 1.0936933266820137, 9.392537243210958, 0.27849104402246216, - 7.3661114968677674, - 0.9225709866768373, - 12.965677154229454, - -1.0936933266820128, + 7.366111496867774, + 0.9225709866768377, + 12.965677154229448, + -1.0936933266820137, 163.81524648870607, - 5.9005283006764484e-18, - 5.4822065111186635, - 0.7516866899439126, - 3.744756826359655, - -1.4995798266814617, + -1.8881690562164635e-16, + 5.482206511118666, + 0.7516866899439147, + 3.7447568263596573, + -1.4995798266814622, 9.392537243210958, -0.27849104402246216, - 5.4822065111186635, - -0.7516866899439126, - 159.64485462123224, - 3.304295848378811e-16, - 2.463491785332088, - -0.06431051032672506, - 7.3661114968677674, - -0.9225709866768373, - 3.744756826359655, - 1.4995798266814617, - 2.463491785332088, - 0.06431051032672506, + 5.482206511118666, + -0.7516866899439147, + 159.6448546212322, + -8.260739620947026e-17, + 2.4634917853320855, + -0.0643105103267234, + 7.366111496867774, + -0.9225709866768377, + 3.7447568263596573, + 1.4995798266814622, + 2.4634917853320855, + 0.0643105103267234, 156.5485913030116, - 4.720422640541159e-17 + 2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json index 0221287f6..faffa9d8c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -461.26839700333556 + "Etot": -461.26839700333585 }, { "iteration": 3, "eff iteration": 3, "Etot": -461.2683970469274, - "delta_E": 2.2029887698327886e-07 + "delta_E": 2.202990703317914e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -461.26839706570786, - "delta_E": 4.359177532491594e-08 + "Etot": -461.2683970657077, + "delta_E": 4.35916786506624e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -461.2683970691311, - "delta_E": 1.8780424279341652e-08 + "Etot": -461.26839706913137, + "delta_E": 1.878023093083023e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -461.2683970698321, - "delta_E": 3.4232353935681145e-09 + "Etot": -461.26839706983014, + "delta_E": 3.4235254163349752e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.9725356992448693 + "Etot": 2.97253572502439 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -21.118525810688386, - 1.290587416379671e-15, - -4.359603749515599, - -2.659061391936798e-07, - -3.8436560188751963, - -1.3596816424399758e-07, - -3.940255038218825, - -6.243645685424924e-07, + -21.118525618569603, + 6.005929814237454e-16, + -4.359603574258041, + -1.0445933639884402e-07, + -3.8436546001697387, + 1.1294981765558612e-07, + -3.940257281076832, + -3.7824964755763946e-07, 0.0, 0.0, 0.0, 0.0, - -4.359603749515599, - 2.659061391936798e-07, - -19.287879818429502, - 7.551555093201591e-16, - -3.50485950690178, - -9.137161207813294e-08, - -3.6666629712300334, - -2.406853687152565e-07, + -4.359603574258041, + 1.0445933639884402e-07, + -19.287879718582836, + -2.2141072998795387e-17, + -3.504857716042326, + 8.966693857558025e-08, + -3.666664142148905, + -6.59212270152677e-08, 0.0, 0.0, 0.0, 0.0, - -3.8436560188751963, - 1.3596816424399758e-07, - -3.50485950690178, - 9.137161207813294e-08, - -10.352698933081118, - 5.28716768154878e-16, - -2.757158672487492, - -1.374294998813921e-07, + -3.8436546001697387, + -1.1294981765558612e-07, + -3.504857716042326, + -8.966693857558025e-08, + -10.352698708826713, + 5.748113592294533e-16, + -2.7571587986222075, + -1.4463903558058227e-07, 0.0, 0.0, 0.0, 0.0, - -3.940255038218825, - 6.243645685424924e-07, - -3.6666629712300334, - 2.406853687152565e-07, - -2.757158672487492, - 1.374294998813921e-07, - -10.613374085436824, - 1.2356149435985196e-15, + -3.940257281076832, + 3.7824964755763946e-07, + -3.666664142148905, + 6.59212270152677e-08, + -2.7571587986222075, + 1.4463903558058227e-07, + -10.613374417397504, + 1.1262989256924418e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.012486835175994688, - 4.1637209944911224e-17, - -1.6338920029718935, - 1.670735968585428e-06, + -0.012486842258701367, + -1.710447333449263e-17, + -1.6338920043670293, + 1.6707383194231937e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.6338920029718935, - -1.670735968585428e-06, - 1.4987546847983433, - -2.6397922453449743e-17 + -1.6338920043670293, + -1.6707383194231937e-06, + 1.4987547047707608, + -1.902200097634576e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -21.118525810688396, - 1.4843612787478234e-15, - -4.359603749515595, - -2.659061382689164e-07, - -3.8436560188751963, - -1.3596816535663992e-07, - -3.940255038218822, - -6.243645687457251e-07, + -21.118525618569592, + 1.2144010346971222e-15, + -4.359603574258038, + -1.0445933650760281e-07, + -3.8436546001697356, + 1.1294981841124997e-07, + -3.940257281076832, + -3.7824964865550073e-07, 0.0, 0.0, 0.0, 0.0, - -4.359603749515595, - 2.659061382689164e-07, - -19.287879818429502, - 3.767713555218844e-16, - -3.5048595069017776, - -9.13716122127889e-08, - -3.6666629712300334, - -2.4068536777976847e-07, + -4.359603574258038, + 1.0445933650760281e-07, + -19.287879718582836, + 7.826065716010133e-16, + -3.504857716042323, + 8.966693801902033e-08, + -3.666664142148905, + -6.592122748608767e-08, 0.0, 0.0, 0.0, 0.0, - -3.8436560188751963, - 1.3596816535663992e-07, - -3.5048595069017776, - 9.13716122127889e-08, - -10.352698933081113, - 7.71032286225705e-16, - -2.7571586724874946, - -1.374294992579436e-07, + -3.8436546001697356, + -1.1294981841124997e-07, + -3.504857716042323, + -8.966693801902033e-08, + -10.352698708826711, + 7.568395420972043e-16, + -2.7571587986222044, + -1.4463903548316397e-07, 0.0, 0.0, 0.0, 0.0, - -3.940255038218822, - 6.243645687457251e-07, - -3.6666629712300334, - 2.4068536777976847e-07, - -2.7571586724874946, - 1.374294992579436e-07, - -10.61337408543682, - 1.4898598742988162e-15, + -3.940257281076832, + 3.7824964865550073e-07, + -3.666664142148905, + 6.592122748608767e-08, + -2.7571587986222044, + 1.4463903548316397e-07, + -10.613374417397505, + 1.316044541479821e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.012486835175922476, - 1.159170516217534e-16, - -1.6338920029718136, - 1.670735968638294e-06, + -0.012486842258777603, + -2.6196919501922946e-17, + -1.6338920043670468, + 1.6707383194107425e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.6338920029718136, - -1.670735968638294e-06, - 1.4987546847983764, - 1.1829908290408555e-16 + -1.6338920043670468, + -1.6707383194107425e-06, + 1.4987547047710068, + -1.1515537873522313e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-pw2wan.json index 9f8822322..9dd164749 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-w2kcp.json index 931888528..2742bd9c2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json index d654bbba4..9b341c5f9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann.json @@ -144,7 +144,7 @@ 3.287867 ], [ - 3.266271, + 3.266272, 3.066237, -3.367217 ] @@ -152,8 +152,8 @@ "spreads": [ 0.33179808, 0.37480723, - 0.49753493, - 0.49113235 + 0.49753491, + 0.49113237 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann_preproc.json index ada9471f7..d08c7b0d8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-pw2wan.json index 68411e485..2cee651fe 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-w2kcp.json index de7b3f450..0fca0dd2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann.json index 8a32016fc..be9b69565 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann_preproc.json index 739fed58c..7ee3cecbf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json index e128c4029..760b9e9c4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json index fbfb66436..aadaa2867 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json index 4d16ddf68..4c63d0b15 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_5-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.5264495205371006, - 0.027662408073681286, - 0.003015330846505517, - 0.004776230881712398, - 0.0015705358078237346, - 7.408367627177116e-05, - 0.00020865452978066583, - 0.3487160783950433, - 0.0038519974447858707, - -0.00023223102476638424, - 0.0006638011351526882, - -0.0008107590716487601, - -0.00021471372762379228, - 0.0003601679201935144, - 0.2526333728334231, - 0.006097667727403652, - 0.0012647127759214997, - -0.000890867965313888, - -0.0008043717109181363, - -0.0001372320201767377, - 0.00016337225296567505, - 0.15315826566133922, - 0.0008155814083935897, - 0.0005363735207412572, - -0.0008707426151981528, - -0.000535280625488309, - -7.407149281764196e-05, - 6.919102195779329e-05, - 0.11850659299372256, - 0.0023678520843617764, - 0.0007033532139193144, - -0.0005852760184207652, - -0.00028299920287433537, - -3.440602193544435e-05, - 2.6274936622042236e-05, - 0.08636200013653392, - 0.001180601235056835, - 0.00041217626224976893, - -0.00037384764762888326, - -0.00015192683433660624, - -1.6029071442589907e-05, - 1.0095412334135757e-05, - 0.2309868251131748, - 0.002378367793087883, - 5.914296078193282e-05, - 9.456182692978985e-05, - 0.00045065375996913485, - 0.0008183921519695644, - 0.00065284944575531, - 0.167342386324722, - 0.0015964532671850801, - -0.00012587784162310236, - -0.00012654842971786522, - 0.0004267881915400503, - 0.0004937445779647439, - 0.0003022949832317729, - 0.10145084702654705, - 0.0007975540290343504, - -5.368997420775835e-05, - -0.0001241986974899793, - 0.0002787404903527396, 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0.00018192912491885607, - 7.651786436498566e-05, - 7.802363785693182e-05, - 3.287941335296295e-05, - 9.485733536327513e-06, - 0.04455784158841539, - 0.0002791732811406248, - 0.00010210569742530056, - 0.00017024796769832127, - 0.00018457633315832855, - 8.436934281673112e-05, - 2.7054050573367172e-05, - 0.034476741917886605, - 0.0001704813755127172, - 0.00013266882071961408, - 0.00011666762053555808, - 9.789263225913505e-05, - 3.848786299005553e-05, - 1.07448450646079e-05, - 0.025125018912470872, - 0.00010946009728686369, - 7.775343899731303e-05, - 7.466220542094745e-05, - 5.265375361058879e-05, - 1.7745170637748005e-05, - 4.279363887073909e-06, - 0.026676465710619067, - 0.00024281080553019698, - 0.0001729822069392777, - 8.038740373713133e-05, - 5.2299154293552254e-05, - 1.7748573544543686e-05, - 4.338289075311181e-06, - 0.019440546531151758, - 0.00013084923462820239, - 0.00010134349746800316, - 5.148283869328582e-05, - 2.8241897426808782e-05, - 8.244267854719542e-06, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 4.0235537937479116 + "Etot": 4.023553793748728 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -16.465920852532193, - 5.662474630404948e-16, - -3.3886709038138156, - -6.160274150903359e-07, - 3.702093014155536, - 2.609923402861281e-06, - -3.992727765458475, - -1.1351429171819144e-06, + -16.465921176141276, + 3.051461596007694e-16, + -3.388671025164084, + -6.767712224364748e-07, + 3.702093188615242, + 2.6150337797907232e-06, + -3.992727785945235, + -1.1262681331447563e-06, 0.0, 0.0, 0.0, 0.0, - -3.3886709038138156, - 6.160274150903359e-07, - -19.578614786458036, - 6.647726948911161e-17, - 3.5714112629568953, - 1.8636513478799277e-06, - -3.476976703596017, - -3.9938498284038494e-07, + -3.388671025164084, + 6.767712224364748e-07, + -19.57861463720848, + 1.8910328418293138e-16, + 3.571411253178449, + 1.7645932548633029e-06, + 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0.47621889999552547, + -1.0840626009030972e-17, + -1.3503356310215806, + -5.712431267004754e-09, 0.0, 0.0, 0.0, @@ -364,10 +364,10 @@ 0.0, 0.0, 0.0, - -1.350335631021531, - 5.713474973541371e-09, - 1.5355579968789506, - 5.228093746918034e-16 + -1.3503356310215806, + 5.712431267004754e-09, + 1.5355579968789845, + 9.318152449225944e-18 ] ] }, @@ -379,50 +379,50 @@ ], "complex128", [ - -16.465920852532214, - 3.306548972169163e-16, - -3.3886709038138156, - -6.160274155699526e-07, - 3.702093014155536, - 2.6099234033315364e-06, - -3.9927277654584783, - -1.1351429171248055e-06, + -16.46592117614127, + 6.456258920149902e-16, + -3.3886710251640815, + -6.767712225268769e-07, + 3.702093188615239, + 2.615033780395095e-06, + -3.992727785945238, + -1.1262681328624396e-06, 0.0, 0.0, 0.0, 0.0, - -3.3886709038138156, - 6.160274155699526e-07, - -19.578614786458036, - 6.435882780521191e-16, - 3.5714112629568984, - 1.8636513480343785e-06, - -3.47697670359602, - -3.99384982610744e-07, + 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0.0, 0.0, 0.0, @@ -435,10 +435,10 @@ 0.0, 0.0, 0.0, - 0.47621889999521666, - 4.1712552288640036e-17, - -1.3503356310215568, - -5.713475033160497e-09, + 0.47621889999544714, + -4.789317921516187e-17, + -1.3503356310215642, + -5.712431310234851e-09, 0.0, 0.0, 0.0, @@ -447,10 +447,10 @@ 0.0, 0.0, 0.0, - -1.3503356310215568, - 5.713475033160497e-09, - 1.5355579968789497, - 4.996262164652196e-16 + -1.3503356310215642, + 5.712431310234851e-09, + 1.5355579968789683, + 1.137034503462416e-16 ] ] } @@ -464,50 +464,50 @@ ], "complex128", [ - -10.88345415015768, - 5.625179917035995e-16, - -3.388670903813813, - -6.160274150598421e-07, - 3.702093014155539, - 2.6099234033451474e-06, - -3.99272776545847, - -1.1351429175198522e-06, + -10.88345443229852, + 1.8242496674563587e-16, + -3.388671025164084, + -6.767712222238058e-07, + 3.702093188615237, + 2.6150337800451677e-06, + -3.9927277859452435, + -1.1262681329711446e-06, 0.0, 0.0, 0.0, 0.0, - -3.388670903813813, - 6.160274150598421e-07, - 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\ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json index f46c736b0..ed48eb99c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 3.527942623776761 + "Etot": 3.5279428733361717 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -15.458078439297305, - 1.880708312844339e-16, - -3.3886709038138156, - -6.160274152170912e-07, - 3.702093014155533, - 2.609923403028775e-06, - -3.99272776545847, - -1.1351429162452668e-06, + -15.458081005759881, + 6.924820884499082e-16, + -3.38867102516409, + -6.767712222649628e-07, + 3.7020931886152306, + 2.6150337793448154e-06, + -3.992727785945233, + -1.1262681350164992e-06, 0.0, 0.0, 0.0, 0.0, - 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4.454423482650555e-16, + 3.779427840371104, + -1.4755595204738891e-06, 0.0, 0.0, 0.0, 0.0, - -3.99272776545847, - 1.1351429169333394e-06, - -3.476976703596028, - 3.9938498419799326e-07, - 3.7794280406313354, - 1.457007448112342e-06, - -11.043583476255833, - 7.205510814659899e-16, + -3.9927277859452404, + 1.1262681342318394e-06, + -3.4769766080519693, + 3.238776921168297e-07, + 3.779427840371104, + 1.4755595204738891e-06, + -11.043583224442468, + 1.6707314011004852e-15, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.5033539233243196, - 3.9859597126324e-17, - -1.1484694116151977, - -8.443462247919015e-09, + -0.5033539233239607, + -2.206304508231699e-17, + -1.148469411615275, + -8.442432166051215e-09, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.1484694116151977, - 8.443462247919015e-09, - -0.729362443848993, - 2.4188607262011417e-16 + -1.148469411615275, + 8.442432166051215e-09, + -0.7293624438488814, + 4.062726577558808e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -10.883454150157679, - 1.8082257031571506e-16, - -3.3886709038138103, - -6.160274157111569e-07, - 3.702093014155539, - 2.609923403537257e-06, - -3.992727765458467, - -1.1351429170806654e-06, + -10.883454432298507, + 4.432072314580444e-16, + -3.388671025164084, + -6.767712222404814e-07, + 3.702093188615237, + 2.615033780079919e-06, + -3.9927277859452404, + -1.1262681343711893e-06, 0.0, 0.0, 0.0, 0.0, - -3.3886709038138103, - 6.160274157111569e-07, - -14.658854432662219, - 2.833725205038112e-16, - 3.5714112629569037, - 1.8636513482484686e-06, - -3.476976703596028, - -3.993849838804867e-07, + -3.388671025164084, + 6.767712222404814e-07, + -14.658854310675334, + 1.6095582573694823e-16, + 3.571411253178446, + 1.7645932538299707e-06, + -3.4769766080519724, + -3.2387769253629563e-07, 0.0, 0.0, 0.0, 0.0, - 3.702093014155539, - -2.609923403537257e-06, - 3.5714112629569037, - -1.8636513482484686e-06, - -16.023175789021188, - 1.0223268402320171e-16, - 3.779428040631338, - -1.4570074474976632e-06, + 3.702093188615237, + -2.615033780079919e-06, + 3.571411253178446, + -1.7645932538299707e-06, + -16.02317588068091, + 6.672019269785268e-16, + 3.779427840371104, + -1.475559520387011e-06, 0.0, 0.0, 0.0, 0.0, - -3.992727765458467, - 1.1351429170806654e-06, - -3.476976703596028, - 3.993849838804867e-07, - 3.779428040631338, - 1.4570074474976632e-06, - -11.04358347625583, - 7.457260371372105e-16, + -3.9927277859452404, + 1.1262681343711893e-06, + -3.4769766080519724, + 3.2387769253629563e-07, + 3.779427840371104, + 1.475559520387011e-06, + -11.043583224442465, + 1.41597978765211e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.5033539233242617, - 8.967862672663077e-17, - -1.1484694116152072, - -8.443462272539149e-09, + -0.5033539233242198, + 2.3010082980780185e-17, + -1.1484694116152652, + -8.442432251013879e-09, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.1484694116152072, - 8.443462272539149e-09, - -0.7293624438490055, - 2.8365740926858403e-16 + -1.1484694116152652, + 8.442432251013879e-09, + -0.7293624438488904, + 5.201675026398827e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.49167773312759255, - 0.5742272872881211, - 0.565635854539091, - 0.49083347617494766, - 0.4664600166623095, - 0.5921095628058719 + 0.4916779749927223, + 0.5742274531544829, + 0.5656361633960613, + 0.49083367852265763, + 0.46645997916696397, + 0.5921096120778306 ], [ - 0.49167773312759255, - 0.5742272872881211, - 0.565635854539091, - 0.49083347617494766, - 0.4664600166623095, - 0.5921095628058719 + 0.4916779749927223, + 0.5742274531544829, + 0.5656361633960613, + 0.49083367852265763, + 0.46645997916696397, + 0.5921096120778306 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json index a5af84cdb..c97d1717e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.70983755500137, - -2.3602113202705795e-16, + 183.70983755500134, + 2.0061796222299925e-16, 13.703819429892247, - -0.5472383175693548, + -0.547238317569353, 8.801774836232841, - -0.8137484502980402, + -0.81374845029804, 7.532072434296009, - 1.8941704721138408, + 1.894170472113841, 13.703819429892247, - 0.5472383175693548, - 162.80399371539883, - -1.026691924317702e-15, + 0.547238317569353, + 162.80399371539892, + -1.2037077733379955e-15, 4.941684022600713, - 0.14141997159845227, - 3.529146783196079, - 0.16871105477455892, + 0.14141997159845301, + 3.529146783196082, + 0.16871105477455853, 8.801774836232841, - 0.8137484502980402, + 0.81374845029804, 4.941684022600713, - -0.14141997159845227, + -0.14141997159845301, 156.3785727365604, - 4.720422640541159e-17, - 1.8913648122443245, - -0.23190388918606888, + -3.0387720748483723e-16, + 1.8913648122443232, + -0.23190388918607135, 7.532072434296009, - -1.8941704721138408, - 3.529146783196079, - -0.16871105477455892, - 1.8913648122443245, - 0.23190388918606888, - 157.1178569335633, - 0.0 + -1.894170472113841, + 3.529146783196082, + -0.16871105477455853, + 1.8913648122443232, + 0.23190388918607135, + 157.11785693356333, + -3.304295848378811e-16 ] ] }, @@ -289,36 +289,36 @@ "complex128", [ 183.75777097190416, - 4.307385659493806e-16, - 12.899784745203606, - 1.0742217939273926, - 9.375674424449674, - 0.28512541093078364, + 2.5962324522976375e-16, + 12.899784745203604, + 1.074221793927395, + 9.37567442444967, + 0.28512541093078525, 7.346976795844145, - 0.9460170471283339, - 12.899784745203606, - 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+364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json index 6c6660b78..9d0e186e6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-dft_init.json @@ -282,33 +282,33 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -465.22544650170636, + "Etot": -465.2254465017068, "delta_E": 3.5702498676630434e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -465.22544652891145, - "delta_E": 7.633408895782912e-08 + "delta_E": 7.633447565485143e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.2254465347445, - "delta_E": 2.7205102290425628e-08 + "Etot": -465.2254465347442, + "delta_E": 2.7204715593402784e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.22544653612954, - "delta_E": 5.833034564860671e-09 + "Etot": -465.2254465361303, + "delta_E": 5.8328412163492495e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.467232396447722 + "Etot": -2.4672324143239686 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -10.885289738842985, - 1.3652341503420548e-15, - -3.3887170754327003, - -6.160186226231591e-07, - 3.702215561398895, - 2.610038079245194e-06, - -3.9928707138108406, - -1.1351978200176611e-06, + -10.885290058054625, + 9.85265598656425e-16, + -3.388717198559674, + -6.767889600187339e-07, + 3.7022157392732673, + 2.6151588850450298e-06, + -3.9928707371349637, + -1.126322821176606e-06, 0.0, 0.0, 0.0, 0.0, - -3.3887170754327003, - 6.160186226231591e-07, - -14.659865844805857, - -2.2425424367659168e-17, - 3.5714133252526383, - 1.8637034823016134e-06, - -3.4770223469874617, - 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-11.045426479180689, + 1.5381565843834332e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.5038388974888336, - 3.4573361587522137e-17, - -1.1484295295805689, - -8.440503513548517e-09, + -0.5038388991897531, + 6.70645841322752e-17, + -1.1484295281847339, + -8.439472381982293e-09, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.1484295295805689, - 8.440503513548517e-09, - -0.7297773007348912, - 2.8290493119792164e-16 + -1.1484295281847339, + 8.439472381982293e-09, + -0.7297773079724099, + 5.651799584234907e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -10.885289738842983, - 8.8680534950693e-16, - -3.3887170754327003, - -6.160186232732578e-07, - 3.70221556139889, - 2.6100380786452086e-06, - -3.9928707138108464, - -1.1351978198108187e-06, + -10.885290058054617, + 1.078748672593433e-15, + -3.388717198559674, + -6.767889607668666e-07, + 3.702215739273265, + 2.6151588855718262e-06, + -3.9928707371349614, + -1.1263228210261289e-06, 0.0, 0.0, 0.0, 0.0, - -3.3887170754327003, - 6.160186232732578e-07, - -14.659865844805871, - -2.351427401253942e-16, - 3.5714133252526383, - 1.8637034814387778e-06, - -3.477022346987464, - -3.9937164149405757e-07, + -3.388717198559674, + 6.767889607668666e-07, + -14.659865742782213, + 7.949432754645057e-16, + 3.571413314504296, + 1.76462260940733e-06, + -3.4770222527974655, + -3.238379993435284e-07, 0.0, 0.0, 0.0, 0.0, - 3.70221556139889, - -2.6100380786452086e-06, - 3.5714133252526383, - -1.8637034814387778e-06, - -16.02462539725856, - 6.509512772678042e-16, - 3.7795542187668234, - -1.456971170706274e-06, + 3.702215739273265, + -2.6151588855718262e-06, + 3.571413314504296, + -1.76462260940733e-06, + -16.02462552509748, + 1.5814087337475975e-15, + 3.779554021455786, + -1.4755337429989482e-06, 0.0, 0.0, 0.0, 0.0, - -3.9928707138108464, - 1.1351978198108187e-06, - -3.477022346987464, - 3.9937164149405757e-07, - 3.7795542187668234, - 1.456971170706274e-06, - -11.045426693398806, - 8.668088421044733e-16, + -3.9928707371349614, + 1.1263228210261289e-06, + -3.4770222527974655, + 3.238379993435284e-07, + 3.779554021455786, + 1.4755337429989482e-06, + -11.045426479180692, + 1.6235272647299903e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.5038388974890322, - -1.7354576265122087e-17, - -1.1484295295805316, - -8.440503588816316e-09, + -0.5038388991894702, + 8.846137645821421e-17, + -1.148429528184793, + -8.439472312852425e-09, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.1484295295805316, - 8.440503588816316e-09, - -0.7297773007348961, - 3.602624322118419e-16 + -1.148429528184793, + 8.439472312852425e-09, + -0.729777307972388, + 3.7087009568750976e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-pw2wan.json index 4c0421dd2..ebdad0634 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-w2kcp.json index df504899f..2cb2dcbff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann.json index f30e9501c..dd7199843 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann.json @@ -150,8 +150,8 @@ ] ], "spreads": [ - 0.50682575, - 0.55102134, + 0.50682574, + 0.55102135, 0.47954092, 0.50305103 ] @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann_preproc.json index 2641c3d31..1f8cc2de0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-pw2wan.json index f5b383097..107102ab1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-w2kcp.json index 1ac2fdea8..4cd54b2b8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann.json index 032cb6145..b69019397 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann_preproc.json index 3b1dbeb57..71fe36ab0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json index 78e0bf9a2..ee42cc360 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json index 2a31e36ef..161285739 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json index 30073361f..a29db1ac7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_6-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.37546093347272674, - 0.007329186596611267, - 0.018641812726150665, - 0.0042138691575591344, - 0.0002497368961095011, - 0.0012506527448108385, - 0.0008116257615289773, - 0.24173571831820007, - 0.0015575241501743498, - 0.007805215801996208, - -0.0006300756679310327, - 0.0004758783488208664, - 0.0009992842256047962, - 0.0004521499410745223, - 0.19583393570165872, - 0.001638226996377827, - 0.003506677044250629, - -0.0008683422755264315, - 0.0002964683930629845, - 0.0004427410886249607, - 0.00015508598319473787, - 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0.19011415104051135 ] ] } diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json index 3deaf31b4..4f5abe59f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 6.252571580213006 + "Etot": 6.252571580247021 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -23.931669494884773, - 1.314070483727365e-15, - -3.7864385691338716, - 3.4530780933636894e-08, - -3.777471543359342, - -1.5630586490477e-07, - -3.932990048052515, - -8.181250360557307e-08, + -23.93166956500574, + 8.966505410361818e-16, + -3.7864386412146454, + 3.712095361082377e-08, + -3.777471498487816, + -1.5502666351969103e-07, + -3.932989895246347, + -8.096528938405145e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864385691338716, - 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-3.5543321724357297, + -8.589907289854935e-08, 0.0, 0.0, 0.0, 0.0, - -3.7774715433593395, - 1.5630586455265647e-07, - -3.446426003821807, - 1.644708628239067e-07, - -10.464354583504088, - 2.086418739990656e-16, - -3.2968845631499293, - 1.6304069979998197e-07, + -3.777471498487811, + 1.5502666393734193e-07, + -3.4464260931484594, + 1.644235252966174e-07, + -10.464354581401311, + 4.127313125051639e-17, + -3.2968845150354, + 1.6277148090892624e-07, 0.0, 0.0, 0.0, 0.0, - -3.932990048052518, - 8.181250374504292e-08, - -3.5543321716264065, - 8.548732242143938e-08, - -3.2968845631499293, - -1.6304069979998197e-07, - -10.540618755751673, - 1.3417931096053206e-15, + -3.9329898952463394, + 8.096528891769982e-08, + -3.5543321724357297, + 8.589907289854935e-08, + -3.2968845150354, + -1.6277148090892624e-07, + -10.540618657564613, + 9.654948425532222e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.1521247192374889, - 1.6098580736420845e-17, - -1.4896163537842775, - -1.2306953577180912e-06, + -0.15212471924103702, + 1.9149526432355863e-17, + -1.4896163537859466, + -1.2306968850766863e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4896163537842775, - 1.2306953577180912e-06, - 0.4736331135297499, - 4.6957080559077413e-17 + -1.4896163537859466, + 1.2306968850766863e-06, + 0.473633113539487, + 1.322652541647176e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.17251760112274, - 5.488960183023191e-16, - -3.7864385691338684, - 3.453078009743265e-08, - -3.777471543359342, - -1.563058638993095e-07, - -3.932990048052518, - -8.181250342292756e-08, + -18.17251766158558, + 6.088331711376744e-16, + -3.7864386412146422, + 3.7120953503650476e-08, + -3.777471498487811, + -1.5502666347814774e-07, + -3.9329898952463416, + -8.096528921325553e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864385691338684, - -3.453078009743265e-08, - -16.298052083108065, - 3.0878611372173815e-17, - -3.446426003821805, - -1.6447086260294957e-07, - -3.5543321716264065, - -8.548732213556845e-08, + -3.7864386412146422, + -3.7120953503650476e-08, + -16.298052122933743, + 1.3151214359876526e-15, + -3.4464260931484594, + -1.6442352489033251e-07, + -3.5543321724357297, + -8.589907310706643e-08, 0.0, 0.0, 0.0, 0.0, - -3.777471543359342, - 1.563058638993095e-07, - -3.446426003821805, - 1.6447086260294957e-07, - -10.46435458350409, - 4.143237600767896e-16, - -3.2968845631499293, - 1.6304070028466634e-07, + -3.777471498487811, + 1.5502666347814774e-07, + -3.4464260931484594, + 1.6442352489033251e-07, + -10.464354581401306, + 8.754576637286068e-17, + -3.2968845150354, + 1.627714805733637e-07, 0.0, 0.0, 0.0, 0.0, - -3.932990048052518, - 8.181250342292756e-08, - -3.5543321716264065, - 8.548732213556845e-08, - -3.2968845631499293, - -1.6304070028466634e-07, - -10.540618755751675, - 1.5860038626726263e-15, + -3.9329898952463416, + 8.096528921325553e-08, + -3.5543321724357297, + 8.589907310706643e-08, + -3.2968845150354, + -1.627714805733637e-07, + -10.540618657564607, + 1.759158192896323e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.1521247192375769, - 7.534135334470373e-17, - -1.489616353784281, - -1.230695357822011e-06, + -0.1521247192411145, + 1.8979720579464693e-17, + -1.4896163537859344, + -1.2306968851159774e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.489616353784281, - 1.230695357822011e-06, - 0.4736331135297622, - -6.087539826148481e-17 + -1.4896163537859344, + 1.2306968851159774e-06, + 0.47363311353945897, + 1.8531958931745513e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5623908827447687, - 0.5907500265633757, - 0.5210656597101695, - 0.5193994448480943, - 0.480376067997923, - 0.5621193502303083 + 0.5623911967974654, + 0.5907495732165917, + 0.5210653464386564, + 0.5193990013497891, + 0.48037607808944444, + 0.562119400443928 ], [ - 0.5623908827447687, - 0.5907500265633757, - 0.5210656597101695, - 0.5193994448480943, - 0.480376067997923, - 0.5621193502303083 + 0.5623911967974654, + 0.5907495732165917, + 0.5210653464386564, + 0.5193990013497891, + 0.48037607808944444, + 0.562119400443928 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json index 6f62a6c3b..1e0976be1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.76963905932615, - 0.0, - 13.721947978724625, - -0.5264617414201288, + -1.475132075169112e-16, + 13.721947978724632, + -0.5264617414201257, 8.825355485558756, - -0.7820536342579943, + -0.7820536342579956, 7.499902360367415, - 1.9165655749447856, - 13.721947978724625, - 0.5264617414201288, - 162.86590658811986, - -1.475132075169112e-16, - 4.93106698303406, - 0.11607580798673768, - 3.544462789539189, - 0.19057226947120195, + 1.916565574944786, + 13.721947978724632, + 0.5264617414201257, + 162.8659065881199, + 9.440845281082317e-17, + 4.931066983034065, + 0.11607580798673592, + 3.544462789539192, + 0.19057226947120232, 8.825355485558756, - 0.7820536342579943, - 4.93106698303406, - -0.11607580798673768, - 156.42141390292534, - 5.074454338581746e-16, - 1.905140772858559, - -0.19967968968862732, + 0.7820536342579956, + 4.931066983034065, + -0.11607580798673592, + 156.4214139029253, + 3.6288249049160144e-16, + 1.9051407728585579, + -0.19967968968862757, 7.499902360367415, - -1.9165655749447856, - 3.544462789539189, - -0.19057226947120195, - 1.905140772858559, - 0.19967968968862732, - 157.12048678211292, - 9.794876979122903e-16 + -1.916565574944786, + 3.544462789539192, + -0.19057226947120232, + 1.9051407728585579, + 0.19967968968862757, + 157.12048678211295, + 1.6521479241894055e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.80775707952836, - 3.4223064143923395e-16, - 12.940538081511368, - 1.0883392780754397, - 9.39160454171247, - 0.2989177619002577, - 7.361777006559132, - 0.9270652017762597, - 12.940538081511368, - -1.0883392780754397, + 183.80775707952833, + 2.5962324522976375e-16, + 12.940538081511365, + 1.0883392780754413, + 9.391604541712464, + 0.29891776190025743, + 7.361777006559138, + 0.9270652017762626, + 12.940538081511365, + -1.0883392780754413, 163.81150724004422, - 2.5372271692908727e-16, - 5.433857145770804, - 0.7310491671528312, - 3.719227759210243, - -1.478892694023455, - 9.39160454171247, - -0.2989177619002577, - 5.433857145770804, - -0.7310491671528312, - 159.67481593053955, - 4.484401508514102e-16, - 2.4705976688281868, - -0.0714229225687555, - 7.361777006559132, - -0.9270652017762597, - 3.719227759210243, - 1.478892694023455, - 2.4705976688281868, - 0.0714229225687555, - 156.5695841991302, - -1.1801056601352897e-16 + 1.8881690562164635e-16, + 5.433857145770807, + 0.7310491671528314, + 3.7192277592102463, + -1.478892694023458, + 9.391604541712464, + -0.29891776190025743, + 5.433857145770807, + -0.7310491671528314, + 159.6748159305395, + 4.1893750934802778e-16, + 2.4705976688281854, + -0.07142292256875243, + 7.361777006559138, + -0.9270652017762626, + 3.7192277592102463, + 1.478892694023458, + 2.4705976688281854, + 0.07142292256875243, + 156.56958419913016, + -6.608591696757622e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json index 505d3335a..72c26ee13 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.48074762334625 + "Etot": -465.4807476233464 }, { "iteration": 3, "eff iteration": 3, "Etot": -465.4807476539873, - "delta_E": 2.3289910944561866e-07 + "delta_E": 2.3289939946838743e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.4807476650593, - "delta_E": 3.0641292034253566e-08 + "Etot": -465.4807476650604, + "delta_E": 3.0641098685743773e-08 }, { "iteration": 5, "eff iteration": 5, "Etot": -465.4807476677573, - "delta_E": 1.1071909154322285e-08 + "delta_E": 1.1072875896879123e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.4807476684319, - "delta_E": 2.6978884532138535e-09 + "Etot": -465.48074766843246, + "delta_E": 2.6969217106570707e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6427981725917767 + "Etot": 0.642803502250156 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -18.171769360885136, - 1.1706844789020526e-15, - -3.7864245663506138, - 3.452492800642139e-08, - -3.777436992109369, - -1.5630886810219815e-07, - -3.9329551560820435, - -8.180730593737782e-08, + -18.171766179642812, + 1.3393634829117514e-15, + -3.786424769307828, + 3.711501609864378e-08, + -3.7774368636208697, + -1.5502953062807577e-07, + -3.9329548946276276, + -8.09599776536793e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864245663506138, - -3.452492800642139e-08, - -16.297401765105807, - 2.496776844635324e-16, - -3.446384388514897, - -1.6447215824607425e-07, - -3.5542909836674568, - -8.548763840250798e-08, + -3.786424769307828, + -3.711501609864378e-08, + -16.297398701286482, + 1.0389241581351184e-15, + -3.4463843256404223, + -1.6442461984278226e-07, + -3.5542908276103176, + -8.589921325651362e-08, 0.0, 0.0, 0.0, 0.0, - -3.777436992109369, - 1.5630886810219815e-07, - -3.446384388514897, - 1.6447215824607425e-07, - -10.463442489991415, - 1.4245666652535559e-15, - -3.296815364031633, - 1.6305125344090843e-07, + -3.7774368636208697, + 1.5502953062807577e-07, + -3.4463843256404223, + 1.6442461984278226e-07, + -10.46343850460783, + 8.558372996993822e-16, + -3.296815057503987, + 1.6278201822640436e-07, 0.0, 0.0, 0.0, 0.0, - -3.9329551560820435, - 8.180730593737782e-08, - -3.5542909836674568, - 8.548763840250798e-08, - -3.296815364031633, - -1.6305125344090843e-07, - -10.539699009270754, - 4.439017608054477e-16, + -3.9329548946276276, + 8.09599776536793e-08, + -3.5542908276103176, + 8.589921325651362e-08, + -3.296815057503987, + -1.6278201822640436e-07, + -10.539694966663752, + -2.3241926267585196e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.15229635910423275, - -2.455130631198743e-17, - -1.489678344053248, - -1.2310918688287873e-06, + -0.1522948581765869, + 7.539884063901497e-17, + -1.4896784172170192, + -1.2310921702154893e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.489678344053248, - 1.2310918688287873e-06, - 0.473695445400152, - -6.198219749244511e-17 + -1.4896784172170192, + 1.2310921702154893e-06, + 0.4736966093018423, + 1.2758559933445698e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.171769360885143, - 1.8972064910497918e-15, - -3.7864245663506138, - 3.452492891131523e-08, - -3.777436992109369, - -1.5630886810116853e-07, - -3.9329551560820457, - -8.180730642659599e-08, + -18.171766179642816, + 9.87211630930866e-16, + -3.786424769307831, + 3.7115015339733275e-08, + -3.7774368636208697, + -1.5502953002180236e-07, + -3.9329548946276276, + -8.09599776561665e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864245663506138, - -3.452492891131523e-08, - -16.297401765105807, - 2.909681811986067e-16, - -3.4463843885148937, - -1.6447215843074665e-07, - -3.55429098366746, - -8.548763921290078e-08, + -3.786424769307831, + -3.7115015339733275e-08, + -16.297398701286493, + 7.177083640236466e-16, + -3.446384325640425, + -1.644246191314808e-07, + -3.5542908276103176, + -8.589921200979005e-08, 0.0, 0.0, 0.0, 0.0, - -3.777436992109369, - 1.5630886810116853e-07, - -3.4463843885148937, - 1.6447215843074665e-07, - -10.463442489991412, - 7.71109986358815e-16, - -3.296815364031633, - 1.6305125213644992e-07, + -3.7774368636208697, + 1.5502953002180236e-07, + -3.446384325640425, + 1.644246191314808e-07, + -10.46343850460783, + 1.014475221523416e-15, + -3.296815057503987, + 1.6278201839567389e-07, 0.0, 0.0, 0.0, 0.0, - -3.9329551560820457, - 8.180730642659599e-08, - -3.55429098366746, - 8.548763921290078e-08, - -3.296815364031633, - -1.6305125213644992e-07, - -10.539699009270764, - -1.3669835962996715e-16, + -3.9329548946276276, + 8.09599776561665e-08, + -3.5542908276103176, + 8.589921200979005e-08, + -3.296815057503987, + -1.6278201839567389e-07, + -10.539694966663752, + 2.285926549182048e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.15229635910433553, - -2.1304287076214797e-18, - -1.4896783440532646, - -1.231091868784867e-06, + -0.1522948581767739, + 1.3253049702930795e-17, + -1.489678417217086, + -1.2310921701686325e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4896783440532646, - 1.231091868784867e-06, - 0.47369544540017894, - 3.36772004509708e-17 + -1.489678417217086, + 1.2310921701686325e-06, + 0.47369660930179797, + 1.9246259946855479e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-pw2wan.json index 6a17b6f82..9ce5ff70a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-w2kcp.json index 459ca52f3..40d41af61 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json index 575630a24..331422049 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann_preproc.json index c1a642cc8..f16fd6002 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-pw2wan.json index c2ee3e26f..3e184e873 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-w2kcp.json index 0714d5fbd..45767250d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann.json index f38d6b0a8..c374f4d06 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann_preproc.json index 184098c8a..ed6467104 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json index 132c1e984..2c1ef08cd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json index b3735915e..84e0b12ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json index 069280072..7f356588d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_7-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.297260180835936, - 0.02227603985169635, - 0.0038626135272956208, - 0.007077628432120948, - 0.0008678639124566305, - 8.283062135148738e-05, - 0.0002703600373413505, - 0.24197410613977224, - 7.539513125335955e-05, - 0.0014588533882070364, - 0.002126158360612594, - -0.0005548654537544193, - -0.00021647511116677646, - 0.0003931890122043565, - 0.17390647232864556, - 0.0025140138354851045, - 0.0023136737786495364, - -0.00036937930192556796, - -0.0005000240628129053, - -0.00013776549330382434, - 0.00018083767311888568, - 0.11613022695485697, - -0.0013992792502009097, - 0.0012658267292803248, - -0.0007262400045629812, - -0.00031641115702694847, - -7.32414330284222e-05, - 7.865984445051058e-05, - 0.08687399568425833, - 0.000593523272130556, - 0.0011330006554563514, - -0.0005690427514755641, - -0.00015917045686506424, - -3.343271096861912e-05, - 3.0669396464512174e-05, - 0.0652281512136325, - 8.496715952903606e-06, - 0.0006944203124123703, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json index b2919fd3d..5e0f01be7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6755830083359 + "Etot": -465.6755830083356 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.049406464830214 + "Etot": 6.049406464812797 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -21.770062384038077, - 9.746874075480199e-16, - -3.983341887078603, - -1.317464599010684e-08, - -3.5973023558829476, - -1.8210093209916822e-07, - -3.659470751754377, - 1.6144211064586638e-07, + -21.77006243843234, + 1.61486895567651e-15, + -3.983341918349014, + -1.3273256401229855e-08, + -3.597302606631504, + -1.821854326435044e-07, + 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-1.401495361989198e-07, + -3.7508045744597402, + -2.7778783571309966e-07, + -10.835598265948196, + -3.9314906700879604e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.21104299444779404, - 7.607603826495395e-17, - -1.4680576087737152, - 7.9693350626711e-06, + -0.2110429944454496, + 1.0628801985953614e-17, + -1.4680576087729578, + 7.969336196319744e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4680576087737152, - -7.9693350626711e-06, - 0.15440878309192604, - -3.6329719131790946e-17 + -1.4680576087729578, + -7.969336196319744e-06, + 0.1544087830874848, + 4.856626562171718e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -16.41521826719842, - 8.502757978775296e-16, - -3.983341887078603, - -1.3174645504568085e-08, - -3.5973023558829555, - -1.821009327633332e-07, - -3.6594707517543825, - 1.6144211059868784e-07, + -16.415218316110156, + 1.34517515870741e-15, + -3.983341918349011, + -1.3273255987446295e-08, + -3.597302606631504, + -1.8218543383993838e-07, + -3.6594704960315387, + 1.6141263240536888e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078603, - 1.3174645504568085e-08, - -15.89460808259118, - -5.177435601038281e-16, - -3.486840558135702, - -1.2954805154431456e-07, - -3.560716400970935, - 1.4014204759572383e-07, + -3.983341918349011, + 1.3273255987446295e-08, + -15.894608097727382, + 9.525167482315205e-16, + -3.4868403917113078, + -1.2957154212183256e-07, + -3.560716519121816, + 1.4014953585665723e-07, 0.0, 0.0, 0.0, 0.0, - -3.5973023558829555, - 1.821009327633332e-07, - -3.486840558135702, - 1.2954805154431456e-07, - -10.882407607237948, - 8.085189990545151e-16, - -3.7508046020552213, - 2.7776341342792746e-07, + -3.597302606631504, + 1.8218543383993838e-07, + -3.4868403917113078, + 1.2957154212183256e-07, + -10.882407504215879, + -1.0914655643674313e-15, + -3.750804574459738, + 2.777878359816243e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594707517543825, - -1.6144211059868784e-07, - -3.560716400970935, - -1.4014204759572383e-07, - -3.7508046020552213, - -2.7776341342792746e-07, - -10.83559822697315, - 8.172569608733611e-16, + -3.6594704960315387, + -1.6141263240536888e-07, + -3.560716519121816, + -1.4014953585665723e-07, + -3.750804574459738, + -2.777878359816243e-07, + -10.835598265948196, + -5.7206627339990395e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.2110429944477703, - 5.3870096515473717e-17, - -1.4680576087736763, - 7.969335062550375e-06, + -0.21104299444547903, + 5.0574053267559386e-17, + -1.4680576087729567, + 7.969336196307861e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4680576087736763, - -7.969335062550375e-06, - 0.15440878309195505, - -1.5013187306905314e-16 + -1.4680576087729567, + -7.969336196307861e-06, + 0.15440878308748504, + 5.592665607569087e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5696072864556577, - 0.5721847225150247, - 0.509297585441773, - 0.5063734272844002, - 0.5239761455518661, - 0.5679179189093254 + 0.5696072258308189, + 0.5721848745939888, + 0.5092979891023506, + 0.5063731704359682, + 0.5239761545256334, + 0.567917880812525 ], [ - 0.5696072864556577, - 0.5721847225150247, - 0.509297585441773, - 0.5063734272844002, - 0.5239761455518661, - 0.5679179189093254 + 0.5696072258308189, + 0.5721848745939888, + 0.5092979891023506, + 0.5063731704359682, + 0.5239761545256334, + 0.567917880812525 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json index 45239cca7..c7bcedc5b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.72671006930392, - 6.372570564730565e-16, - 13.668187435532651, - -0.5435329542496937, + 183.72671006930383, + 5.428486036622332e-16, + 13.668187435532653, + -0.5435329542496926, 8.861818849541807, - -0.8067376553287301, - 7.539970806145656, - 1.8584426455862824, - 13.668187435532651, - 0.5435329542496937, - 162.81833824142907, - 1.71115320719617e-16, - 4.903210673377161, - 0.08017235334100264, - 3.5475699540866255, - 0.21616052569514196, + -0.806737655328729, + 7.53997080614565, + 1.8584426455862821, + 13.668187435532653, + 0.5435329542496926, + 162.81833824142913, + 2.4782218862841085e-16, + 4.903210673377166, + 0.08017235334100065, + 3.547569954086628, + 0.21616052569514188, 8.861818849541807, - 0.8067376553287301, - 4.903210673377161, - -0.08017235334100264, + 0.806737655328729, + 4.903210673377166, + -0.08017235334100065, 156.3520270409145, - -1.1801056601352897e-17, - 1.8082425353986509, - -0.23155342365954268, - 7.539970806145656, - -1.8584426455862824, - 3.5475699540866255, - -0.21616052569514196, - 1.8082425353986509, - 0.23155342365954268, + 2.094687546740139e-16, + 1.8082425353986507, + -0.23155342365954532, + 7.53997080614565, + -1.8584426455862821, + 3.547569954086628, + -0.21616052569514188, + 1.8082425353986507, + 0.23155342365954532, 156.99070130885357, - 6.136549432703506e-16 + 0.0 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.7659169011533, - 8.850792451014672e-16, - 12.913263053421637, - 1.0910670398776126, - 9.38830958227792, - 0.2702099461382769, - 7.327649814273697, - 0.9524861998233783, - 12.913263053421637, - -1.0910670398776126, + 5.664507168649392e-16, + 12.913263053421636, + 1.0910670398776137, + 9.388309582277914, + 0.2702099461382795, + 7.3276498142737, + 0.9524861998233799, + 12.913263053421636, + -1.0910670398776137, 163.81031879236457, - 1.0325924526183787e-15, + 5.192464904595275e-16, 5.387142914045594, - 0.7356507431041547, - 3.727661091762339, - -1.4808669087907775, - 9.38830958227792, - -0.2702099461382769, + 0.7356507431041538, + 3.727661091762341, + -1.4808669087907778, + 9.388309582277914, + -0.2702099461382795, 5.387142914045594, - -0.7356507431041547, - 159.64200468382077, - 2.3602113202705794e-17, - 2.4685220591012973, - -0.12613270656024933, - 7.327649814273697, - -0.9524861998233783, - 3.727661091762339, - 1.4808669087907775, - 2.4685220591012973, - 0.12613270656024933, + -0.7356507431041538, + 159.64200468382066, + -3.304295848378811e-16, + 2.468522059101296, + -0.12613270656024855, + 7.3276498142737, + -0.9524861998233799, + 3.727661091762341, + 1.4808669087907778, + 2.468522059101296, + 0.12613270656024855, 156.57326469376562, - 5.78251773466292e-16 + 7.788697356892912e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json index c52be60af..90d7606b7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6755830083359 + "Etot": -465.6755830083356 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.67558323783703 + "Etot": -465.6755832378372 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.6755832728117, - "delta_E": 2.295011060327843e-07 + "Etot": -465.675583272812, + "delta_E": 2.2950178275257264e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.6755832848762, - "delta_E": 3.497481221928797e-08 + "Etot": -465.67558328487706, + "delta_E": 3.497471554503443e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.6755832877448, - "delta_E": 1.2064270388859937e-08 + "Etot": -465.67558328774265, + "delta_E": 1.2065140457161063e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.6755832884624, - "delta_E": 2.8688085372529136e-09 + "Etot": -465.67558328846405, + "delta_E": 2.8655216125601027e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.1133176437293869 + "Etot": -0.11331773867099364 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.4145048802812, - 7.807322429935506e-16, - -3.9833568259323306, - -1.3172271949432746e-08, - -3.5972504807215056, - -1.8211379006014703e-07, - -3.6594241370787883, - 1.6144641757179465e-07, + -16.41450497482351, + 2.7724226811318167e-18, + -3.9833568656110176, + -1.327087639575472e-08, + -3.597250732584927, + -1.8219832331728209e-07, + -3.6594238823327156, + 1.6141691348371068e-07, 0.0, 0.0, 0.0, 0.0, - -3.9833568259323306, - 1.3172271949432746e-08, - -15.893967240765669, - 1.1325049874829305e-15, - -3.4867930974055175, - -1.2953045753714556e-07, - -3.560675036633811, - 1.401337059820001e-07, + -3.9833568656110176, + 1.327087639575472e-08, + -15.893967301478105, + -5.30141964614374e-16, + -3.4867929322244584, + -1.2955398333217981e-07, + -3.5606751563455328, + 1.4014116270012434e-07, 0.0, 0.0, 0.0, 0.0, - -3.5972504807215056, - 1.8211379006014703e-07, - -3.4867930974055175, - 1.2953045753714556e-07, - -10.881385114831865, - 7.297700942175672e-16, - -3.7507034805586215, - 2.777566564399656e-07, + -3.597250732584927, + 1.8219832331728209e-07, + -3.4867929322244584, + 1.2955398333217981e-07, + -10.881385031965474, + -5.081968202554721e-16, + -3.7507034441506635, + 2.7778108406986233e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594241370787883, - -1.6144641757179465e-07, - -3.560675036633811, - -1.401337059820001e-07, - -3.7507034805586215, - -2.777566564399656e-07, - -10.834579880246354, - 4.2681880018886343e-16, + -3.6594238823327156, + -1.6141691348371068e-07, + -3.5606751563455328, + -1.4014116270012434e-07, + -3.7507034441506635, + -2.7778108406986233e-07, + -10.834579939517992, + 1.0102174759399813e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.21112156016431957, - 2.1824382776008613e-16, - -1.46815802955279, - 7.97146118495654e-06, + -0.21112158308157, + -3.856447579913547e-17, + -1.4681580293279834, + 7.971462299096454e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.46815802955279, - -7.97146118495654e-06, - 0.1544627382996189, - 7.051183539560041e-17 + -1.4681580293279834, + -7.971462299096454e-06, + 0.1544627137460297, + 2.534443289666591e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.414504880281196, - 4.856768479709161e-16, - -3.983356825932328, - -1.3172272868329157e-08, - -3.5972504807215033, - -1.82113789023309e-07, - -3.6594241370787883, - 1.6144641633374218e-07, + -16.4145049748235, + -1.5110135779768545e-16, + -3.9833568656110154, + -1.3270876610449595e-08, + -3.5972507325849237, + -1.8219832360787323e-07, + -3.6594238823327156, + 1.61416912448148e-07, 0.0, 0.0, 0.0, 0.0, - -3.983356825932328, - 1.3172272868329157e-08, - -15.893967240765672, - 5.412568200981181e-16, - -3.4867930974055175, - -1.2953045662542645e-07, - -3.560675036633814, - 1.4013370495563307e-07, + -3.9833568656110154, + 1.3270876610449595e-08, + -15.893967301478105, + -3.3643274168922806e-16, + -3.4867929322244584, + -1.2955398350446137e-07, + -3.5606751563455328, + 1.401411626834875e-07, 0.0, 0.0, 0.0, 0.0, - -3.5972504807215033, - 1.82113789023309e-07, - -3.4867930974055175, - 1.2953045662542645e-07, - -10.881385114831865, - 1.3515544701863536e-15, - -3.7507034805586192, - 2.77756656140906e-07, + -3.5972507325849237, + 1.8219832360787323e-07, + -3.4867929322244584, + 1.2955398350446137e-07, + -10.881385031965474, + -1.0837375073276325e-15, + -3.7507034441506613, + 2.777810834033714e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594241370787883, - -1.6144641633374218e-07, - -3.560675036633814, - -1.4013370495563307e-07, - -3.7507034805586192, - -2.77756656140906e-07, - -10.834579880246354, - 7.596648799870337e-16, + -3.6594238823327156, + -1.61416912448148e-07, + -3.5606751563455328, + -1.401411626834875e-07, + -3.7507034441506613, + -2.777810834033714e-07, + -10.834579939517992, + -3.40007718736253e-17, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.21112156016435446, - 2.0692351259643864e-16, - -1.4681580295527845, - 7.971461185086089e-06, + -0.2111215830814596, + -1.1429392465226304e-17, + -1.4681580293279195, + 7.971462299169761e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4681580295527845, - -7.971461185086089e-06, - 0.15446273829961074, - 8.880738064308207e-17 + -1.4681580293279195, + -7.971462299169761e-06, + 0.1544627137460902, + 5.1767466088382555e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-pw2wan.json index 7d856ad27..f8d2c2f25 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-w2kcp.json index d2e14e1dd..12b280f59 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann.json index 08aba9569..7d11b8904 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann_preproc.json index 9241daa74..e05347f0c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-pw2wan.json index bc8cbeeb6..84b872c30 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-w2kcp.json index 3ce9f4324..ff8da9ba0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann.json index 01818212f..2d66ba15a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann_preproc.json index c6b479123..a8340ca7e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json index 981ffdb1d..e06c76cfc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json index 5a67d4444..8ee769af4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json index f589525b6..b075153ea 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_8-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.1567570699972814, - 0.03680439276178114, - 0.030182341178860685, - 7.867192700193446e-05, - 0.00037392944383152216, - 0.0013685884533920461, - 0.00017879931461336286, - 0.17383417558329187, - 0.01093655036421612, - 0.010650200280734264, - 0.00013548821351732151, - -0.00010704949675918832, - -0.0004495186399297241, - -0.00032009031999688644, - 0.11368100906216966, - 0.005508897828557611, - 0.010318983294456262, - -5.287424216289108e-05, - -0.0004951132662955918, - -0.0008650797369481832, - -0.00027455614523661084, - 0.08692910606406001, - 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diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json index a335cab3f..e9f48008d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.8127893936776 + "Etot": -465.81278939367786 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.241017253464184 + "Etot": 6.241017253465274 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.48361302525765, - 2.248774766243352e-16, - -3.82387788989852, - -3.890363292692674e-08, - -3.6670965179683157, - 6.121226299625846e-08, - -3.765844558433789, - -2.124724354167156e-08, + -22.483613277179852, + 1.1841316051985047e-15, + -3.8238781487187765, + -3.901943952878728e-08, + -3.6670970380759043, + 6.11152843043981e-08, + 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-3.5078753784033747, - 1.1145216366035393e-07, - -10.809812707734896, - 4.613549843897675e-16, + -3.7658438559874297, + 2.1308061700869826e-08, + -3.6770336000812986, + 4.088574984154123e-08, + -3.507875138255211, + 1.1142062895262397e-07, + -10.809811905049962, + 1.987343484833931e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.19129146841915595, - -2.2205649136000977e-17, - -1.508416240681345, - 1.3159629930970761e-05, + -0.19129146842291744, + 1.4625199840381497e-16, + -1.5084162406806005, + 1.3159628835855807e-05, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.508416240681345, - -1.3159629930970761e-05, - 0.5199955232403191, - 1.8116375763253963e-16 + -1.5084162406806005, + -1.3159628835855807e-05, + 0.5199955232446737, + -1.9190051148361332e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5804240782152075, - 0.5846114531638573, - 0.5191234136146088, - 0.514242299348689, - 0.5146542974289102, - 0.5660694327204013 + 0.580423568539716, + 0.5846109391943666, + 0.5191233270460752, + 0.5142422350049413, + 0.514654248034617, + 0.5660693971676592 ], [ - 0.5804240782152075, - 0.5846114531638573, - 0.5191234136146088, - 0.514242299348689, - 0.5146542974289102, - 0.5660694327204013 + 0.580423568539716, + 0.5846109391943666, + 0.5191233270460752, + 0.5142422350049413, + 0.514654248034617, + 0.5660693971676592 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json index ce132ed41..bd8e82803 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.7821922911278, - 1.0620950941217607e-16, - 13.721934952553404, - -0.5377875960995796, - 8.789955652384725, + 183.78219229112779, + 8.260739620947026e-17, + 13.721934952553408, + -0.5377875960995783, + 8.789955652384723, -0.7907752050453334, - 7.477031455901073, + 7.477031455901069, 1.8998278903898294, - 13.721934952553404, - 0.5377875960995796, - 162.88804834286296, - -3.4960630181507965e-16, - 4.93634876002825, - 0.1516722358740446, + 13.721934952553408, + 0.5377875960995783, + 162.88804834286304, + -5.664507168649392e-16, + 4.9363487600282525, + 0.1516722358740443, 3.5358939463335353, - 0.18239327530489552, - 8.789955652384725, + 0.18239327530489474, + 8.789955652384723, 0.7907752050453334, - 4.93634876002825, - -0.1516722358740446, + 4.9363487600282525, + -0.1516722358740443, 156.44505772537514, - 2.5962324522976375e-16, - 1.9454485841751765, - -0.2048304610578567, - 7.477031455901073, + -2.3602113202705794e-17, + 1.9454485841751776, + -0.20483046105785907, + 7.477031455901069, -1.8998278903898294, 3.5358939463335353, - -0.18239327530489552, - 1.9454485841751765, - 0.2048304610578567, - 157.2546277119733, - 6.018538866689977e-16 + -0.18239327530489474, + 1.9454485841751776, + 0.20483046105785907, + 157.25462771197328, + 3.0682747163517545e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.7991815745332, - -2.3602113202705795e-16, - 12.93831458905349, - 1.0851260652242265, - 9.35810237358192, - 0.2970643764354302, - 7.375005746666096, - 0.9408091942046714, - 12.93831458905349, - -1.0851260652242265, - 163.8275187500681, - 5.339978112112186e-16, - 5.450556637047695, - 0.7256744938508584, - 3.680113476313602, - -1.4915529694932639, - 9.35810237358192, - -0.2970643764354302, - 5.450556637047695, - -0.7256744938508584, - 159.69871811423852, - 9.440845281082317e-17, - 2.5085171043232677, - -0.07788891080257022, - 7.375005746666096, - -0.9408091942046714, - 3.680113476313602, - 1.4915529694932639, - 2.5085171043232677, - 0.07788891080257022, + 183.79918157453315, + -2.1241901882435215e-16, + 12.938314589053487, + 1.085126065224227, + 9.35810237358191, + 0.29706437643543077, + 7.3750057466660985, + 0.9408091942046729, + 12.938314589053487, + -1.085126065224227, + 163.82751875006807, + 3.0682747163517545e-16, + 5.450556637047697, + 0.7256744938508569, + 3.680113476313604, + -1.4915529694932623, + 9.35810237358191, + -0.29706437643543077, + 5.450556637047697, + -0.7256744938508569, + 159.6987181142384, + 1.5341373581758765e-16, + 2.508517104323266, + -0.07788891080256731, + 7.3750057466660985, + -0.9408091942046729, + 3.680113476313604, + 1.4915529694932623, + 2.508517104323266, + 0.07788891080256731, 156.52471112724467, - 3.0682747163517545e-16 + 1.6521479241894055e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json index f1c707dbc..9bd9c2906 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-dft_init.json @@ -120,7 +120,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -465.81278978660777, + "energy": -465.812789789329, "odd_energy": 0.0, "homo_energy": -7.1616, "lumo_energy": -1.3858, @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.8127893936776 + "Etot": -465.81278939367786 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.8127897002854 + "Etot": -465.8127897002857 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.8127897596375, - "delta_E": 3.066076222934689e-07 + "Etot": -465.81278975963835, + "delta_E": 3.066077189677333e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.81278978216636, - "delta_E": 5.9352192531125573e-08 + "Etot": -465.81278978216557, + "delta_E": 5.9352869250913926e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.8127897866914, - "delta_E": 2.2528775194755666e-08 + "Etot": -465.81278978669275, + "delta_E": 2.2527131732409126e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.8127897877505, - "delta_E": 4.5251285597889625e-09 + "Etot": -465.8127897877515, + "delta_E": 4.527255393414058e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6558723206183116 + "Etot": 0.6558678980103243 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.994944812055888, - 7.072010078859531e-16, - -3.823887970864303, - -3.890799685649751e-08, - -3.667161290130297, - 6.121860317709283e-08, - -3.7659142039601456, - -2.1254964938320304e-08, + -16.994944896299618, + 8.095226520340342e-16, + -3.823888481551765, + -3.902382045264094e-08, + -3.6671617232364193, + 6.112165924210494e-08, + -3.765913398805769, + -2.1315734638997055e-08, 0.0, 0.0, 0.0, 0.0, - -3.823887970864303, - 3.890799685649751e-08, - -16.52996690926376, - 1.1980078878491791e-15, - -3.5315512142679473, - 1.2673844558277106e-07, - -3.677097225891946, - -4.0873402645705194e-08, + -3.823888481551765, + 3.902382045264094e-08, + -16.52996738792488, + 6.171281077081377e-16, + -3.531551251183801, + 1.2668699856832104e-07, + -3.67709668722787, + -4.087287605447035e-08, 0.0, 0.0, 0.0, 0.0, - -3.667161290130297, - -6.121860317709283e-08, - -3.5315512142679473, - -1.2673844558277106e-07, - -10.533591899814036, - 7.902742335000507e-16, - -3.5079950064232803, - -1.1146983224132285e-07, + -3.6671617232364193, + -6.112165924210494e-08, + -3.531551251183801, + -1.2668699856832104e-07, + -10.533590649247909, + 2.248455209815264e-15, + -3.5079941550096754, + -1.1143827854403669e-07, 0.0, 0.0, 0.0, 0.0, - -3.7659142039601456, - 2.1254964938320304e-08, - -3.677097225891946, - 4.0873402645705194e-08, - -3.5079950064232803, - 1.1146983224132285e-07, - -10.811433689083655, - 1.5096760642718575e-15, + -3.765913398805769, + 2.1315734638997055e-08, + -3.67709668722787, + 4.087287605447035e-08, + -3.5079941550096754, + 1.1143827854403669e-07, + -10.811431139636236, + 1.1870679702085777e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.19168419616272897, - 8.802779080812903e-17, - -1.5083919087714612, - 1.3159603434817684e-05, + -0.19168592789202932, + 5.556919044592745e-17, + -1.508392209713452, + 1.3159610657885693e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5083919087714612, - -1.3159603434817684e-05, - 0.5196203564720143, - 2.6685313907547633e-16 + -1.508392209713452, + -1.3159610657885693e-05, + 0.5196198768971692, + 3.1945761476693573e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.994944812055873, - 3.1157359474268776e-17, - -3.823887970864303, - -3.890799755962935e-08, - -3.667161290130297, - 6.121860367021494e-08, - -3.7659142039601434, - -2.1254966289482023e-08, + -16.994944896299604, + 9.539679422732127e-16, + -3.823888481551767, + -3.9023820049757714e-08, + -3.6671617232364193, + 6.112166017608938e-08, + -3.7659133988057714, + -2.1315735055544555e-08, 0.0, 0.0, 0.0, 0.0, - -3.823887970864303, - 3.890799755962935e-08, - -16.52996690926377, - 5.36439344319123e-16, - -3.5315512142679504, - 1.267384462743001e-07, - -3.677097225891948, - -4.0873403455740695e-08, + -3.823888481551767, + 3.9023820049757714e-08, + -16.529967387924884, + 7.079769850698737e-16, + -3.531551251183798, + 1.2668699907797878e-07, + -3.67709668722787, + -4.087287633036467e-08, 0.0, 0.0, 0.0, 0.0, - -3.667161290130297, - -6.121860367021494e-08, - -3.5315512142679504, - -1.267384462743001e-07, - -10.533591899814036, - 5.640013619736464e-16, - -3.507995006423277, - -1.1146983178586438e-07, + -3.6671617232364193, + -6.112166017608938e-08, + -3.531551251183798, + -1.2668699907797878e-07, + -10.533590649247904, + 1.9943671762116775e-15, + -3.50799415500967, + -1.1143828095665925e-07, 0.0, 0.0, 0.0, 0.0, - -3.7659142039601434, - 2.1254966289482023e-08, - -3.677097225891948, - 4.0873403455740695e-08, - -3.507995006423277, - 1.1146983178586438e-07, - -10.811433689083655, - 1.3587139792359381e-15, + -3.7659133988057714, + 2.1315735055544555e-08, + -3.67709668722787, + 4.087287633036467e-08, + -3.50799415500967, + 1.1143828095665925e-07, + -10.811431139636236, + 8.875797173167149e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.19168419616290105, - 4.610075846636906e-17, - -1.5083919087715345, - 1.3159603434882118e-05, + -0.1916859278921004, + 4.010731413166098e-17, + -1.508392209713458, + 1.3159610657955379e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5083919087715345, - -1.3159603434882118e-05, - 0.5196203564719379, - 1.9440123129488176e-16 + -1.508392209713458, + -1.3159610657955379e-05, + 0.5196198768971307, + 1.0977291134522314e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-pw2wan.json index 4c8e019d5..28ba1cba4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-w2kcp.json index faed1a329..2fe41b45e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json index 604d108fe..2f7295033 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.44419226, - 0.46440437, + 0.44419225, + 0.46440436, 0.50746321, - 0.50127287 + 0.5012729 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann_preproc.json index 9cfb88b7e..9738218eb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-pw2wan.json index 58fcc700f..e762389af 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-w2kcp.json index 4d93afd33..916387f2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann.json index b60c8d432..31e18b9ee 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann_preproc.json index cc2eee348..a9a3b6e4b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json index 49fcdb2d1..7f5135cf9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json index 971dbb85a..b72e9de44 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json index c35b4f133..6aead61e2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5a-snapshot_9-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17202440720483628, - 0.04109200518728966, - 0.02904894999569088, - 0.0016422547900823905, - 0.0005871408710053338, - 0.0012797339318649755, - 0.0002545058550117299, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.1720660665998, + "energy": -447.1720659142161, "odd_energy": 0.0, "homo_energy": 1.7546, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.7073 ] ], - "lambda_ii": -20.88933308860154, + "lambda_ii": -20.889333349010894, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.76980041894774 + "Etot": -444.76980018094935 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.8745277116369 + "Etot": -446.8745275414496 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.11874231652286, - "delta_E": 2.1047272926891383 + "Etot": -447.1187421577688, + "delta_E": 2.1047273605002332 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.16183240101157, - "delta_E": 0.24421460488603552 + "Etot": -447.16183224532136, + "delta_E": 0.2442146163193148 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.16923152512555, - "delta_E": 0.043090084488724624 + "Etot": -447.1692313704283, + "delta_E": 0.04309008755233188 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.17074542678904, - "delta_E": 0.007399124113917282 + "Etot": -447.1707452724221, + "delta_E": 0.0073991251069553746 }, { "iteration": 7, "eff iteration": 7, - "Etot": -447.1716737885553, - "delta_E": 0.0015139016636499156 + "Etot": -447.17167363468366, + "delta_E": 0.001513901993889175 }, { "iteration": 8, "eff iteration": 8, - "Etot": -447.17195792990975, - "delta_E": 0.0009283617662980152 + "Etot": -447.171957776305, + "delta_E": 0.0009283622615602223 }, { "iteration": 9, "eff iteration": 9, - "Etot": -447.1720283741422, - "delta_E": 0.00028414135435227237 + "Etot": -447.17202822062023, + "delta_E": 0.0002841416214632437 }, { "iteration": 10, "eff iteration": 10, - "Etot": -447.17204558565385, - "delta_E": 7.044423255240338e-05 + "Etot": -447.17204543215223, + "delta_E": 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newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json index 047be32c9..a5a861ffe 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_2-dft_n-1.json @@ -117,9 +117,9 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.03456176806196, + "energy": -446.0345649599573, "odd_energy": 0.0, - "homo_energy": 1.6852, + "homo_energy": 1.6851, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, @@ -127,17 +127,17 @@ [ -25.9214, NaN, - -13.0606, - 1.6852 + -13.0605, + 1.6851 ], [ - -34.111, - -19.7944, - -15.7875, + -34.1111, + -19.7943, + -15.7877, -13.8396 ] ], - "lambda_ii": -22.14197987249718, + "lambda_ii": -22.141526301927982, "orbital_data": { "charge": [ [ @@ -233,78 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.39826858907657 + "Etot": -443.3982694421006 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.7015967581921 + "Etot": -445.7015975988468 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.97155061860525, - "delta_E": 2.3033281691155176 + "Etot": -445.97155149416994, + "delta_E": 2.303328156746066 }, { "iteration": 4, "eff iteration": 4, - "Etot": -446.02102213651057, - "delta_E": 0.26995386041321273 + "Etot": -446.02102300391255, + "delta_E": 0.2699538953232549 }, { "iteration": 5, "eff iteration": 5, - "Etot": -446.03057427095985, - "delta_E": 0.04947151790540336 + "Etot": -446.03057513324046, + "delta_E": 0.04947150974261679 }, { "iteration": 6, "eff iteration": 6, - "Etot": -446.0333358439918, - "delta_E": 0.009552134449110466 + "Etot": -446.0333347087336, + "delta_E": 0.009552129327791693 }, { "iteration": 7, "eff iteration": 7, - "Etot": -446.03422201050137, - "delta_E": 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_3-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.8543050239639, + "energy": -451.854303728702, "odd_energy": 0.0, - "homo_energy": 1.0537, + "homo_energy": 1.0538, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.3417, - -17.8369, + -27.3398, + -17.835, NaN, - 1.0537 + 1.0538 ], [ - -32.5674, - -18.7621, - -17.8249, - -14.5869 + -32.5649, + -18.7601, + -17.8227, + -14.5845 ] ], - "lambda_ii": -16.225192272437145, + "lambda_ii": -16.222721288348996, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.40124288967945 + "Etot": -448.4012414907507 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.3536651543318 + "Etot": -451.35366397613063 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.7595755919443, - "delta_E": 2.9524222646523492 + "Etot": -451.7595744372135, + "delta_E": 2.9524224853799383 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.83335062175195, - "delta_E": 0.4059104376123489 + "Etot": -451.83334947184943, + "delta_E": 0.4059104610827389 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.8474677924014, - "delta_E": 0.07377502980778153 + "Etot": -451.84746664554524, + "delta_E": 0.07377503463598445 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.8520670010909, - "delta_E": 0.014117170649473187 + "Etot": -451.8520658557939, + "delta_E": 0.014117173695775637 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.85323959306214, - "delta_E": 0.004599208689539254 + "Etot": -451.85323844809227, + "delta_E": 0.0045992102488949535 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.853911495571, - "delta_E": 0.0011725919709942652 + "Etot": -451.8539103503513, + "delta_E": 0.0011725922981399711 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.8542106806914, - "delta_E": 0.0006719025090739923 + "Etot": -451.85420953518894, + "delta_E": 0.0006719022590743827 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.854280875596, - "delta_E": 0.00029918512037075583 + "Etot": -451.8542779211086, + "delta_E": 0.0002991848377918816 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.8542980266689, - "delta_E": 7.019490452327494e-05 + "Etot": -451.8542896336272, + "delta_E": 6.838591941639782e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.85430087197386, - "delta_E": 1.7151072797192403e-05 + "Etot": -451.85429633612927, + "delta_E": 1.1712518692718046e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.85430143048245, - "delta_E": 2.8453051888868366e-06 + "Etot": -451.8543009695333, + "delta_E": 6.702502228814466e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.85430466433604, - "delta_E": 5.585084433896943e-07 + "Etot": -451.85430314979726, + "delta_E": 4.633404016171471e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -20.91165867891958, - -6.174965981134508e-18, - -3.560934159718064, - -1.9897136281918156e-07, - -3.844723708038546e-05, - -2.2844422114955818e-12, - -3.373113979069589, - 1.3141502433459333e-08, - -3.560934159718064, - 1.9897136281918156e-07, - -21.9290386412228, - 8.806767683894417e-16, - -4.087965211767383e-05, - -2.796040058467756e-13, - -3.5439345183622457, - 1.9759685329764096e-07, - -3.844723708038546e-05, - 2.2844422114955818e-12, - -4.087965211767383e-05, - 2.796040058467756e-13, - -0.00016225192272437144, - 7.700228144979016e-21, - -4.177112253665891, - 2.0978465900410578e-07, - -3.373113979069589, - -1.3141502433459333e-08, - -3.5439345183622457, - -1.9759685329764096e-07, - -4.177112253665891, - -2.0978465900410578e-07, - -16.4211488062256, - 1.0277255251613874e-15 + -20.909895461625297, + 4.766214399173422e-16, + -3.560975920517151, + 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-4.276698323138085, + -1.4052229586172431e-08, + -22.139497217194375, + 1.9331676072326237e-15, + -4.308019178783663, + 1.5986232230386988e-07, + -3.1731680584144177, + -1.3122565894006178e-08, + -3.3429199841588675, + -1.8693525511524267e-07, + -4.308019178783663, + -1.5986232230386988e-07, + -17.289477260976156, + -4.650404286523978e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json index 26058ad3a..09791e5a4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.66034226616443, + "energy": -451.6603429137954, "odd_energy": 0.0, "homo_energy": -14.174, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.5804 ] ], - "lambda_ii": -16.390588070281915, + "lambda_ii": -16.390587359460074, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.18457053454966 + "Etot": -448.1845713138583 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.15678670763464 + "Etot": -451.15678737150506 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.56471419439947, - "delta_E": 2.9722161730847225 + "Etot": -451.56471484508194, + "delta_E": 2.972216057646685 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.63899496537607, - "delta_E": 0.4079274867649646 + "Etot": -451.638995613604, + "delta_E": 0.4079274735767769 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.6533666207786, - "delta_E": 0.07428077097635905 + "Etot": -451.6533672677587, + "delta_E": 0.07428076852209087 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.6580748471785, - "delta_E": 0.014371655402697012 + "Etot": -451.65807549336944, + "delta_E": 0.01437165415472907 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.6597226002403, - "delta_E": 0.00470822639983582 + "Etot": -451.6597232460622, + "delta_E": 0.00470822561087712 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.6600665760851, - "delta_E": 0.0016477530618689608 + "Etot": -451.6600672218097, + "delta_E": 0.0016477526927666476 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.66024022678465, - "delta_E": 0.0003439758446908512 + "Etot": -451.66024087256716, + "delta_E": 0.00034397574743654896 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.6603092474778, - "delta_E": 0.0001736506997248679 + "Etot": -451.6603098933212, + "delta_E": 0.00017365075734272287 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.6603294854577, - "delta_E": 6.902069292332766e-05 + "Etot": -451.66033013133404, + "delta_E": 6.902075402145874e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.6603388314159, - "delta_E": 2.023798009871797e-05 + "Etot": -451.6603394772986, + "delta_E": 2.0238013064639304e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.6603406384146, - "delta_E": 9.345958242368734e-06 + "Etot": -451.66034128429607, + "delta_E": 9.345964526195378e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.6603415033869, - "delta_E": 1.8069986442698081e-06 + "Etot": -451.66034214926293, + "delta_E": 1.8069974841787439e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -20.90667818802604, - 8.727637402404706e-16, - -3.5522991514907005, - -2.0188388336533244e-07, - -3.2392332575979768, - -2.0570188488858034e-07, - -3.9679794156313896e-05, - 9.10859813730872e-14, - -3.5522991514907005, - 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-462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json index 706467e30..c161c74b3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -5.2103 ] ], - "lambda_ii": -0.20466275858745386, + "lambda_ii": -0.20466275860308863, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.73145055033746 + "Etot": -465.73145055033797 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.9621196343834 + "Etot": -465.96211963434587 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.0155030914523, - "delta_E": 0.23066908404607747 + "Etot": -466.0155030913695, + "delta_E": 0.23066908400798972 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.0308902424095, - "delta_E": 0.053383457068691256 + "Etot": -466.03089024233765, + "delta_E": 0.05338345702354484 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.03557985448504, - "delta_E": 0.015387150957248632 + "Etot": -466.0355798544159, + "delta_E": 0.015387150968076038 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.0369742022309, - "delta_E": 0.0046896120756553875 + "Etot": -466.036974202158, + "delta_E": 0.004689612078362376 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.0374776918504, - "delta_E": 0.0013943477458319552 + "Etot": -466.0374776917716, + "delta_E": 0.0013943477420616547 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.0376442967632, - "delta_E": 0.0005034896196517057 + "Etot": -466.03764429668234, + "delta_E": 0.0005034896135612265 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.0376976818324, - "delta_E": 0.00016660491272457083 + "Etot": -466.0376976817505, + "delta_E": 0.00016660491088776161 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.0377135546661, - "delta_E": 5.3385069130177295e-05 + "Etot": -466.0377135545853, + "delta_E": 5.3385068163433026e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.03771958278526, - "delta_E": 1.5872833801006344e-05 + "Etot": -466.0377195827044, + "delta_E": 1.587283457440041e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.0377211000895, - "delta_E": 6.0281189591519905e-06 + "Etot": -466.0377211000084, + "delta_E": 6.028119152500574e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -466.03772187776315, - "delta_E": 1.5173044730300166e-06 + "Etot": -466.03772187768146, + "delta_E": 1.517304086332986e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -12.818401750798625, - 1.020669635046557e-15, - -3.483649129547603, - -1.9726547546893784e-07, - -3.3536882340475462, - -2.0837930057289136e-07, - -3.4647200020548, - 4.147088437773233e-09, - -0.09211862878898348, - 4.502445428934996e-07, - -3.483649129547603, - 1.9726547546893784e-07, - -14.568532007249749, - -2.4684539981716147e-16, - -3.674684547749347, - -2.4782733289173106e-08, - -3.7665200763790065, - 2.0139738402805223e-07, - -0.023614774091288145, - -2.6462479983356585e-07, - -3.3536882340475462, - 2.0837930057289136e-07, - -3.674684547749347, - 2.4782733289173106e-08, - -9.116545783521712, - 1.1821966310406684e-15, - -3.868328841807549, - 1.9415362929119503e-07, - -0.047560954972401495, - 1.1189758289490281e-07, - -3.4647200020548, - -4.147088437773233e-09, - -3.7665200763790065, - -2.0139738402805223e-07, - -3.868328841807549, - -1.9415362929119503e-07, - -9.282696096007925, - 1.2639065366917707e-15, - -0.04458698733387641, - -8.167088688438321e-08, - -0.09211862878898348, - -4.502445428934996e-07, - -0.023614774091288145, - 2.6462479983356585e-07, - -0.047560954972401495, - -1.1189758289490281e-07, - -0.04458698733387641, - 8.167088688438321e-08, - -0.20466275858745386, - 1.7051946964091405e-16 + -12.818401913783404, + 5.058679771001788e-16, + -3.483648824620686, + -1.8236266849390795e-07, + -3.3536888606039974, + -1.9956744643438884e-07, + -3.4647194240877925, + 1.5900037612939162e-08, + -0.09211863140643893, + 4.507344090139509e-07, + -3.483648824620686, + 1.8236266849390795e-07, + -14.568531329952293, + 1.2744359851471488e-15, + -3.6746855216809986, + -2.4767028763115876e-08, + -3.7665195172476755, + 2.043242827846371e-07, + -0.02361477323389576, + -2.6363288392871695e-07, + -3.3536888606039974, + 1.9956744643438884e-07, + -3.6746855216809986, + 2.4767028763115876e-08, + -9.116546908594326, + 6.937446480867551e-16, + -3.8683291225171614, + 1.9601885802807495e-07, + -0.04756095869616147, + 1.123797314777197e-07, + -3.4647194240877925, + -1.5900037612939162e-08, + -3.7665195172476755, + -2.043242827846371e-07, + -3.8683291225171614, + -1.9601885802807495e-07, + -9.282695485028444, + -2.1882603854890944e-16, + -0.04458697837848029, + -8.120027089544005e-08, + -0.09211863140643893, + -4.507344090139509e-07, + -0.02361477323389576, + 2.6363288392871695e-07, + -0.04756095869616147, + -1.123797314777197e-07, + -0.04458697837848029, + 8.120027089544005e-08, + -0.20466275860308863, + 1.8528159458260885e-16 ] ] }, @@ -391,38 +391,38 @@ ], "complex128", [ - -12.162895998761128, - 8.158683804890496e-16, - -3.551630754466109, - -2.0033228214634968e-07, - -3.356557032731644, - -2.0959714013496993e-07, - -3.4669076526959732, - 2.4496247689445473e-09, - -3.551630754466109, - 2.0033228214634968e-07, - -14.462924834525184, - 6.818569553868101e-16, - -3.6580578040996077, - -2.5961542815477367e-08, - -3.7510063833277894, - 2.0110764478168714e-07, - -3.356557032731644, - 2.0959714013496993e-07, - -3.6580578040996077, - 2.5961542815477367e-08, - -8.949840919135909, - 8.686343225492411e-16, - -3.8229735509605125, - 1.942284365228546e-07, - -3.4669076526959732, - -2.4496247689445473e-09, - -3.7510063833277894, - -2.0110764478168714e-07, - -3.8229735509605125, - -1.942284365228546e-07, - -9.11887219030795, - 2.8478152193266626e-16 + -12.162896152266436, + 1.0841106570398845e-16, + -3.5516304072554012, + -1.8158541541035553e-07, + -3.3565576670171513, + -1.9962868233084604e-07, + -3.4669071238670246, + 1.5302112809644317e-08, + -3.5516304072554012, + 1.8158541541035553e-07, + -14.46292417251897, + -4.954852180328299e-16, + -3.6580587873981583, + -2.651634084936355e-08, + -3.751005825540162, + 2.034905164472689e-07, + -3.3565576670171513, + 1.9962868233084604e-07, + -3.6580587873981583, + 2.651634084936355e-08, + -8.949842038351095, + 6.780608357028297e-16, + -3.822973828838, + 1.9610402289864046e-07, + -3.4669071238670246, + -1.5302112809644317e-08, + -3.751005825540162, + -2.034905164472689e-07, + -3.822973828838, + -1.9610402289864046e-07, + -9.118871579382757, + -2.4111654559389767e-16 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json index 114d65bfa..417de41c4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05046112150143, - 1.7701584902029347e-16, - 13.894664728305818, - -0.5007944005849847, - 8.930452746576204, - -0.7743099303455374, + 2.7142430183111665e-16, + 13.894664728305825, + -0.5007944005849836, + 8.9304527465762, + -0.7743099303455369, 7.4736241801303525, 1.8596590946147986, - 6.216166065203608, - -1.0819918539211524, - 13.894664728305818, - 0.5007944005849847, - 162.81537255860363, - 4.130369810473513e-16, - 4.943163659046102, - 0.16580259339121764, - 3.5760970262855674, - 0.24834668842894805, - 2.253922191808077, - -0.3145885601844371, - 8.930452746576204, - 0.7743099303455374, - 4.943163659046102, - -0.16580259339121764, + 6.216166065203605, + -1.0819918539211497, + 13.894664728305825, + 0.5007944005849836, + 162.81537255860368, + 6.903618111791444e-16, + 4.943163659046106, + 0.16580259339121556, + 3.5760970262855705, + 0.24834668842894672, + 2.2539221918080723, + -0.3145885601844385, + 8.9304527465762, + 0.7743099303455369, + 4.943163659046106, + -0.16580259339121556, 156.29951138043643, - 5.192464904595275e-16, - 2.0267626121829956, - -0.1774925917062513, - 1.0625530056771941, - -1.1791303441312813, + 4.071364527466749e-16, + 2.0267626121829965, + -0.17749259170625226, + 1.0625530056771935, + -1.1791303441312802, 7.4736241801303525, -1.8596590946147986, - 3.5760970262855674, - -0.24834668842894805, - 2.0267626121829956, - 0.1774925917062513, + 3.5760970262855705, + -0.24834668842894672, + 2.0267626121829965, + 0.17749259170625226, 157.1917656150188, - 4.130369810473513e-16, - 2.448529720699711, - -0.03546753725273606, - 6.216166065203608, - 1.0819918539211524, - 2.253922191808077, - 0.3145885601844371, - 1.0625530056771941, - 1.1791303441312813, - 2.448529720699711, - 0.03546753725273606, + 4.720422640541159e-17, + 2.4485297206997103, + -0.035467537252738705, + 6.216166065203605, + 1.0819918539211497, + 2.2539221918080723, + 0.3145885601844385, + 1.0625530056771935, + 1.1791303441312802, + 2.4485297206997103, + 0.035467537252738705, 157.77186619470203, - -7.080633960811739e-17 + 2.3602113202705794e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55492215618412, - -4.248380376487042e-16, + -8.260739620947026e-16, 14.642596845375966, - 0.5212418001609699, + 0.5212418001609707, 9.394354670969117, - -0.9463702574259837, - 7.03947705814659, - 0.49360017375011883, + -0.9463702574259832, + 7.039477058146593, + 0.49360017375011944, 14.642596845375966, - -0.5212418001609699, - 163.57786894363326, - -2.8322535843246945e-16, - 4.894151269109878, - 0.4945947989088262, + -0.5212418001609707, + 163.5778689436332, + -1.1801056601352897e-16, + 4.89415126910988, + 0.49459479890882485, 3.8683405949263996, - -0.1927899754342516, + -0.19278997543425103, 9.394354670969117, - 0.9463702574259837, - 4.894151269109878, - -0.4945947989088262, + 0.9463702574259832, + 4.89415126910988, + -0.49459479890882485, 158.00984187278266, - 8.9688030170282e-16, - 2.916192443154619, + 8.02471848891997e-16, + 2.9161924431546216, 1.9406297632250464, - 7.03947705814659, - -0.49360017375011883, + 7.039477058146593, + -0.49360017375011944, 3.8683405949263996, - 0.1927899754342516, - 2.916192443154619, + 0.19278997543425103, + 2.9161924431546216, -1.9406297632250464, - 156.4667244734488, - 0.0 + 156.4667244734489, + 6.284062640220417e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json index 5647f7f0b..da77fa6ff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.3107523934561, - "odd_energy": 2.187740020961016, + "energy": -463.31075239889833, + "odd_energy": 2.187740015518739, "homo_energy": -11.3311, "lumo_energy": -1.6317, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3107523946438 + "Etot": -463.3107524002456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8296985872392639 + "Etot": -0.8296985872414409 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -19.362837125496537, - -1.414214788162634e-16, - -3.8578524772372513, - -2.2196540217744908e-07, - -3.7200089583587417, - -2.1935122613759957e-07, - -3.828448823460625, - 1.442479705683967e-08, + -19.36283735681972, + 9.474101815893752e-16, + -3.8578522033818676, + -2.1193477564561595e-07, + -3.7200095931829416, + -2.114968007275199e-07, + -3.8284482336956596, + 2.548218293143096e-08, 0.0, 0.0, 0.0, 0.0, - -3.8578524772372513, - 2.2196540217744908e-07, - -20.637754574246557, - -6.606169644954817e-17, - -3.9615277417639847, - -3.706773385939768e-08, - -4.056038302753296, - 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1.436607448860516e-06, + 0.027127186476789265, + 3.4089105693115276e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json index c50978914..0ebf393d2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -465.73383480800146, + "energy": -465.7338348107226, "odd_energy": 0.0, "homo_energy": 0.0367, "lumo_energy": null, @@ -140,7 +140,7 @@ -5.404 ] ], - "lambda_ii": 0.0363218294569621, + "lambda_ii": 0.03632182966333182, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.47540985904857 + "Etot": -465.47540985904965 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.671418509033 + "Etot": -465.67141850942045 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.71611344450184, - "delta_E": 0.19600864998441697 + "Etot": -465.7161134450374, + "delta_E": 0.19600865037082407 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.72862445815576, - "delta_E": 0.044694935468841686 + "Etot": -465.72862445872283, + "delta_E": 0.04469493561704305 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.7322781250272, - "delta_E": 0.012511013653914474 + "Etot": -465.7322781256049, + "delta_E": 0.012511013685236954 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.7333241121479, - "delta_E": 0.0036536668714657002 + "Etot": -465.7333241127305, + "delta_E": 0.0036536668820999086 }, 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1.2335766479448359e-08, - -3.579465565863638, - 2.006492296360176e-07, - -13.454611247631933, - 6.307527315122784e-16, - -3.6073314875534166, - -2.426997504209444e-08, - -3.6821061319858837, - 1.9423410479686398e-07, - -3.445646797223475, - 2.1331463465365792e-07, - -3.6073314875534166, - 2.426997504209444e-08, - -9.16781218002463, - 7.627014004011591e-16, - -3.838766388104352, - 1.939317730232851e-07, - -3.558766611447584, - -1.2335766479448359e-08, - -3.6821061319858837, - -1.9423410479686398e-07, - -3.838766388104352, - -1.939317730232851e-07, - -9.319547877875424, - 6.239205218936179e-16 + -13.686389357782472, + -2.4193090016106045e-16, + -3.579465383851328, + -2.0145866737996774e-07, + -3.445647438465913, + -2.0849195326764976e-07, + -3.5587659611373144, + 2.0070980757543114e-08, + -3.579465383851328, + 2.0145866737996774e-07, + -13.454610607263822, + 1.3750116721906354e-16, + -3.6073323042254395, + -1.9820828493064996e-08, + -3.6821055512990117, + 2.0145168144937118e-07, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05046112150143, - 1.7701584902029347e-16, - 13.894664728305818, - -0.5007944005849847, - 8.930452746576204, - -0.7743099303455374, + 2.7142430183111665e-16, + 13.894664728305825, + -0.5007944005849836, + 8.9304527465762, + -0.7743099303455369, 7.4736241801303525, 1.8596590946147986, - 6.216166065203608, - -1.0819918539211524, - 13.894664728305818, - 0.5007944005849847, - 162.81537255860363, - 4.130369810473513e-16, - 4.943163659046102, - 0.16580259339121764, - 3.5760970262855674, - 0.24834668842894805, - 2.253922191808077, - -0.3145885601844371, - 8.930452746576204, - 0.7743099303455374, - 4.943163659046102, - -0.16580259339121764, + 6.216166065203605, + -1.0819918539211497, + 13.894664728305825, + 0.5007944005849836, + 162.81537255860368, + 6.903618111791444e-16, + 4.943163659046106, + 0.16580259339121556, + 3.5760970262855705, + 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+ -0.49459479890882485, 158.00984187278266, - 8.9688030170282e-16, - 2.916192443154619, + 8.02471848891997e-16, + 2.9161924431546216, 1.9406297632250464, - 7.03947705814659, - -0.49360017375011883, + 7.039477058146593, + -0.49360017375011944, 3.8683405949263996, - 0.1927899754342516, - 2.916192443154619, + 0.19278997543425103, + 2.9161924431546216, -1.9406297632250464, - 156.4667244734488, - 0.0 + 156.4667244734489, + 6.284062640220417e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json index f7e295922..1c99e1769 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.3107523934561, - "odd_energy": 2.187740020961016, + "energy": -463.31075239889833, + "odd_energy": 2.187740015518739, "homo_energy": -11.3311, "lumo_energy": -1.6317, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3107523946438 + "Etot": -463.3107524002456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8296985872392639 + "Etot": -0.8296985872414409 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -19.362837125496537, - -1.414214788162634e-16, - -3.8578524772372513, - -2.2196540217744908e-07, - -3.7200089583587417, - -2.1935122613759957e-07, - -3.828448823460625, - 1.442479705683967e-08, + -19.36283735681972, + 9.474101815893752e-16, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.343028815380955 + "Etot": 5.343028809938951 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -20.04943527450992, - -1.3364431898377065e-16, - -3.5942784665876033, - -2.0259724725575092e-07, - -3.436066802414895, - -2.1186032051865303e-07, - -3.556712316764041, - 1.0387826517744158e-08, + -20.04943542689364, + 9.364609565892603e-16, + -3.594278203772134, + -1.9386870553852347e-07, + -3.436067439577767, + -2.065123076170388e-07, + -3.5567116683535827, + 1.8919029305436277e-08, 0.0, 0.0, 0.0, 0.0, - -3.5942784665876033, - 2.0259724725575092e-07, - -21.186939573047788, - 9.114935764184851e-17, - -3.667922793169544, - -2.6000663101442996e-08, - -3.766954112862505, - 2.027315817474863e-07, + -3.594278203772134, + 1.9386870553852347e-07, + -21.18693638115241, + -2.6249605684301307e-16, + -3.667923775247531, + -2.5979147716540042e-08, + 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- -3.76695411286251, - -2.0273158252234667e-07, - -3.818265310431254, - -1.9310874509389073e-07, - -10.910940925556273, - 1.5641052776200214e-15, + -3.5567116683535827, + -1.8919029528553944e-08, + -3.766953556998198, + -2.0581256264551798e-07, + -3.8182655830529524, + -1.9507247937495147e-07, + -10.910940298451175, + -4.98706712369719e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.44197648009761076, - 2.5673780621944757e-16, - -1.404804921995337, - -1.4366046713240632e-06, + -0.4419764800974127, + 1.141405051542108e-16, + -1.4048049219949197, + -1.436607448860516e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.404804921995337, - 1.4366046713240632e-06, - 0.027127186478005348, - 1.6408424647870132e-16 + -1.4048049219949197, + 1.436607448860516e-06, + 0.027127186476789265, + 3.4089105693115276e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.574723364687849, - 0.565955404114107, - 0.49967879366338014, - 0.49925065612053393, - 0.5663953466331265, - 0.5482666314723005 + 0.5747233581629032, + 0.5659551295795066, + 0.49967879722770003, + 0.49925066220635606, + 0.5663953466332385, + 0.5482666304513172 ], [ - 0.574723364687849, - 0.565955404114107, - 0.49967879366338014, - 0.49925065612053393, - 0.5663953466331265, - 0.5482666314723005 + 0.5747233581629032, + 0.5659551295795066, + 0.49967879722770003, + 0.49925066220635606, + 0.5663953466332385, + 0.5482666304513172 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json index ca597edae..d0712d65e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.87982046330347, - 2.3602113202705795e-16, - 13.71906722233099, - -0.498204187001095, - 8.808063875321482, - -0.779618606460615, + 2.4192166032773437e-16, + 13.719067222331002, + -0.49820418700109526, + 8.80806387532148, + -0.7796186064606153, 7.378813920889637, 1.8627606754726205, - 13.71906722233099, - 0.498204187001095, - 162.91609380833177, - 4.3368883009971913e-16, - 4.888716926941642, - 0.16806575999365714, - 3.5376278850308442, - 0.24787084164293402, - 8.808063875321482, - 0.779618606460615, - 4.888716926941642, - -0.16806575999365714, - 156.46120659918958, - 7.080633960811739e-16, - 1.9975598585692036, - -0.18612177973122307, + 13.719067222331002, + 0.49820418700109526, + 162.91609380833182, + 6.018538866689977e-16, + 4.888716926941646, + 0.16806575999365614, + 3.537627885030847, + 0.247870841642934, + 8.80806387532148, + 0.7796186064606153, + 4.888716926941646, + -0.16806575999365614, + 156.4612065991896, + 5.472739998877406e-16, + 1.9975598585692047, + -0.18612177973122432, 7.378813920889637, -1.8627606754726205, - 3.5376278850308442, - -0.24787084164293402, - 1.9975598585692036, - 0.18612177973122307, + 3.537627885030847, + -0.247870841642934, + 1.9975598585692047, + 0.18612177973122432, 157.35262390757444, - 6.077544149696742e-16 + 5.664507168649392e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.82395384121642, - 3.5993222634126323e-16, - 12.937066299714571, - 1.07947941878546, - 9.408844214937236, + 183.8239538412164, + 1.1801056601352897e-16, + 12.937066299714564, + 1.0794794187854597, + 9.408844214937233, 0.32412018724706076, - 7.372086378243655, - 0.9215285716284436, - 12.937066299714571, - -1.07947941878546, + 7.372086378243661, + 0.9215285716284446, + 12.937066299714564, + -1.0794794187854597, 163.82897526359557, - 2.6552377353044017e-16, - 5.450479717491399, - 0.6741742783778212, - 3.7204257943203256, - -1.4844861132990408, - 9.408844214937236, + 1.1801056601352897e-16, + 5.450479717491405, + 0.6741742783778217, + 3.720425794320331, + -1.484486113299043, + 9.408844214937233, -0.32412018724706076, - 5.450479717491399, - -0.6741742783778212, - 159.708700260721, - 2.1241901882435215e-16, - 2.436586458559152, - -0.05748643616940454, - 7.372086378243655, - -0.9215285716284436, - 3.7204257943203256, - 1.4844861132990408, - 2.436586458559152, - 0.05748643616940454, - 156.56659114388296, - -3.658327546419397e-16 + 5.450479717491405, + -0.6741742783778217, + 159.70870026072095, + 1.5341373581758765e-16, + 2.43658645855915, + -0.057486436169404305, + 7.372086378243661, + -0.9215285716284446, + 3.720425794320331, + 1.484486113299043, + 2.43658645855915, + 0.057486436169404305, + 156.56659114388302, + 1.1801056601352897e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json index 0e9ad3fb0..e6a18f0cb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.4984925691891 + "Etot": -465.4984925691894 }, { "iteration": 3, "eff iteration": 3, "Etot": -465.49849260354574, - "delta_E": 1.542214431816388e-07 + "delta_E": 1.542219265529174e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.49849261635933, - "delta_E": 3.43566770284824e-08 + "Etot": -465.49849261636035, + "delta_E": 3.4356387005716355e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4984926184581, - "delta_E": 1.2813592544622234e-08 + "Etot": -465.49849261845674, + "delta_E": 1.2814462612923362e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.8303010437870991 + "Etot": -0.830301113042248 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -15.19843537330659, - 1.0949181220636593e-15, - -3.594282917747663, - -2.0259692453782647e-07, - -3.4360656287009634, - -2.118584497895303e-07, - -3.5567117598489135, - 1.0388432741312468e-08, + -15.198435593230354, + 8.962989349913409e-16, + -3.594282654682559, + -1.9386850642920087e-07, + -3.4360662679852534, + -2.0651058169530502e-07, + -3.5567111138918457, + 1.89194864298755e-08, 0.0, 0.0, 0.0, 0.0, - -3.594282917747663, - 2.0259692453782647e-07, - -16.194465809284488, - 6.086992188767666e-16, - -3.6679196892844335, - -2.599927624671557e-08, - -3.766951036168478, - 2.0272913398082447e-07, + -3.594282654682559, + 1.9386850642920087e-07, + -16.194465211305964, + 2.597045692682706e-16, + -3.6679206745077297, + -2.5977836879274323e-08, + -3.7669504835910343, + 2.0581003510202227e-07, 0.0, 0.0, 0.0, 0.0, - -3.4360656287009634, - 2.118584497895303e-07, - -3.6679196892844335, - 2.599927624671557e-08, - -10.732463038564141, - 1.5352961975886879e-15, - -3.81825554485131, - 1.9311462019875638e-07, + -3.4360662679852534, + 2.0651058169530502e-07, + -3.6679206745077297, + 2.5977836879274323e-08, + -10.732464234217792, + 1.590432410120218e-15, + -3.8182558219916762, + 1.950783575749389e-07, 0.0, 0.0, 0.0, 0.0, - -3.5567117598489135, - -1.0388432741312468e-08, - -3.766951036168478, - -2.0272913398082447e-07, - -3.81825554485131, - -1.9311462019875638e-07, - -10.910935464218225, - 2.7751421857906585e-16, + -3.5567111138918457, + -1.89194864298755e-08, + -3.7669504835910343, + -2.0581003510202227e-07, + -3.8182558219916762, + -1.950783575749389e-07, + -10.910934910795685, + 6.501819739220838e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.4421344408380871, - 2.303910686161403e-16, - -1.4048664076116544, - -1.4366985820708762e-06, + -0.44213446008228036, + 1.505752950337875e-16, + -1.4048664023399091, + -1.4367013541822114e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.4048664076116544, - 1.4366985820708762e-06, - 0.026983918944584403, - 2.501980750276784e-16 + -1.4048664023399091, + 1.4367013541822114e-06, + 0.026983903561203778, + -2.1514950774303216e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -15.198435373306586, - 1.2168460960483247e-15, - -3.594282917747666, - -2.0259692499689575e-07, - -3.4360656287009634, - -2.1185845024213052e-07, - -3.5567117598489135, - 1.038843251500364e-08, + -15.198435593230352, + 8.549525715904558e-16, + -3.594282654682559, + -1.9386850607979954e-07, + -3.4360662679852534, + -2.0651058268918545e-07, + -3.5567111138918457, + 1.8919486227276418e-08, 0.0, 0.0, 0.0, 0.0, - -3.594282917747666, - 2.0259692499689575e-07, - -16.19446580928448, - 3.149389761308236e-16, - -3.6679196892844335, - -2.599927625726683e-08, - -3.7669510361684813, - 2.0272913307634628e-07, + -3.594282654682559, + 1.9386850607979954e-07, + -16.194465211305964, + -1.3897229274043958e-16, + -3.6679206745077275, + -2.5977837612760767e-08, + -3.7669504835910397, + 2.0581003541186335e-07, 0.0, 0.0, 0.0, 0.0, - -3.4360656287009634, - 2.1185845024213052e-07, - -3.6679196892844335, - 2.599927625726683e-08, - -10.732463038564141, - 1.578780856498041e-15, - -3.8182555448513127, - 1.9311462060713828e-07, + -3.4360662679852534, + 2.0651058268918545e-07, + -3.6679206745077275, + 2.5977837612760767e-08, + -10.732464234217796, + 1.7879098644138976e-15, + -3.8182558219916736, + 1.95078357420241e-07, 0.0, 0.0, 0.0, 0.0, - -3.5567117598489135, - -1.038843251500364e-08, - -3.7669510361684813, - -2.0272913307634628e-07, - -3.8182555448513127, - -1.9311462060713828e-07, - -10.910935464218229, - 2.8386462884974973e-16, + -3.5567111138918457, + -1.8919486227276418e-08, + -3.7669504835910397, + -2.0581003541186335e-07, + -3.8182558219916736, + -1.95078357420241e-07, + -10.910934910795683, + 4.904617198557023e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.4421344408380452, - 2.13895411388355e-16, - -1.4048664076116193, - -1.436698582061653e-06, + -0.44213446008229645, + 1.5864062287153466e-16, + -1.4048664023399322, + -1.4367013541208405e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4048664076116193, - 1.436698582061653e-06, - 0.02698391894461812, - 2.3033169058857837e-16 + -1.4048664023399322, + 1.4367013541208405e-06, + 0.026983903561182587, + -1.6075702864088053e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-pw2wan.json index 84e6ca899..732cbb80a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-w2kcp.json index 05d7e93b2..40a29346a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json index db6cf81e7..106a91033 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann.json @@ -129,7 +129,7 @@ "Im/Re ratio": [], "centers": [ [ - 3.348016, + 3.348017, -3.19214, -3.417119 ], @@ -151,9 +151,9 @@ ], "spreads": [ 0.51697195, - 0.47901781, - 0.50796491, - 0.50362979 + 0.47901783, + 0.50796487, + 0.50362981 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann_preproc.json index a7d5d075c..df8c2d0bb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-pw2wan.json index 341c10de6..9b3cdfac9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-w2kcp.json index c324b19b6..03e9afe2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann.json index 6d915b696..195df59ca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann_preproc.json index 96b996a0b..81ac30705 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json index 4e00bd99d..01acd44c6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json index e5425917a..8001a7c32 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_1-input_vectors_for_ml.json index 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json index e13b9fe85..3dd5d78ad 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.9578790978344, + "energy": -445.95787911144015, "odd_energy": 0.0, "homo_energy": 1.4842, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.7158 ] ], - "lambda_ii": -19.99340900983933, + "lambda_ii": -19.993409022337246, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.80516803863463 + "Etot": 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+ -2.8721199500644214, + 8.020382920493774e-08, + -3.871118073112299, + -1.5813010903859977e-07, + -4.147855392470043, + -6.877002651214301e-08, + -2.8721199500644214, + -8.020382920493774e-08, + -16.539555056438395, + 1.6355305172455163e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json index 2e3a176b8..1e121e49a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -439.9917233093803, + "energy": -439.9917233284283, "odd_energy": 0.0, "homo_energy": 2.2378, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.3991 ] ], - "lambda_ii": -26.36020932027004, + "lambda_ii": -26.360209298742028, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -436.4763572341818 + "Etot": -436.4763572581926 }, { "iteration": 2, "eff iteration": 2, - "Etot": -439.4942546756439 + "Etot": -439.49425469657496 }, { "iteration": 3, "eff iteration": 3, - "Etot": -439.88215922087056, - "delta_E": 3.017897441461866 + "Etot": -439.8821592412158, + "delta_E": 3.0178974383823536 }, { "iteration": 4, "eff iteration": 4, - "Etot": -439.96061810296754, - "delta_E": 0.38790454522687917 + "Etot": -439.9606181231178, + "delta_E": 0.3879045446409365 }, { "iteration": 5, "eff iteration": 5, - "Etot": -439.98090008121943, - "delta_E": 0.07845888209673386 + "Etot": -439.9809001012453, + "delta_E": 0.07845888190203099 }, { "iteration": 6, "eff iteration": 6, - "Etot": -439.9884417895437, - "delta_E": 0.02028197825201061 + "Etot": -439.9884418094951, + "delta_E": 0.020281978127494035 }, { "iteration": 7, "eff iteration": 7, - "Etot": -439.9907933791276, - "delta_E": 0.007541708324352941 + "Etot": -439.9907933990609, + "delta_E": 0.00754170824981715 }, { "iteration": 8, "eff iteration": 8, - "Etot": -439.99141303729425, - "delta_E": 0.002351589583680233 + "Etot": -439.99141305723174, + "delta_E": 0.0023515895656988145 }, { "iteration": 9, "eff iteration": 9, - "Etot": -439.991600626193, - "delta_E": 0.0006196581668685409 + "Etot": -439.99160064613216, + "delta_E": 0.0006196581707354963 }, { "iteration": 10, "eff iteration": 10, - "Etot": -439.99164747321026, - "delta_E": 0.0001875888987620603 + "Etot": -439.99164749315185, + "delta_E": 0.00018758890040552177 }, { "iteration": 11, "eff iteration": 11, - "Etot": -439.9916945901592, - "delta_E": 4.684701725418947e-05 + "Etot": -439.991694610099, + "delta_E": 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null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json index dc9c4050a..10f58de4e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.0595272314675, + "energy": -450.05952695391136, "odd_energy": 0.0, "homo_energy": 0.8206, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.602 ] ], - "lambda_ii": -15.9626523466867, + "lambda_ii": -15.96265259417682, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.691409037671 + "Etot": -446.6914087078462 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.55832444503267 + "Etot": -449.55832416048383 }, { "iteration": 3, "eff iteration": 3, - "Etot": -449.9648716295128, - "delta_E": 2.8669154073619336 + "Etot": -449.964871350163, + "delta_E": 2.8669154526375946 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.03777483038454, - "delta_E": 0.40654718447990046 + "Etot": -450.0377745519173, + "delta_E": 0.40654718967896186 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.05160745672174, - "delta_E": 0.07290320087175081 + "Etot": -450.0516071786462, + "delta_E": 0.07290320175438743 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.0565620121984, - "delta_E": 0.013832626337198594 + "Etot": -450.05656173437865, + "delta_E": 0.013832626728922518 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.05865065509124, - "delta_E": 0.004954555476772104 + "Etot": 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"delta_E": 8.63067605877325e-06 + "Etot": -450.05952681629736, + "delta_E": 8.630676445470417e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -450.0595300221429, - "delta_E": 8.51472543988413e-06 + "Etot": -450.0595297444314, + "delta_E": 8.514741681158865e-06 }, { "iteration": 15, "eff iteration": 15, - "Etot": -450.05953151118814, - "delta_E": 2.9281212866879444e-06 + "Etot": -450.0595312334862, + "delta_E": 2.9281340476895415e-06 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -20.104456279836217, - 1.3867682515431395e-15, - -2.923712537630975, - 2.6400024537576315e-08, - -3.709480167175449e-05, - -1.7138247081461858e-13, - -3.0892843249714814, - 1.2518723559737607e-07, - -2.923712537630975, - -2.6400024537576315e-08, - -25.594016505275306, - 1.3759860750765919e-16, - -4.694263932252908e-05, - -4.854575553332547e-13, - -4.079121073870072, - 6.353796235045152e-08, - -3.709480167175449e-05, - 1.7138247081461858e-13, - -4.694263932252908e-05, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json index bd6e1d925..efc22a729 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.2232029380578, + "energy": -450.22320233396505, "odd_energy": 0.0, "homo_energy": -13.9644, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.65 ] ], - "lambda_ii": -15.81347164528163, + "lambda_ii": -15.813535526389895, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.8858314997668 + "Etot": -446.88583179383454 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.7240887891396 + "Etot": -449.7240890411946 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.12778793356273, - "delta_E": 2.8382572893725415 + "Etot": -450.1277881805994, + "delta_E": 2.8382572473597976 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.20099468099704, - "delta_E": 0.4036991444231105 + "Etot": -450.2009949271594, + "delta_E": 0.40369913940475993 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.21511475364946, - "delta_E": 0.0732067474345375 + "Etot": -450.2151149994493, + "delta_E": 0.0732067465602167 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.2201956708923, - "delta_E": 0.01412007265237302 + "Etot": -450.2201959164653, + "delta_E": 0.014120072289941332 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.22231260663636, - "delta_E": 0.005080917242755355 + "Etot": -450.2223128520428, + "delta_E": 0.005080917015763977 }, { "iteration": 8, "eff iteration": 8, - "Etot": -450.2229407193178, - "delta_E": 0.0021169357441701447 + "Etot": -450.2229409646727, + "delta_E": 0.0021169355776970754 }, { "iteration": 9, "eff iteration": 9, - "Etot": -450.22312734920814, - "delta_E": 0.0006281126812617974 + "Etot": -450.22312759455474, + "delta_E": 0.0006281126298310846 }, { "iteration": 10, "eff iteration": 10, - "Etot": -450.2231626762161, - "delta_E": 0.00018662989043575343 + "Etot": -450.2231630572125, + "delta_E": 0.00018662988212176678 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.22318118381787, - "delta_E": 3.5327007940286546e-05 + "Etot": -450.22318173611404, + "delta_E": 3.546265767890722e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.2231900871525, - "delta_E": 1.850760169920291e-05 + "Etot": -450.22319041421406, + "delta_E": 1.8678901423044003e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.2232013092502, - "delta_E": 8.903334582700186e-06 + "Etot": -450.22320302730725, + "delta_E": 8.67810019494183e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -450.22320391827145, - "delta_E": 1.1222097734254279e-05 + "Etot": -450.22320354677777, + "delta_E": 1.261309323192178e-05 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -20.139150626312126, - 5.391420799747312e-16, - -2.9338954058213655, - 2.2407875377619895e-08, - -3.1452069240211613, - -3.175776815464386e-08, - -3.6557853161702915e-05, - 1.3341992028257157e-12, - -2.9338954058213655, - -2.2407875377619895e-08, - -25.645819109257452, - 1.6961407401685984e-15, - -3.9962197178020595, - -5.699230239900779e-08, - -4.785937326498944e-05, - 5.951672971639738e-13, - -3.1452069240211613, - 3.175776815464386e-08, - -3.9962197178020595, - 5.699230239900779e-08, - -16.174816068535815, - 1.4691777059882504e-15, - -3.624546472614169e-05, - 5.654669059156547e-13, - -3.6557853161702915e-05, - -1.3341992028257157e-12, - -4.785937326498944e-05, - -5.951672971639738e-13, - -3.624546472614169e-05, - -5.654669059156547e-13, - -0.0001581347164528163, - -7.408238381718855e-22 + -20.13915518396782, + 1.4468528112322663e-15, + -2.933910330707231, + 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+ 5.329332832722088e-08, + -17.09325457073044, + 2.2128496415184698e-15, + -3.8303785091469518, + 4.95718288768233e-08, + -3.865697192543036, + -8.148819921660127e-08, + -4.965591454659554, + -4.3459636349708395e-08, + -3.8303785091469518, + -4.95718288768233e-08, + -21.581402684054748, + 5.224980789673226e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json index c55be174a..5574c61b7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -4.2036 ] ], - "lambda_ii": 0.7785699777765296, + "lambda_ii": 0.7785699777712873, "orbital_data": { "charge": [ [ @@ -244,90 +244,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.1079057837287 + "Etot": -463.1079057837323 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.6265942630259 + "Etot": -463.6265942630232 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.7487351016667, - "delta_E": 0.518688479297091 + "Etot": -463.748735101655, + "delta_E": 0.5186884792910229 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.786530096839, - "delta_E": 0.1221408386407576 + "Etot": -463.7865300968254, + "delta_E": 0.12214083863157377 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.7997385272413, - "delta_E": 0.037794995172348134 + "Etot": -463.79973852722793, + "delta_E": 0.03779499517060932 }, { "iteration": 6, "eff iteration": 6, - "Etot": 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json index 7ec271202..6c01c5261 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96804541085464, - 6.726602262771151e-16, - 13.907822626597634, - -0.5416286058633327, + 183.96804541085461, + 6.608591696757622e-16, + 13.907822626597639, + -0.5416286058633312, 8.937789250812841, - -0.7536988356653331, - 7.55465701350006, - 1.8880924603467362, - 6.2052054333952205, - -1.1057350957614474, - 13.907822626597634, - 0.5416286058633327, - 162.8033261077855, - 4.720422640541159e-17, + -0.7536988356653335, 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"BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json index 39a75d40c..7c7d8a92c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -461.22432149750466, - "odd_energy": 2.1455753639629096, + "energy": -461.22432149478357, + "odd_energy": 2.145575366684048, "homo_energy": -11.2518, "lumo_energy": -1.9255, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.22432149660483 + "Etot": -461.22432149353915 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -3.3474936614030515 + "Etot": -3.3474936614027793 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.30330388176558, - 1.3644342182431103e-15, - -3.3000391039029067, - 3.615273341947216e-08, - -3.5713639639655717, - -3.6509560830350586e-08, - -3.53105885415894, - 1.3083076379863587e-07, + -18.303303867816368, + -3.2178869191359944e-16, + -3.3000390797463464, + 3.6248809078541293e-08, + -3.571364048759961, + -3.647224215600688e-08, + -3.531058765398919, + 1.3088000819440234e-07, 0.0, 0.0, 0.0, 0.0, - -3.3000391039029067, - -3.615273341947216e-08, - -25.002004912973476, - 9.323215112591834e-16, - -4.596406141102053, - -5.484971510754771e-08, - -4.695444515617474, - 5.73976506721921e-08, + -3.3000390797463464, + -3.6248809078541293e-08, + -25.002004889421624, + 2.093610729136439e-15, + -4.596406406619406, + -5.4852726189388216e-08, + -4.69544427999602, + 5.741329289929422e-08, 0.0, 0.0, 0.0, 0.0, - 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-5.935523743054752e-08, - -3.217233085221004, - -6.221073535994201e-08, - -10.205038603823434, - -3.7728949521311285e-16, + -3.2334898592573076, + -1.1896408386004176e-07, + -4.367724741517962, + -5.9366146773608985e-08, + -3.2172330995287246, + -6.2220528468934e-08, + -10.205038366115394, + 1.3191759840184657e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -1.2805270348315791, - -1.9577889494554372e-16, - -0.9941666509233876, - 2.206057300213997e-08, + -1.2805270348338, + 2.3036675004446077e-16, + -0.9941666509223794, + 2.2058733832263088e-08, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -0.9941666509233876, - -2.206057300213997e-08, - -0.3932197958699219, - 2.7249183599082796e-17 + -0.9941666509223794, + -2.2058733832263088e-08, + -0.3932197958676027, + 4.913016190168867e-18 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json index 885dc2d02..36da89bbe 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -7.1535 ] ], - "lambda_ii": -2.2939201550156536, + "lambda_ii": -2.2939201550225854, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.05444322187975 + "Etot": -465.0544432218781 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.0616651376477 + "Etot": -465.06166513764606 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.0637019334682, + "Etot": -465.0637019334663, "delta_E": 0.007221915768037472 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0642708088815, - "delta_E": 0.002036795820527694 + "Etot": -465.0642708088801, + "delta_E": 0.0020367958200443385 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0644449211263, - "delta_E": 0.0005688754132490113 + "Etot": -465.0644449211247, + "delta_E": 0.0005688754138290492 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.0644879501869, - "delta_E": 0.0001741122447598799 + "Etot": -465.0644879501848, + "delta_E": 0.00017411224456653212 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.06451026292655, - "delta_E": 4.302906048798792e-05 + "Etot": -465.0645102629247, + "delta_E": 4.302906019796627e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.064519663876, - "delta_E": 2.231273974912205e-05 + "Etot": -465.0645196638739, + "delta_E": 2.231274003914479e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.06452136732713, - "delta_E": 9.400949362552e-06 + "Etot": -465.0645213673242, + "delta_E": 9.400949169203416e-06 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.06452250691245, - "delta_E": 1.7034513323841e-06 + "Etot": -465.06452250690944, + "delta_E": 1.703450075618771e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.0645231102381, - "delta_E": 1.1395852017447184e-06 + "Etot": -465.06452311023514, + "delta_E": 1.1395852984189557e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -14.56931917807906, - -5.3633020511853915e-17, - -3.028545158892674, - 2.564953916901873e-08, - -3.285334872532862, - -2.252580216687083e-08, - -3.2421740960548746, - 1.1898212260053317e-07, - -0.0026269436338322363, - -1.8930809743360165e-09, - -3.028545158892674, - -2.564953916901873e-08, - -19.664465264275588, - 9.9618660896452e-16, - -4.263694433851646, - -4.972251922232473e-08, - -4.355052663125512, - 5.9257412738159546e-08, - -0.010014027033441989, - 1.4070342733723933e-09, - -3.285334872532862, - 2.252580216687083e-08, - -4.263694433851646, - 4.972251922232473e-08, - -10.482836901288525, - 1.3337045977765239e-15, - -3.2305619463316986, - 6.229738518884316e-08, - -0.0005611375317429024, - -1.5182589140761314e-09, - -3.2421740960548746, - -1.1898212260053317e-07, - -4.355052663125512, - -5.9257412738159546e-08, - -3.2305619463316986, - -6.229738518884316e-08, - -10.34858268093214, - 5.002000371252433e-16, - -0.0012096110014651064, - 1.945627307992194e-09, - -0.0026269436338322363, - 1.8930809743360165e-09, - -0.010014027033441989, - -1.4070342733723933e-09, - -0.0005611375317429024, - 1.5182589140761314e-09, - -0.0012096110014651064, - -1.945627307992194e-09, - -2.2939201550156536, - 2.6911048325254728e-17 + -14.569319166834692, + 7.324901644082307e-16, + -3.028545136743914, + 2.5733539252422154e-08, + -3.285334961129574, + -2.2493594689101595e-08, + -3.2421740057617345, + 1.1902567209782881e-07, + -0.002626943626158906, + -1.8929448015178034e-09, + -3.028545136743914, + -2.5733539252422154e-08, + -19.6644652444065, + 1.0622242942272211e-16, + -4.2636947097549145, + -4.972824760473223e-08, + -4.3550524207655235, + 5.9269012844162554e-08, + -0.010014027026899413, + 1.407069452177706e-09, + -3.285334961129574, + 2.2493594689101595e-08, + -4.2636947097549145, + 4.972824760473223e-08, + -10.482837170782233, + 5.480978643929795e-16, + -3.2305619608680907, + 6.230720427279869e-08, + -0.0005611376914863829, + -1.518202388425228e-09, + -3.2421740057617345, + -1.1902567209782881e-07, + -4.3550524207655235, + -5.9269012844162554e-08, + -3.2305619608680907, + -6.230720427279869e-08, + -10.348582442918714, + 1.0596398644521537e-15, + -0.0012096108931917101, + 1.945671499923914e-09, + -0.002626943626158906, + 1.8929448015178034e-09, + -0.010014027026899413, + -1.407069452177706e-09, + -0.0005611376914863829, + 1.518202388425228e-09, + -0.0012096108931917101, + -1.945671499923914e-09, + -2.2939201550225854, + 2.5160972123221132e-17 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -14.530621971837387, - 1.195704307928793e-15, - -3.050058671134943, - 2.594224460873927e-08, - -3.2998650214870824, - -2.3205197262362342e-08, - -3.2554079930979434, - 1.200471970483456e-07, - -3.050058671134943, - -2.594224460873927e-08, - -19.600010475166826, - -4.218721974577775e-16, - -4.255942128745151, - -5.058400660127465e-08, - -4.347776099092505, - 5.980947947261943e-08, - -3.2998650214870824, - 2.3205197262362342e-08, - -4.255942128745151, - 5.058400660127465e-08, - -10.453686090349516, - -1.3565713057796457e-15, - -3.2297917781480328, - 6.332599787418326e-08, - -3.2554079930979434, - -1.200471970483456e-07, - -4.347776099092505, - -5.980947947261943e-08, - -3.2297917781480328, - -6.332599787418326e-08, - -10.320089832616727, - 9.258973398829954e-16 + -14.530621960527323, + 9.215127801193925e-16, + -3.050058648954179, + 2.602571081936181e-08, + -3.2998651108303085, + -2.3173167207733932e-08, + -3.255407902115397, + 1.2009060018293306e-07, + -3.050058648954179, + -2.602571081936181e-08, + -19.600010455415916, + 2.2369634231527667e-16, + -4.255942403837305, + -5.05894879404562e-08, + -4.347775857482253, + 5.982127204496166e-08, + -3.2998651108303085, + 2.3173167207733932e-08, + -4.255942403837305, + 5.05894879404562e-08, + -10.453686359413195, + 1.0311478873974282e-15, + -3.2297917926925392, + 6.333580876518513e-08, + -3.255407902115397, + -1.2009060018293306e-07, + -4.347775857482253, + -5.982127204496166e-08, + -3.2297917926925392, + -6.333580876518513e-08, + -10.320089594939143, + 1.524332189980688e-15 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json index 083f7c9a0..7798f2278 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96804541085464, - 6.726602262771151e-16, - 13.907822626597634, - -0.5416286058633327, + 183.96804541085461, + 6.608591696757622e-16, + 13.907822626597639, + -0.5416286058633312, 8.937789250812841, - -0.7536988356653331, - 7.55465701350006, - 1.8880924603467362, - 6.2052054333952205, - -1.1057350957614474, - 13.907822626597634, - 0.5416286058633327, - 162.8033261077855, - 4.720422640541159e-17, + -0.7536988356653335, + 7.554657013500063, + 1.8880924603467377, + 6.205205433395215, + -1.1057350957614476, + 13.907822626597639, + 0.5416286058633312, + 162.80332610778555, + 2.4192166032773437e-16, 4.940849731134536, - 0.09094690504908513, + 0.09094690504908448, 3.584138780681443, - 0.20423429782900346, - 2.248756851256411, - -0.35999476846645384, + 0.20423429782900215, + 2.248756851256408, + -0.35999476846645634, 8.937789250812841, - 0.7536988356653331, + 0.7536988356653335, 4.940849731134536, - -0.09094690504908513, + -0.09094690504908448, 156.29640334942738, - 1.2981162261488187e-16, - 1.9334292203418595, - -0.16505201555345636, - 1.0361931511463165, - -1.1625545089337033, - 7.55465701350006, - -1.8880924603467362, + 1.7701584902029347e-16, + 1.933429220341859, + -0.16505201555345902, + 1.036193151146317, + -1.1625545089337044, + 7.554657013500063, + -1.8880924603467377, 3.584138780681443, - -0.20423429782900346, - 1.9334292203418595, - 0.16505201555345636, - 157.02694557642837, - 4.484401508514102e-16, + -0.20423429782900215, + 1.933429220341859, + 0.16505201555345902, + 157.02694557642832, + 6.608591696757622e-16, 2.427209626324067, - -0.06371205006635168, - 6.2052054333952205, - 1.1057350957614474, - 2.248756851256411, - 0.35999476846645384, - 1.0361931511463165, - 1.1625545089337033, + -0.06371205006635246, + 6.205205433395215, + 1.1057350957614476, + 2.248756851256408, + 0.35999476846645634, + 1.036193151146317, + 1.1625545089337044, 2.427209626324067, - 0.06371205006635168, - 157.78612319831936, - 1.475132075169112e-16 + 0.06371205006635246, + 157.78612319831933, + 3.245290565372047e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.53053640742348, - 5.900528300676449e-17, + 2.5962324522976375e-16, 14.62629489509153, - 0.5583378087245571, - 9.407001111038166, - -0.9613845331864491, - 7.042920104486339, - 0.4630051851281326, + 0.5583378087245567, + 9.407001111038165, + -0.9613845331864493, + 7.042920104486343, + 0.4630051851281329, 14.62629489509153, - -0.5583378087245571, + -0.5583378087245567, 163.51796668319457, - -3.1862852823652825e-16, + 2.3602113202705794e-17, 4.919312455629619, - 0.5246943055806976, + 0.5246943055806963, 3.839313804875035, - -0.10879347789533468, - 9.407001111038166, - 0.9613845331864491, + -0.10879347789533354, + 9.407001111038165, + 0.9613845331864493, 4.919312455629619, - -0.5246943055806976, + -0.5246943055806963, 157.91612012928044, - -4.720422640541159e-17, - 2.9112239885746183, - 1.8777693864266867, - 7.042920104486339, - -0.4630051851281326, + 2.8322535843246945e-16, + 2.911223988574621, + 1.8777693864266893, + 7.042920104486343, + -0.4630051851281329, 3.839313804875035, - 0.10879347789533468, - 2.9112239885746183, - -1.8777693864266867, - 156.42839415196167, - 3.245290565372047e-17 + 0.10879347789533354, + 2.911223988574621, + -1.8777693864266893, + 156.42839415196173, + -3.835343395439692e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json index db2e9c39c..982844a03 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -461.22432149750466, - "odd_energy": 2.1455753639629096, + "energy": -461.22432149478357, + "odd_energy": 2.145575366684048, "homo_energy": -11.2518, "lumo_energy": -1.9255, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.22432149660483 + "Etot": -461.22432149353915 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -3.3474936614030515 + "Etot": -3.3474936614027793 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.30330388176558, - 1.3644342182431103e-15, - -3.3000391039029067, - 3.615273341947216e-08, - 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100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3698968592218 + "Etot": -463.3698968592221 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.6298579111354976 + "Etot": 2.6298579111349536 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -19.13502668760469, - 1.3788719023624863e-15, - -3.0420677391838837, - 2.5711431336454595e-08, - -3.273479568687498, - -2.2741459254392468e-08, - -3.2334899496590976, - 1.1892028908901122e-07, + -19.13502667399898, + -3.0555207076833467e-16, + -3.04206771686032, + 2.5797971745346656e-08, + -3.2734796575370475, + -2.2708915820537397e-08, + -3.2334898592573103, + 1.1896408419521864e-07, 0.0, 0.0, 0.0, 0.0, - -3.0420677391838837, - -2.5711431336454595e-08, - -25.101182476058806, - 8.7987995374948795e-16, - -4.278599639646411, - 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-14.386661719684353, + -1.9871596053981233e-16, + -3.0420677168603283, + 2.579797178099185e-08, + -3.2734796575370555, + -2.270891532955577e-08, + -3.2334898592573076, + 1.1896408398894039e-07, 0.0, 0.0, 0.0, 0.0, - -3.042067739183881, - -2.5711431570392635e-08, - -19.655399836675098, - 8.923467285249009e-16, - -4.278599639646422, - -5.0355671950169296e-08, - -4.367724985470128, - 5.9355236986526304e-08, + -3.0420677168603283, + -2.579797178099185e-08, + -19.65539981653646, + 2.0575100588327262e-15, + -4.278599917442063, + -5.0362210444296335e-08, + -4.367724741517962, + 5.936614607562162e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734795686874953, - 2.2741459267385067e-08, - -4.278599639646422, - 5.0355671950169296e-08, - -10.347350645626525, - 1.028520173336158e-16, - -3.217233085221004, - 6.221073551238878e-08, + -3.2734796575370555, + 2.270891532955577e-08, + -4.278599917442063, + 5.0362210444296335e-08, + -10.347350914813964, + 7.365060565102783e-16, + -3.2172330995287246, + 6.222052822871878e-08, 0.0, 0.0, 0.0, 0.0, - -3.2334899496590945, - -1.1892028909626356e-07, - -4.367724985470128, - -5.9355236986526304e-08, - -3.217233085221004, - -6.221073551238878e-08, - -10.205038603823429, - -4.496808939025044e-16, + -3.2334898592573076, + -1.1896408398894039e-07, + -4.367724741517962, + -5.936614607562162e-08, + -3.2172330995287246, + -6.222052822871878e-08, + -10.205038366115398, + 1.4235754258381765e-15, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -1.280527034831575, - -2.6245381358553513e-16, - -0.9941666509233822, - 2.2060573018369902e-08, + -1.2805270348338091, + 7.537134622632851e-17, + -0.994166650922346, + 2.2058733839838352e-08, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -0.9941666509233822, - -2.2060573018369902e-08, - -0.3932197958699698, - 2.4496892162606267e-17 + -0.994166650922346, + -2.2058733839838352e-08, + -0.39321979586766115, + 3.6088692846201043e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -14.386661731025372, - 1.521814748997234e-15, - -3.042067739183881, - 2.5711431225587502e-08, - -3.2734795686874953, - -2.2741458602712873e-08, - -3.2334899496590945, - 1.1892028928230034e-07, + -14.386661719684353, + -7.525165915389427e-16, + -3.0420677168603256, + 2.5797972314530337e-08, + -3.2734796575370555, + -2.2708914586752402e-08, + -3.2334898592573076, + 1.1896408386004176e-07, 0.0, 0.0, 0.0, 0.0, - -3.042067739183881, - -2.5711431225587502e-08, - -19.655399836675098, - 4.672842788463285e-16, - -4.278599639646422, - -5.035567248976965e-08, - -4.367724985470128, - 5.935523743054752e-08, + -3.0420677168603256, + -2.5797972314530337e-08, + -19.65539981653646, + 1.6958454706592895e-15, + -4.278599917442063, + -5.036220982640858e-08, + -4.367724741517962, + 5.9366146773608985e-08, 0.0, 0.0, 0.0, 0.0, - -3.2734795686874953, - 2.2741458602712873e-08, - -4.278599639646422, - 5.035567248976965e-08, - -10.347350645626522, - 1.416480179210385e-16, - -3.217233085221004, - 6.221073535994201e-08, + -3.2734796575370555, + 2.2708914586752402e-08, + -4.278599917442063, + 5.036220982640858e-08, + -10.347350914813962, + 7.237910554695308e-16, + -3.2172330995287246, + 6.2220528468934e-08, 0.0, 0.0, 0.0, 0.0, - -3.2334899496590945, - -1.1892028928230034e-07, - -4.367724985470128, - -5.935523743054752e-08, - -3.217233085221004, - -6.221073535994201e-08, - -10.205038603823434, - -3.7728949521311285e-16, + -3.2334898592573076, + -1.1896408386004176e-07, + -4.367724741517962, + -5.9366146773608985e-08, + -3.2172330995287246, + -6.2220528468934e-08, + -10.205038366115394, + 1.3191759840184657e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -1.2805270348315791, - -1.9577889494554372e-16, - -0.9941666509233876, - 2.206057300213997e-08, + -1.2805270348338, + 2.3036675004446077e-16, + -0.9941666509223794, + 2.2058733832263088e-08, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -0.9941666509233876, - -2.206057300213997e-08, - -0.3932197958699219, - 2.7249183599082796e-17 + -0.9941666509223794, + -2.2058733832263088e-08, + -0.3932197958676027, + 4.913016190168867e-18 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5873750828770353, - 0.5357118583694251, - 0.5070171734559082, - 0.5075983749115199, - 0.5936074971574221, - 0.3490901465853745 + 0.5873750827892713, + 0.5357118586822236, + 0.507017170994798, + 0.5075984696661721, + 0.5936074971580816, + 0.34909014658327303 ], [ - 0.5873750828770353, - 0.5357118583694251, - 0.5070171734559082, - 0.5075983749115199, - 0.5936074971574221, - 0.3490901465853745 + 0.5873750827892713, + 0.5357118586822236, + 0.507017170994798, + 0.5075984696661721, + 0.5936074971580816, + 0.34909014658327303 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json index 4fdaf58f2..992791983 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.79740475265658, - 5.192464904595275e-16, - 13.732225120622799, - -0.5390383922794469, - 8.81540037955812, - -0.7590075117804135, + 4.1893750934802778e-16, + 13.732225120622802, + -0.5390383922794466, + 8.815400379558122, + -0.7590075117804126, 7.459846754259347, - 1.8911940412045576, - 13.732225120622799, - 0.5390383922794469, - 162.9040473575137, - 8.40825282846394e-17, - 4.886402999030077, - 0.0932100716515253, - 3.545669639426717, - 0.2037584510429887, - 8.81540037955812, - 0.7590075117804135, - 4.886402999030077, - -0.0932100716515253, - 156.45809856818045, - 2.8322535843246945e-16, - 1.9042264667280657, - -0.17368120357842634, + 1.8911940412045587, + 13.732225120622802, + 0.5390383922794466, + 162.90404735751375, + 4.720422640541159e-17, + 4.886402999030079, + 0.093210071651524, + 3.5456696394267233, + 0.20375845104298618, + 8.815400379558122, + 0.7590075117804126, + 4.886402999030079, + -0.093210071651524, + 156.45809856818047, + 4.779427923547922e-16, + 1.9042264667280655, + -0.17368120357842862, 7.459846754259347, - -1.8911940412045576, - 3.545669639426717, - -0.2037584510429887, - 1.9042264667280657, - 0.17368120357842634, - 157.1878038689839, - 1.0856972073244664e-15 + -1.8911940412045587, + 3.5456696394267233, + -0.20375845104298618, + 1.9042264667280655, + 0.17368120357842862, + 157.18780386898388, + 7.552676224865853e-16 ] ] }, @@ -289,35 +289,35 @@ "complex128", [ 183.7881100454425, - 1.5341373581758765e-16, + 5.900528300676448e-16, 12.95121964372042, - 1.1127360738939809, - 9.38135721710006, - 0.2664321258080848, - 7.370181491291199, - 0.9106157753589367, + 1.112736073893982, + 9.381357217100055, + 0.2664321258080841, + 7.370181491291206, + 0.9106157753589392, 12.95121964372042, - -1.1127360738939809, + -1.112736073893982, 163.7914300653759, - 0.0, + -2.8322535843246945e-16, 5.444070119677064, - 0.785040562456727, + 0.7850405624567249, 3.7346520473859184, - -1.4780841031987995, - 9.38135721710006, - -0.2664321258080848, + -1.4780841031988006, + 9.381357217100055, + -0.2664321258080841, 5.444070119677064, - -0.785040562456727, - 159.66606943685412, - 2.8322535843246945e-16, - 2.471871269816327, - -0.05132953211142717, - 7.370181491291199, - -0.9106157753589367, + -0.7850405624567249, + 159.66606943685406, + 1.8881690562164635e-16, + 2.4718712698163223, + -0.05132953211142567, + 7.370181491291206, + -0.9106157753589392, 3.7346520473859184, - 1.4780841031987995, - 2.471871269816327, - 0.05132953211142717, + 1.4780841031988006, + 2.4718712698163223, + 0.05132953211142567, 156.48028605438896, -1.1801056601352897e-16 ] @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json index 93fa02245..f2e67824e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.3698968592218 + "Etot": -463.3698968592221 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.36989722625196 + "Etot": -463.36989722625225 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.3698972798505, - "delta_E": 3.670303855319802e-07 + "Etot": -463.36989727985076, + "delta_E": 3.670301921834786e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.36989729785165, - "delta_E": 5.359843085592039e-08 + "Etot": -463.3698972978533, + "delta_E": 5.359862420443289e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.36989730258915, - "delta_E": 1.8001036430063325e-08 + "Etot": -463.36989730259023, + "delta_E": 1.8002389869642734e-08 }, { "iteration": 6, "eff iteration": 6, "Etot": -463.36989730388814, - "delta_E": 4.737618573770006e-09 + "delta_E": 4.7370385282357394e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -3.3476030899546583 + "Etot": -3.3476030663830687 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -14.38582514353575, - 7.192787896173663e-16, - -3.042004664127986, - 2.570907322906542e-08, - -3.2734534001620603, - -2.269127965957007e-08, - -3.233475690070201, - 1.1887421547379186e-07, + -14.385825130505156, + -2.312618863304369e-16, + -3.042004638881914, + 2.5795601806124446e-08, + 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-5.933365944341148e-08, - -3.2171621311973557, - -6.22612680980212e-08, - -10.203540257390696, - 8.983968160765763e-17, + -3.2334755995663, + -1.1891800615050063e-07, + -4.367632767059381, + -5.934457071518351e-08, + -3.2171621487084447, + -6.227106035667439e-08, + -10.203540036263709, + 9.592419513516864e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -1.2803179311213086, - 4.302548955632915e-16, - -0.9942002836993133, - 2.2057380852568892e-08, + -1.2803179262509432, + 5.305337381898245e-16, + -0.9942002839760069, + 2.2055541834951354e-08, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -0.9942002836993133, - -2.2057380852568892e-08, - -0.39348361385637426, - -1.4569132987560706e-17 + -0.9942002839760069, + -2.2055541834951354e-08, + -0.39348360694051776, + 2.855510137889936e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -14.385825143535746, - 7.707264151049549e-16, - -3.0420046641279885, - 2.5709072773740952e-08, - -3.273453400162063, - -2.269127990547242e-08, - -3.233475690070201, - 1.188742158685168e-07, + -14.385825130505149, + -1.2278962220541458e-16, + -3.0420046388819117, + 2.5795601874740394e-08, + -3.273453489025868, + -2.2658737633478988e-08, + -3.2334755995663, + 1.1891800635565384e-07, 0.0, 0.0, 0.0, 0.0, - -3.0420046641279885, - -2.5709072773740952e-08, - -19.653840383725896, - 1.0705264138958826e-15, - -4.2785045121725735, - -5.0335003866084344e-08, - -4.3676330092068305, - 5.933365967327432e-08, + -3.0420046388819117, + -2.5795601874740394e-08, + -19.653840376346636, + 5.370526058998425e-16, + -4.278504792093124, + -5.0341544155084515e-08, + -4.367632767059381, + 5.9344571862857804e-08, 0.0, 0.0, 0.0, 0.0, - -3.273453400162063, - 2.269127990547242e-08, - -4.2785045121725735, - 5.0335003866084344e-08, - -10.345846509797338, - 3.501521384975572e-16, - -3.217162131197353, - 6.226126903239673e-08, + -3.273453489025868, + 2.2658737633478988e-08, + -4.278504792093124, + 5.0341544155084515e-08, + -10.345846796023102, + 1.745867069677994e-16, + -3.217162148708442, + 6.2271060057695e-08, 0.0, 0.0, 0.0, 0.0, - -3.233475690070201, - -1.188742158685168e-07, - -4.3676330092068305, - -5.933365967327432e-08, - -3.217162131197353, - -6.226126903239673e-08, - -10.203540257390685, - 1.0703961277442391e-15, + -3.2334755995663, + -1.1891800635565384e-07, + -4.367632767059381, + -5.9344571862857804e-08, + -3.217162148708442, + -6.2271060057695e-08, + -10.203540036263712, + 2.3251480322770532e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -1.2803179311212889, - 4.948174797003265e-16, - -0.9942002836993794, - 2.205738078235262e-08, + -1.280317926250944, + 5.014720729370724e-16, + -0.9942002839759948, + 2.2055541845046025e-08, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -0.9942002836993794, - -2.205738078235262e-08, - -0.3934836138557661, - -9.54784488627879e-18 + -0.9942002839759948, + -2.2055541845046025e-08, + -0.3934836069406693, + 1.5593804196343965e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-pw2wan.json index 927ff9d9e..86c5e638e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-w2kcp.json index 79bcfa15f..982ff57dd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json index b23180f3e..54a3c3a29 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann.json @@ -152,8 +152,8 @@ "spreads": [ 0.56381685, 0.36969147, - 0.50991064, - 0.51378219 + 0.50991063, + 0.5137822 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann_preproc.json index 457240749..2058e71f3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-pw2wan.json index 48a55b584..5c550dbc2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-w2kcp.json index c933879f6..9e2a78f6d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann.json index 53f7ec32d..24ac35c61 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann_preproc.json index d90320c98..7fd0ff236 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json index 61c1a9958..8af5acfae 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json index a9da201c5..65f7190fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json index 7b517cd47..2f387fc5b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_10-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.06678574395961027, - 0.0455556717894395, - 0.027292220435413583, - 0.0013491912733543685, - 0.0001893794822175294, - 0.0013107559934615969, - 0.0004274659173647185, - 0.0980209310080041, - 0.021076413995531406, - 0.014824901179185355, - 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f3c88d6ca..0eda3c10f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_1-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.32770990006134, + "energy": -445.3276933038383, "odd_energy": 0.0, - "homo_energy": 1.9896, + "homo_energy": 1.9895, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ NaN, - -16.4705, - -13.6498, - 1.9896 + -16.4728, + -13.6528, + 1.9895 ], [ - -35.645, - -20.8573, - -16.4828, - -14.4411 + -35.6485, + -20.86, + -16.4858, + -14.4444 ] ], - "lambda_ii": -23.364926520746938, + "lambda_ii": -23.36764420283018, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.66955746176535 + "Etot": -442.6695572027481 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.00987640899064 + "Etot": 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-9.381474684037937e-08, + -3.371282505366752, + -2.5717385124506507e-07, + -3.011728843078606, + -1.428987314781457e-07, + -17.46116548577253, + 1.2542908526059538e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json index cf9b79456..6ffc0ae76 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.75789694790603, + "energy": -445.7578966349751, "odd_energy": 0.0, "homo_energy": 1.5589, "lumo_energy": null, @@ -125,7 +125,7 @@ "mp2_energy": null, "eigenvalues": [ [ - -27.1465, + -27.1464, NaN, -13.6097, 1.5589 @@ -137,7 +137,7 @@ -14.3862 ] ], - "lambda_ii": -22.897185036594898, + "lambda_ii": -22.897185419373052, "orbital_data": { "charge": [ [ @@ -233,77 +233,77 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.19788702566 + "Etot": -443.19788665116505 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.45408904994844 + "Etot": -445.4540887306645 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.7054070762598, - "delta_E": 2.2562020242885383 + "Etot": -445.70540676351305, + "delta_E": 2.256202079499375 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.7482471644558, - "delta_E": 0.2513180263112342 + "Etot": -445.74824685260245, + "delta_E": 0.25131803284873383 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.7554187889956, - "delta_E": 0.0428400881959032 + "Etot": -445.7554184774031, + "delta_E": 0.042840089089269257 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.75720596748994, - "delta_E": 0.007171624539976443 + "Etot": -445.7572056560102, + "delta_E": 0.007171624800706942 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.757595471826, - "delta_E": 0.0017871784942677799 + "Etot": -445.75759516037954, + "delta_E": 0.001787178607183322 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.75779238447006, - "delta_E": 0.0003895043360796191 + "Etot": -445.75779207303395, + "delta_E": 0.00038950436923889444 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.757872595056, - "delta_E": 0.00019691264416070016 + "Etot": -445.7578722836209, + "delta_E": 0.00019691265440817263 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.75789003019077, - "delta_E": 8.021058575613584e-05 + "Etot": -445.7578897187548, + "delta_E": 8.021058701290177e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.75789347308165, - "delta_E": 1.743513482297053e-05 + "Etot": -445.7578931616433, + "delta_E": 1.7435133952902317e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -445.7578957891854, - "delta_E": 3.4428908165353556e-06 + "Etot": -445.75789547774707, + "delta_E": 3.4428883030048613e-06 }, { "iteration": 13, "eff iteration": 16, - "Etot": -445.75789614910036, + "Etot": -445.7578958376622, "delta_E": 2.3161039328030067e-06 } ], @@ -319,38 +319,38 @@ ], "complex128", [ - -23.133639495872636, - 5.305972149162894e-16, - -4.622925883431607e-05, - -7.091607788977465e-13, - -3.435739454079444, - -4.088507748016315e-08, - -3.531651477390129, - 1.0034105685034478e-07, - -4.622925883431607e-05, - 7.091607788977465e-13, - -0.00022897185036594892, - 2.4028588729365942e-21, - -3.915876964076123, - -5.200818723378442e-08, - -4.076256192567247, - 2.833176506438653e-07, - -3.435739454079444, - 4.088507748016315e-08, - -3.915876964076123, - 5.200818723378442e-08, - -16.764200362223573, - 2.6171831272385235e-16, - -3.1555773745865308, - 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] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -23.657235825243934, - 4.913387218433396e-16, - -4.790828697482573, - -5.739570832729791e-08, - -3.336611560037883, - -4.4487812858565024e-08, - -3.429822456001509, - 1.0587649893222098e-07, - -4.790828697482573, - 5.739570832729791e-08, - -28.623021619093553, - 1.3306270917801629e-15, - -4.079251748706937, - -1.0614905712237329e-07, - -4.25677839775841, - 3.7827263640041587e-07, - -3.336611560037883, - 4.4487812858565024e-08, - -4.079251748706937, - 1.0614905712237329e-07, - -17.42953902850811, - 1.0374664478163302e-15, - -3.040024522125425, - 1.790514999133207e-07, - -3.429822456001509, - -1.0587649893222098e-07, - -4.25677839775841, - -3.7827263640041587e-07, - -3.040024522125425, - -1.790514999133207e-07, - -17.428135538534885, - 1.8906352251284494e-15 + -23.657235998326534, + 4.891107571850234e-16, + -4.790828942010175, + -5.663472065104618e-08, + -3.3366118185865967, + -4.468933654564136e-08, + -3.429821839539393, + 1.0576218383417003e-07, + -4.790828942010175, + 5.663472065104618e-08, + -28.62302202933352, + -4.0786330462917244e-16, + -4.079252107969199, + -1.0685610884359301e-07, + -4.256777695548385, + 3.7765192373516354e-07, + -3.3366118185865967, + 4.468933654564136e-08, + -4.079252107969199, + 1.0685610884359301e-07, + -17.429539295294198, + -2.0086426174111646e-15, + -3.0400242513518965, + 1.79102592364357e-07, + -3.429821839539393, + -1.0576218383417003e-07, + -4.256777695548385, + -3.7765192373516354e-07, + -3.0400242513518965, + -1.79102592364357e-07, + -17.42813475936489, + 1.9172104938590637e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json index e024a7463..89ea45195 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.9778880843806, + "energy": -451.97789299875643, "odd_energy": 0.0, "homo_energy": 0.9091, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -28.936, - -18.7354, + -28.9363, + -18.736, NaN, 0.9091 ], [ - -33.5941, - -19.6266, - -18.7731, - -15.047 + -33.5944, + -19.6268, + -18.7734, + -15.0473 ] ], - "lambda_ii": -16.538216360897835, + "lambda_ii": -16.53944254111149, "orbital_data": { "charge": [ [ @@ -233,78 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.69066678838743 + "Etot": -448.69066637029516 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.5192155862998 + "Etot": -451.5192152311972 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.8977859557596, - "delta_E": 2.828548797912376 + "Etot": -451.8977856093834, + "delta_E": 2.828548860902104 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.9626667038081, - "delta_E": 0.378570369459991 + "Etot": -451.9626663589612, + "delta_E": 0.378570378186192 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.9734723339161, - "delta_E": 0.06488074804841988 + "Etot": -451.97347198948535, + "delta_E": 0.06488074957780578 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.9765885993723, - "delta_E": 0.010805630107973214 + "Etot": -451.97659067046334, + "delta_E": 0.01080563052415582 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.9775762793151, - "delta_E": 0.0031162654561756736 + "Etot": -451.9775749679185, + "delta_E": 0.0031186809778829937 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.9778102452067, - "delta_E": 0.0009876799428321797 + "Etot": -451.9777613482403, + "delta_E": 0.0009842974552506712 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.9778633600785, - "delta_E": 0.0002339658916822687 + "Etot": -451.97784935162247, + "delta_E": 0.00018638032168772725 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.97788187946367, - "delta_E": 5.311487183612354e-05 + "Etot": -451.9778838954074, + "delta_E": 8.800338227064937e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.977886888569, - "delta_E": 1.8519384937530395e-05 + "Etot": -451.97788994890084, + "delta_E": 3.4543784926612346e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.97789311775784, - "delta_E": 5.009105405718041e-06 + "Etot": -451.9778921719973, + "delta_E": 6.053493244388595e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.9778934718988, - "delta_E": 6.229188939983824e-06 + "Etot": -451.977892518256, + "delta_E": 2.2230965316425903e-06 + }, + { + "iteration": 14, + "eff iteration": 14, + "Etot": -451.9778928852374, + "delta_E": 3.462586649341803e-07 } ], "empty": [] @@ -319,38 +325,38 @@ ], "complex128", [ - -23.037697099855038, - 1.1475913056509232e-15, - -4.104623524330575, - -6.904503821874365e-08, - -3.985226857206833e-05, - -3.771697833961086e-13, - -3.4420236969181506, - 8.619092161414781e-08, - -4.104623524330575, - 6.904503821874365e-08, - -22.647767201256507, - 6.807406574721384e-16, - -3.897857648286151e-05, - -6.782631925961384e-13, - -3.406995149675171, - 2.700383345111175e-07, - -3.985226857206833e-05, - 3.771697833961086e-13, - -3.897857648286151e-05, - 6.782631925961384e-13, - -0.00016538216360897836, - 3.817925037349315e-21, - -3.8921196981293837, - 1.835334362871287e-07, - -3.4420236969181506, - -8.619092161414781e-08, - -3.406995149675171, - -2.700383345111175e-07, - -3.8921196981293837, - -1.835334362871287e-07, - -16.59379106195108, - 1.573207447558455e-16 + -23.03818675518123, + 2.2873351454537776e-16, + -4.1045397800509456, + -6.913600680015633e-08, + -3.985443094453634e-05, + -3.78274462272082e-13, + -3.4418891018038713, + 8.602871640763482e-08, + -4.1045397800509456, + 6.913600680015633e-08, + -22.648263792794708, + 7.43568564191486e-16, + -3.8980835616736405e-05, + -6.794773670679282e-13, + -3.406796240565512, + 2.6991339694187125e-07, + -3.985443094453634e-05, + 3.78274462272082e-13, + -3.8980835616736405e-05, + 6.794773670679282e-13, + -0.000165394425411115, + 1.1340934720235012e-20, + -3.892343527511483, + 1.8348559065972694e-07, + -3.4418891018038713, + -8.602871640763482e-08, + -3.406796240565512, + -2.6991339694187125e-07, + -3.892343527511483, + -1.8348559065972694e-07, + -16.594288426677014, + 1.9574302390929503e-15 ] ] }, @@ -362,38 +368,38 @@ ], "complex128", [ - -23.75068306659003, - 1.6660307118628113e-15, - -3.9390079358190184, - -7.613157395871514e-08, - -4.164282984358549, - -5.736979305161055e-08, - -3.2448475496890428, - 7.230474708315053e-08, - -3.9390079358190184, - 7.613157395871514e-08, - -23.371644840746388, - 1.320876659187144e-15, - -4.093086783746289, - -1.720530904637194e-08, - -3.2176495795499873, - 2.637623502332015e-07, - -4.164282984358549, - 5.736979305161055e-08, - -4.093086783746289, - 1.720530904637194e-08, - -22.443058241285474, - 1.1782819128626685e-15, - -4.013296768861316, - 1.7488175653101e-07, - -3.2448475496890428, - -7.230474708315053e-08, - -3.2176495795499873, - -2.637623502332015e-07, - -4.013296768861316, - -1.7488175653101e-07, - -17.47534984746191, - 9.201743829467752e-16 + -23.750930594136634, + 7.519624632033554e-16, + -3.939000506504333, + -7.621576788472267e-08, + -4.164303320738816, + -5.707612430949589e-08, + -3.244790766485078, + 7.214787740262608e-08, + -3.939000506504333, + 7.621576788472267e-08, + -23.371875421510907, + 1.3642044660172457e-15, + -4.093101460554989, + -1.684064487594397e-08, + -3.2176290238537733, + 2.6363725068165567e-07, + -4.164303320738816, + 5.707612430949589e-08, + -4.093101460554989, + 1.684064487594397e-08, + -22.443595253983645, + 1.1978663529601307e-15, + -4.013222120476333, + 1.7459044017914152e-07, + -3.244790766485078, + -7.214787740262608e-08, + -3.2176290238537733, + -2.6363725068165567e-07, + -4.013222120476333, + -1.7459044017914152e-07, + -17.475490626678045, + 1.3918935792110519e-15 ] ] } @@ -456,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json index 961de3ea9..ef9dd26ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -452.0011583510021, + "energy": -452.00115921088195, "odd_energy": 0.0, "homo_energy": -14.8161, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.0991 ] ], - "lambda_ii": -16.497550209297145, + "lambda_ii": -16.49754923071151, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.72151044417234 + "Etot": -448.721511486161 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.54436641818444 + "Etot": -451.5443673009043 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.9210831855564, - "delta_E": 2.822855974012148 + "Etot": -451.92108405103926, + "delta_E": 2.8228558147433738 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.98579455639396, - "delta_E": 0.37671676737186377 + "Etot": -451.985795419219, + "delta_E": 0.3767167501348399 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.996679385314, - "delta_E": 0.06471137083774547 + "Etot": -451.9966802471752, + "delta_E": 0.0647113681796858 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.99910514522855, - "delta_E": 0.010884828919820969 + "Etot": -451.9991060067434, + "delta_E": 0.010884827956268587 }, { "iteration": 7, "eff iteration": 7, - "Etot": -452.0006063081096, - "delta_E": 0.0024257599147645566 + "Etot": -452.0006071691656, + "delta_E": 0.0024257595682840197 }, { "iteration": 8, "eff iteration": 8, - "Etot": -452.0010499258766, - "delta_E": 0.00150116288083458 + "Etot": -452.0010507867341, + "delta_E": 0.001501162422115248 }, { "iteration": 9, "eff iteration": 9, - "Etot": -452.00113478690076, - "delta_E": 0.00044361776722684607 + "Etot": -452.0011356477479, + "delta_E": 0.0004436175684645852 }, { "iteration": 10, "eff iteration": 10, - "Etot": -452.00115349226513, - "delta_E": 8.486102406618234e-05 + "Etot": -452.001154353116, + "delta_E": 8.4861013722036e-05 }, { "iteration": 11, "eff iteration": 14, - "Etot": -452.0011557994441, - "delta_E": 1.8705364453748035e-05 + "Etot": -452.00115666029365, + "delta_E": 1.8705368320718066e-05 }, { "iteration": 12, "eff iteration": 18, - "Etot": -452.00115696902907, - "delta_E": 2.307178772170282e-06 + "Etot": -452.0011578298789, + "delta_E": 2.3071774187306893e-06 }, { "iteration": 13, "eff iteration": 22, - "Etot": -452.0011577607268, - "delta_E": 1.1695850600925286e-06 + "Etot": -452.00115862157907, + "delta_E": 1.1695853501152947e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.067928055954376, - 1.1307630256777643e-15, - -4.102869662238882, - -4.925317361357351e-08, - -3.3487042239356297, - -3.2949731648504774e-08, - -4.079058787262811e-05, - 9.669825944333569e-13, - -4.102869662238882, - 4.925317361357351e-08, - -22.67073243689399, - -2.7124711311505626e-16, - -3.267239223985967, - -7.915758926571284e-08, - -4.032872859804017e-05, - 2.976952733929326e-12, - -3.3487042239356297, - 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-9.664597271875526e-13, + -4.0328723200877416e-05, + -2.9767736758945164e-12, + -3.9092030476725186e-05, + -1.7920296789387602e-12, + -0.00016497549230711506, + 5.359931662440299e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -23.77816999578013, - 1.3271673537993284e-15, - -3.9391669550411645, - -3.300146764293362e-08, - -3.1675226877758638, - -3.016227528957512e-08, - -4.253277577472352, - 1.3203548243965209e-07, - -3.9391669550411645, - 3.300146764293362e-08, - -23.394124474290106, - 6.511955645055333e-16, - -3.0918114948664, - -9.314981248621404e-08, - -4.215096791551492, - 2.1902811831382293e-07, - -3.1675226877758638, - 3.016227528957512e-08, - -3.0918114948664, - 9.314981248621404e-08, - -17.50041836107873, - -5.325955624011159e-16, - -4.046990863608807, - 2.0181024558774872e-07, - -4.253277577472352, - -1.3203548243965209e-07, - -4.215096791551492, - -2.1902811831382293e-07, - -4.046990863608807, - -2.0181024558774872e-07, - -22.427014392723112, - 1.4834095927967857e-15 + -23.778170256960077, + 1.0361719933102434e-15, + -3.939167316799928, + -3.308714841822768e-08, + -3.167523129727424, + -3.040311614128587e-08, + -4.253277126885393, + 1.3238970282586166e-07, + -3.939167316799928, + 3.308714841822768e-08, + -23.39412481997322, + 5.439552228233601e-16, + -3.091811955832557, + -9.333998986619965e-08, + -4.215096406240686, + 2.1943943937299934e-07, + -3.167523129727424, + 3.040311614128587e-08, + -3.091811955832557, + 9.333998986619965e-08, + -17.50041874359099, + 1.1322046985270155e-15, + -4.046990772408771, + 2.0219922392096096e-07, + -4.253277126885393, + -1.3238970282586166e-07, + -4.215096406240686, + -2.1943943937299934e-07, + -4.046990772408771, + -2.0219922392096096e-07, + -22.427013255741514, + 1.9089901258947638e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json index 3d7a5b41f..f211f26ca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.0546 ] ], - "lambda_ii": -0.5888850143261903, + "lambda_ii": -0.5888850142142895, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.2208049482619 + "Etot": -466.22080494826344 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.32225117289266 + "Etot": -466.3222511727626 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.34449867419164, - "delta_E": 0.10144622463065682 + "Etot": -466.34449867403134, + "delta_E": 0.10144622449908434 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.35066882741, - "delta_E": 0.022247501299077925 + "Etot": -466.3506688272434, + "delta_E": 0.022247501268625666 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.3524552873586, - "delta_E": 0.006170153218265951 + "Etot": -466.3524552871916, + "delta_E": 0.006170153212175499 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.35296839691614, - "delta_E": 0.0017864599488446884 + "Etot": -466.35296839674936, + "delta_E": 0.0017864599480712866 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.3530979787373, - "delta_E": 0.0005131095573750496 + "Etot": -466.35309797857104, + "delta_E": 0.0005131095578584054 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.35317005601814, - "delta_E": 0.00012958182128694742 + "Etot": -466.35317005585114, + "delta_E": 0.00012958182167364566 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.3531983670456, - "delta_E": 7.207728085809012e-05 + "Etot": -466.3531983668781, + "delta_E": 7.20772801813702e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.3532110641239, - "delta_E": 2.831102744982773e-05 + "Etot": -466.3532110639557, + "delta_E": 2.8311026869781713e-05 }, { "iteration": 11, "eff iteration": 14, - "Etot": -466.3532114476735, - "delta_E": 1.2697078218148284e-05 + "Etot": -466.3532114475059, + "delta_E": 1.2697077638102807e-05 }, { "iteration": 12, "eff iteration": 15, - "Etot": -466.35321165493474, - "delta_E": 3.835496956452702e-07 + "Etot": -466.353211654766, + "delta_E": 3.835500823423007e-07 }, { "iteration": 13, "eff iteration": 16, - "Etot": -466.3532130054385, - "delta_E": 2.0726100016548432e-07 + "Etot": -466.3532130052703, + "delta_E": 2.07260226771437e-07 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -15.321525045606172, - 1.2811465013215281e-15, - -4.053482624942464, - -6.033904645629649e-08, - -3.5243115711268147, - -4.286212225790569e-08, - -3.5897993552166043, - 9.475104712978307e-08, - -0.04960614172016597, - 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"__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json index 3749a0f97..24f047428 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.95969326705685, - -2.3602113202705794e-17, - 13.911417194865342, - -0.5133348156165092, - 8.97409494048643, - -0.7752353774492674, + 183.95969326705682, + -7.080633960811739e-17, + 13.911417194865349, + -0.5133348156165076, + 8.974094940486433, + -0.7752353774492659, 7.58427002223462, - 1.9121391011765507, - 6.223919268028748, - -1.0761575285437734, - 13.911417194865342, - 0.5133348156165092, 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+413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json index 17c6b8e6e..13ba1c194 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.7291807002788, - "odd_energy": 2.0597160137169808, + "energy": -463.72918070844213, + "odd_energy": 2.059716005553566, "homo_energy": -11.4617, "lumo_energy": -1.398, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.72918070034103 + "Etot": -463.72918070832543 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6578401051665089 + "Etot": 0.657840105180931 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.55730527001505, - 1.072685822592316e-15, - -4.434548873886982, - -7.913432547280326e-08, - -3.858756442342577, - -3.193381922087883e-08, - -3.948570451976813, - 9.080624369533845e-08, + -21.557305525914025, + 1.011197511635414e-15, + -4.434549127963428, + -7.919149350832418e-08, + -3.8587567676119843, + -3.2103253962247074e-08, + -3.9485698947851997, + 9.072115873898975e-08, 0.0, 0.0, 0.0, 0.0, - -4.434548873886982, - 7.913432547280326e-08, - -21.08046887820194, - 7.010573515470999e-16, - -3.7696116624549303, - -7.97784461107646e-08, - -3.9026837346439236, - 3.0672259645722095e-07, + -4.434549127963428, + 7.919149350832418e-08, + -21.08046924841869, + 6.830531817987801e-16, + -3.7696120166822467, + -7.989673008953706e-08, + -3.902683240081975, + 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json index c9ee843c1..eed11d0da 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.6442 ] ], - "lambda_ii": 0.14968497693457997, + "lambda_ii": 0.14968497693174831, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6619596320744 + "Etot": -465.6619596320477 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.8295230656165 + "Etot": -465.8295230654116 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.8661360295484, - "delta_E": 0.1675634335420375 + "Etot": -465.8661360292912, + "delta_E": 0.16756343336396348 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.87630671170564, - "delta_E": 0.036612963931766725 + "Etot": -465.876306711434, + "delta_E": 0.036612963879564406 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.8792814380038, - "delta_E": 0.01017068215728034 + "Etot": -465.87928143773144, + "delta_E": 0.01017068214277912 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.88012563469346, - "delta_E": 0.0029747262983109662 + "Etot": -465.88012563442265, + "delta_E": 0.0029747262975376187 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.88040649753214, - "delta_E": 0.0008441966895642796 + "Etot": -465.8804064972609, + "delta_E": 0.0008441966911110836 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.88049264757456, - "delta_E": 0.0002808628387726553 + "Etot": -465.88049264730347, + "delta_E": 0.00028086283828929946 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.8805159238704, - "delta_E": 8.615004243522467e-05 + 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json index 174567566..644c62a90 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.95969326705685, - -2.3602113202705794e-17, - 13.911417194865342, - -0.5133348156165092, - 8.97409494048643, - -0.7752353774492674, + 183.95969326705682, + -7.080633960811739e-17, + 13.911417194865349, + -0.5133348156165076, + 8.974094940486433, + -0.7752353774492659, 7.58427002223462, - 1.9121391011765507, - 6.223919268028748, - -1.0761575285437734, - 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-4.1893750934802778e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json index f39d9b63a..26c89fb4e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.7291807002788, - "odd_energy": 2.0597160137169808, + "energy": -463.72918070844213, + "odd_energy": 2.059716005553566, "homo_energy": -11.4617, "lumo_energy": -1.398, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.72918070034103 + "Etot": -463.72918070832543 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6578401051665089 + "Etot": 0.657840105180931 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.55730527001505, - 1.072685822592316e-15, - -4.434548873886982, - -7.913432547280326e-08, - -3.858756442342577, - -3.193381922087883e-08, - -3.948570451976813, - 9.080624369533845e-08, + -21.557305525914025, + 1.011197511635414e-15, + -4.434549127963428, + -7.919149350832418e-08, + -3.8587567676119843, + -3.2103253962247074e-08, + -3.9485698947851997, + 9.072115873898975e-08, 0.0, 0.0, 0.0, 0.0, - -4.434548873886982, - 7.913432547280326e-08, - -21.08046887820194, - 7.010573515470999e-16, - -3.7696116624549303, - -7.97784461107646e-08, - -3.9026837346439236, - 3.0672259645722095e-07, + -4.434549127963428, + 7.919149350832418e-08, + -21.08046924841869, + 6.830531817987801e-16, + -3.7696120166822467, + 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"__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json index 609a09a1a..36176a229 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.78889671472143 + "Etot": -465.7888967147217 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.603167594547092 + "Etot": 5.603167491006687 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.18406731653065, - 1.0325293944135966e-15, - -4.1410971146869855, - -6.246507343744811e-08, - -3.5685909711356194, - -4.146173950297609e-08, - -3.659147517029043, - 9.219115614684913e-08, + -22.184065805294434, + 1.0491919201051158e-15, + 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-1.558998784271694, + -4.6016622871620484e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.5589987842686133, - 4.601648747130429e-07, - 0.2689510897499747, - 8.717102979520177e-17 + -1.558998784271694, + 4.6016622871620484e-07, + 0.26895108975941084, + 4.747480383881625e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5768604603974223, - 0.5792580077274827, - 0.5192418701976986, - 0.5150108175924145, - 0.5189960888573439, - 0.5429910660526945 + 0.5768602684924701, + 0.579257775036011, + 0.5192417867140857, + 0.5150108862385336, + 0.5189960923928119, + 0.5429910425430258 ], [ - 0.5768604603974223, - 0.5792580077274827, - 0.5192418701976986, - 0.5150108175924145, - 0.5189960888573439, - 0.5429910660526945 + 0.5768602684924701, + 0.579257775036011, + 0.5192417867140857, + 0.5150108862385336, + 0.5189960923928119, + 0.5429910425430258 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json index 05ddce3b4..35a5671ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.78905260885895, - -1.2981162261488187e-16, - 13.735819688890514, - -0.510744602032622, - 8.851706069231705, - -0.7805440535643461, + 183.78905260885892, + -2.212698112753668e-16, + 13.735819688890517, + -0.5107446020326216, + 8.851706069231708, + -0.7805440535643452, 7.489459762993907, - 1.9152406820343755, - 13.735819688890514, - 0.510744602032622, - 162.8920015776992, - -3.835343395439692e-17, - 4.87801907463373, - 0.13147480646654056, - 3.5088186813668383, - 0.20893599157441786, - 8.851706069231705, - 0.7805440535643461, - 4.87801907463373, - -0.13147480646654056, - 156.44942371093734, - 2.3602113202705795e-16, - 1.9348873509952031, - -0.1970572901360892, + 1.9152406820343753, + 13.735819688890517, + 0.5107446020326216, + 162.89200157769926, + 4.130369810473513e-16, + 4.878019074633737, + 0.13147480646653817, + 3.5088186813668414, + 0.20893599157441892, + 8.851706069231708, + 0.7805440535643452, + 4.878019074633737, + -0.13147480646653817, + 156.44942371093737, + 2.3602113202705794e-17, + 1.9348873509952025, + -0.19705729013609138, 7.489459762993907, - -1.9152406820343755, - 3.5088186813668383, - -0.20893599157441786, - 1.9348873509952031, - 0.1970572901360892, - 157.09887621439128, - 5.074454338581746e-16 + -1.9152406820343753, + 3.5088186813668414, + -0.20893599157441892, + 1.9348873509952025, + 0.19705729013609138, + 157.09887621439125, + 2.8322535843246945e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.82784013306792, - 6.726602262771151e-16, - 12.955820614187777, + 4.956443772568216e-16, + 12.955820614187774, 1.094945584466248, - 9.412135073999933, - 0.3025133888051382, - 7.338014132537093, - 0.9286340889039503, - 12.955820614187777, + 9.412135073999925, + 0.3025133888051414, + 7.338014132537095, + 0.9286340889039494, + 12.955820614187774, -1.094945584466248, - 163.80821284654306, - -1.0030898111149962e-16, - 5.418583324132892, - 0.7326080581498078, - 3.726281544694893, - -1.4702661836105593, - 9.412135073999933, - -0.3025133888051382, - 5.418583324132892, - -0.7326080581498078, - 159.6726591696563, - 0.0, - 2.464547509848598, - -0.09462646501234685, - 7.338014132537093, - -0.9286340889039503, - 3.726281544694893, - 1.4702661836105593, - 2.464547509848598, - 0.09462646501234685, + 163.80821284654303, + -4.720422640541159e-17, + 5.418583324132894, + 0.7326080581498053, + 3.7262815446948983, + -1.4702661836105602, + 9.412135073999925, + -0.3025133888051414, + 5.418583324132894, + -0.7326080581498053, + 159.67265916965624, + -1.2391109431420542e-16, + 2.464547509848595, + -0.09462646501234656, + 7.338014132537095, + -0.9286340889039494, + 3.7262815446948983, + 1.4702661836105602, + 2.464547509848595, + 0.09462646501234656, 156.59596233464018, - -2.3602113202705795e-16 + -3.776338112432928e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json index f1c7f12b5..a6226d11f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.78889671472115 + "Etot": -465.7888967147217 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.7888974697696 + "Etot": -465.7888974697699 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.78889758443785, - "delta_E": 7.550484619489608e-07 + "Etot": -465.78889758443813, + "delta_E": 7.550483652746964e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.7888976176349, - "delta_E": 1.146682348876807e-07 + "Etot": -465.78889761763537, + "delta_E": 1.1466813821342716e-07 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.7888976249662, - "delta_E": 3.319697265736547e-08 + "Etot": -465.788897624967, + "delta_E": 3.319726268013151e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.7888976268909, - "delta_E": 7.331292179362696e-09 + "Etot": -465.7888976268919, + "delta_E": 7.331678876385267e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6557469478036803 + "Etot": 0.6557470058599841 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.932375479288805, - 6.997062650784107e-16, - -4.141066604539885, - -6.242172717902755e-08, - -3.56875291954174, - -4.145973811744053e-08, - -3.65928704568806, - 9.216811602792654e-08, + -16.932375676176, + 1.669198286538963e-15, + -4.1410668567033655, + -6.250447519009455e-08, + -3.5687532475567214, + -4.1668582253168175e-08, + -3.659286452404456, + 9.204143248883087e-08, 0.0, 0.0, 0.0, 0.0, - -4.141066604539885, - 6.242172717902755e-08, - -16.562177456223164, - 6.029071151245232e-17, - -3.474354864801993, - -5.840924546317333e-08, - -3.6134421048651366, - 2.6181929943698096e-07, + -4.1410668567033655, + 6.250447519009455e-08, + -16.562177747247706, + 1.2855898932760104e-16, + -3.4743552183040083, + -5.856835002801104e-08, + -3.61344157034745, + 2.6172692500961696e-07, 0.0, 0.0, 0.0, 0.0, - -3.56875291954174, - 4.145973811744053e-08, - -3.474354864801993, - 5.840924546317333e-08, - -10.73995216145833, - -6.79227823275602e-16, - -3.5398289852589704, - 1.6582489533042968e-07, + -3.5687532475567214, + 4.1668582253168175e-08, + -3.4743552183040083, + 5.856835002801104e-08, + -10.739952496533022, + -1.6722005008362357e-16, + -3.5398287455257478, + 1.658729065384796e-07, 0.0, 0.0, 0.0, 0.0, - -3.65928704568806, - -9.216811602792654e-08, - -3.6134421048651366, - -2.6181929943698096e-07, - -3.5398289852589704, - -1.6582489533042968e-07, - -10.71585239916339, - 2.3278020140252697e-16, + -3.659286452404456, + -9.204143248883087e-08, + -3.61344157034745, + -2.6172692500961696e-07, + -3.5398287455257478, + -1.658729065384796e-07, + -10.715851555597995, + 1.2051093581405875e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - 0.059445447609037916, - -1.1204633800928915e-16, - -1.5589132991621781, - -4.600218696640937e-07, + 0.059445463640105285, + 7.99323687994758e-17, + -1.558913294610523, + -4.6002324316763647e-07, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5589132991621781, - 4.600218696640937e-07, - 0.26842802629280305, - -4.91562509255973e-19 + -1.558913294610523, + 4.6002324316763647e-07, + 0.26842803928979975, + -2.776434637019849e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.932375479288808, - 9.347987994833814e-16, - -4.141066604539885, - -6.242172585525225e-08, - -3.56875291954174, - -4.1459738806163996e-08, - -3.6592870456880626, - 9.216811688412574e-08, + -16.93237567617601, + 8.824319371914509e-16, + -4.141066856703368, + -6.250447511816658e-08, + -3.5687532475567214, + -4.1668581478248424e-08, + -3.659286452404459, + 9.204143392990596e-08, 0.0, 0.0, 0.0, 0.0, - -4.141066604539885, - 6.242172585525225e-08, - -16.562177456223154, - -1.8607306902656593e-16, - -3.47435486480199, - -5.8409245915183953e-08, - -3.6134421048651366, - 2.618192992677376e-07, + -4.141066856703368, + 6.250447511816658e-08, + -16.562177747247702, + -4.941643270243281e-16, + -3.4743552183040145, + -5.856834915743416e-08, + -3.6134415703474523, + 2.6172692685085086e-07, 0.0, 0.0, 0.0, 0.0, - -3.56875291954174, - 4.1459738806163996e-08, - -3.47435486480199, - 5.8409245915183953e-08, - -10.739952161458325, - -8.311924020914879e-16, - -3.5398289852589673, - 1.6582489494031955e-07, + -3.5687532475567214, + 4.1668581478248424e-08, + -3.4743552183040145, + 5.856834915743416e-08, + -10.73995249653302, + 1.3792256214142786e-15, + -3.5398287455257456, + 1.6587290771747042e-07, 0.0, 0.0, 0.0, 0.0, - -3.6592870456880626, - -9.216811688412574e-08, - -3.6134421048651366, - -2.618192992677376e-07, - -3.5398289852589673, - -1.6582489494031955e-07, - -10.715852399163385, - 1.279375311931529e-15, + -3.659286452404459, + -9.204143392990596e-08, + -3.6134415703474523, + -2.6172692685085086e-07, + -3.5398287455257456, + -1.6587290771747042e-07, + -10.715851555597999, + 1.9950489768727326e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - 0.059445447609106354, - -6.163637337741065e-17, - -1.5589132991621204, - -4.600218696288239e-07, + 0.0594454636401245, + 1.6484808020323232e-17, + -1.5589132946104995, + -4.600232431234411e-07, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5589132991621204, - 4.600218696288239e-07, - 0.2684280262928668, - -2.563468521024186e-18 + -1.5589132946104995, + 4.600232431234411e-07, + 0.26842803928979697, + -2.4843798244116224e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-pw2wan.json index c42dfa9df..8e2f10677 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-w2kcp.json index dd730a8b5..02958db79 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann.json index fd3400b4b..04b546e7e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.45038588, - 0.46563123, - 0.50360568, - 0.50462251 + 0.45038587, + 0.46563122, + 0.50360567, + 0.50462253 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann_preproc.json index f7065030f..8657361b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-pw2wan.json index 47e20a9fa..170f6d327 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-w2kcp.json index 1d5e33674..f47a41dc1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann.json index de711dab9..1b6987704 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann_preproc.json index 91384cbd8..4536532d3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json index ea9bc8ecc..279a6dd76 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json index ac8366066..e8dcbac1b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json index eb6e1bc57..b445bbbbc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_11-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.1958970403156386, - 0.034827445421326014, - 0.019629476559950995, - 0.002190156910804672, - 0.00078206509610371, - 0.0010552517295627467, - 3.339026081802514e-05, - 0.19449022786737422, - 0.005264434757622097, - 0.006524555652013295, - 0.0015518937221567551, - -0.00043046432717223606, - -0.0005712517946383312, - -5.293919794644584e-05, - 0.1314764615217465, - 0.004122524119136414, - 0.007493651771990333, - -0.0002960357064213131, - -0.0007483741801731058, - -0.0006602811326439644, - -3.866849682334554e-05, - 0.09633296597075439, - -0.0005090611103823924, - 0.0037306172929988915, - -0.0003797784205868982, - -0.0004902006199540001, - -0.000370813071857917, - -1.8174628851380053e-05, - 0.06883262418011367, - 0.0012986036838628526, - 0.0034243616057854595, - -0.00039845859617512356, - -0.00029331423914954883, - -0.00018873966996350101, - -8.110376224786309e-06, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json index d0292d5e3..0d59a4ae9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.451895019783989 + "Etot": 5.451895019786981 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -24.223428363261547, - 4.939967945530833e-16, - -3.150154656148415, - -2.467108357594781e-07, - -4.07637267358961, - -1.252518883782578e-07, - -4.1530344118710945, - -3.5190754260238655e-07, + -24.223429504243025, + 8.791685090921103e-16, + -3.1501548769046086, + -2.3664368940027878e-07, + -4.076371839805504, + -1.2507844378503238e-07, + -4.153034412870193, + -3.5211566271528634e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148415, - 2.467108357594781e-07, - 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+ -4.0763718398055095, + 1.2507844346593135e-07, + -3.4976386360758385, + -2.0694056962500946e-09, + -10.354848671306454, + 7.020411405731226e-16, + -3.229160377100287, + 2.0091553821530537e-08, 0.0, 0.0, 0.0, 0.0, - -4.1530344118710865, - 3.519075428794556e-07, - -3.474662464319089, - -1.5453238731003045e-08, - -3.229160584986032, - -2.031411950631729e-08, - -10.241340443443121, - 4.550285065253782e-16, + -4.153034412870189, + 3.5211566283088023e-07, + -3.474662549919452, + -1.0918235473133129e-08, + -3.229160377100287, + -2.0091553821530537e-08, + -10.2413407977498, + -1.9989530821849267e-16, 0.0, 0.0, 0.0, @@ -603,10 +603,10 @@ 0.0, 0.0, 0.0, - -0.18486085210042447, - 1.243533683337519e-16, - -1.3626282532735683, - 1.3229288550872163e-06, + -0.18486085210027292, + 7.028548761502332e-17, + -1.3626282532738356, + 1.3229301065751314e-06, 0.0, 0.0, 0.0, @@ -615,10 +615,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735683, - -1.3229288550872163e-06, - -0.19053278772113705, - 3.263182754192725e-16 + -1.3626282532738356, + -1.3229301065751314e-06, + -0.19053278772070112, + -4.3747605883567566e-17 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json index e72426e81..476638ae4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.83247291745715, + "energy": -442.83247188614564, "odd_energy": 0.0, "homo_energy": 2.1712, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.3575 ] ], - "lambda_ii": -24.994160641954664, + "lambda_ii": -24.994161181651155, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.6877211261926 + "Etot": -439.6877199033887 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.42056482631716 + "Etot": -442.4205637616634 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.7496451993826, - "delta_E": 2.7328437001245334 + "Etot": -442.7496441594185, + "delta_E": 2.732843858274647 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.812260983318, - "delta_E": 0.3290803730654784 + "Etot": -442.81225994891884, + "delta_E": 0.32908039775491116 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.82620396565727, - "delta_E": 0.06261578393530892 + "Etot": -442.8262029331912, + "delta_E": 0.06261578950036346 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.8306543151726, - "delta_E": 0.013942982339282218 + "Etot": -442.83065328345486, + "delta_E": 0.013942984272477433 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.8319990624776, - "delta_E": 0.004450349515386848 + "Etot": -442.83199803092646, + "delta_E": 0.004450350263742354 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.83226599175686, - "delta_E": 0.0013447473050183171 + "Etot": -442.83226496022235, + "delta_E": 0.0013447474714913866 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.83239925835073, - "delta_E": 0.00026692927922967097 + "Etot": -442.8323982266126, + "delta_E": 0.0002669292959543181 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.83245628422605, - "delta_E": 0.0001332665937980695 + "Etot": -442.8324552522926, + "delta_E": 0.00013326639010541335 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.83247325618635, - "delta_E": 5.702587554325448e-05 + "Etot": -442.83247222415974, + "delta_E": 5.702568006791109e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.8324796908095, - "delta_E": 1.697196024670431e-05 + "Etot": -442.83247865874694, + "delta_E": 1.6971867246070317e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -442.83248038087936, - "delta_E": 6.434622990065529e-06 + "Etot": -442.83247934882473, + "delta_E": 6.434587220590959e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -442.83248087272267, - "delta_E": 6.900700210858604e-07 + "Etot": -442.83247984067344, + "delta_E": 6.900776583520693e-07 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -0.0002499416064195468, - 1.1432846280246076e-20, - -3.5560829701720507, - -2.783280978935208e-07, - -4.5327477631899615, - -1.7113265971448072e-07, - -4.619078291215246, - -3.7395664583839644e-07, - -3.5560829701720507, - 2.783280978935208e-07, - -21.31043111154705, - 4.367953273392563e-16, - -3.3189010093814106, - 4.74859829995025e-08, - -3.30048209141236, - 1.2686168339781644e-08, - -4.5327477631899615, - 1.7113265971448072e-07, - -3.3189010093814106, - -4.74859829995025e-08, - -16.32966528485252, - 3.1897975444656463e-16, - -2.804580402786988, 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}, @@ -368,38 +368,38 @@ ], "complex128", [ - -31.291010056047174, - 1.0543793324752733e-15, - -3.654451684761258, - -4.2348434414306176e-07, - -4.6704140086278985, - -7.190049759309557e-08, - -4.790210620905279, - -4.7437830556074813e-07, - -3.654451684761258, - 4.2348434414306176e-07, - -21.869102364277907, - 5.529393344772743e-16, - -3.151794696128484, - 7.012926160751208e-08, - -3.13145509377005, - 1.6765508290872525e-08, - -4.6704140086278985, - 7.190049759309557e-08, - -3.151794696128484, - -7.012926160751208e-08, - -17.0139391317695, - 1.380763777931136e-15, - -2.626266167009074, - -4.789071537411148e-08, - -4.790210620905279, - 4.7437830556074813e-07, - -3.13145509377005, - -1.6765508290872525e-08, - -2.626266167009074, - 4.789071537411148e-08, - -16.958146318045976, - 7.415234351266618e-16 + -31.291010931465145, + 1.71423556945085e-15, + -3.6544519629121868, + -3.960743155926806e-07, + -4.6704127551685755, + -6.483281923791848e-08, + -4.790210313956357, + -4.679570484878085e-07, + -3.6544519629121868, + 3.960743155926806e-07, + -21.86910153025828, + -9.33011178721085e-16, + -3.151794752030079, + 6.519021179362787e-08, + -3.1314551256418346, + 1.1303675957697926e-08, + -4.6704127551685755, + 6.483281923791848e-08, + -3.151794752030079, + -6.519021179362787e-08, + -17.01393805837484, + 7.733148514338158e-16, + -2.6262658495853906, + -4.8176929425932254e-08, + -4.790210313956357, + 4.679570484878085e-07, + -3.1314551256418346, + -1.1303675957697926e-08, + -2.6262658495853906, + 4.8176929425932254e-08, + -16.958146068341293, + 1.2104768206490019e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json index 8831ede29..7f18b1ded 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.210102783617, + "energy": -446.2101054122366, "odd_energy": 0.0, - "homo_energy": 1.5941, + "homo_energy": 1.5945, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -28.1565, + -28.1568, NaN, - -13.1863, - 1.5941 + -13.1878, + 1.5945 ], [ - -33.9346, - -21.9772, - -15.141, - -13.964 + -33.9366, + -21.9783, + -15.1425, + -13.9655 ] ], - "lambda_ii": -21.3816054131264, + "lambda_ii": -21.384063725844342, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.85168047458274 + "Etot": -443.85168118442425 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.92698027089256 + "Etot": -445.9269808628575 }, { "iteration": 3, "eff iteration": 3, - "Etot": -446.1627145665932, - "delta_E": 2.0752997963097592 + "Etot": -446.1627151438212, + "delta_E": 2.075299678433201 }, { "iteration": 4, "eff iteration": 4, - "Etot": -446.2024956480027, - "delta_E": 0.2357342957006236 + "Etot": -446.20249634746284, + "delta_E": 0.2357342809638905 }, { "iteration": 5, "eff iteration": 5, - "Etot": -446.208465780405, - "delta_E": 0.039781081409486864 + "Etot": -446.20846726639263, + "delta_E": 0.03978120364161363 }, { "iteration": 6, "eff iteration": 6, - "Etot": -446.20969144119607, - "delta_E": 0.005970132402237835 + "Etot": -446.2096923362202, + "delta_E": 0.005970918929770868 }, { "iteration": 7, "eff iteration": 7, - "Etot": -446.20993532736446, - "delta_E": 0.0012256607912753026 + "Etot": -446.2099361419289, + "delta_E": 0.00122506982744747 }, { "iteration": 8, "eff 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4.185251845843438e-07 + "eff iteration": 13, + "Etot": -446.2101093746185, + "delta_E": 4.926924457776747e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.267923404356797, - 8.484915871877029e-16, - -3.547320519322292e-05, - -2.6842651630615788e-12, - -3.912742573152129, - -7.578390081039775e-08, - -3.99450441260646, - -3.369106548926942e-07, - -3.547320519322292e-05, - 2.6842651630615788e-12, - -0.00021381605413126403, - 5.404705610520035e-21, - -3.946697112438047, - -1.8023446375902613e-08, - -3.919014112720807, - 1.5749268827263986e-08, - -3.912742573152129, - 7.578390081039775e-08, - -3.946697112438047, - 1.8023446375902613e-08, - -16.14292741309001, - 2.5016588754495914e-16, - -2.9153384681537267, - -6.185119702196697e-09, - -3.99450441260646, - 3.369106548926942e-07, - -3.919014112720807, - -1.5749268827263986e-08, - -2.9153384681537267, - 6.185119702196697e-09, - -16.063033915237913, - 1.862147350289616e-15 + -24.26847214884554, + 2.105787445173347e-15, + 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+ -2.6764375341939545e-08, + -16.807905812133008, + 1.035712297534316e-15, + -2.802313694366042, + -2.1932860039007264e-08, + -3.889167684581491, + 3.271277508302062e-07, + -4.089369172114079, + 9.578900871819325e-09, + -2.802313694366042, + 2.1932860039007264e-08, + -16.732341648856213, + 1.0724557749393806e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json index d49c1607c..2a99c298c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.50268148359385, + "energy": -451.5026823080987, "odd_energy": 0.0, "homo_energy": 0.82, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.7199 ] ], - "lambda_ii": -16.079298456666866, + "lambda_ii": -16.079297540782758, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.2035729881286 + "Etot": -448.20357396757925 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.0336058531304 + "Etot": -451.03360669799326 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.41825524811753, - "delta_E": 2.8300328650017867 + "Etot": -451.4182560769256, + "delta_E": 2.8300327304137376 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.485694251627, - "delta_E": 0.3846493949873568 + "Etot": -451.4856950780787, + "delta_E": 0.3846493789324498 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.4973589466881, - "delta_E": 0.06743900350941506 + "Etot": -451.49735977226464, + "delta_E": 0.06743900115317317 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.5009131671766, - "delta_E": 0.011664695061112096 + "Etot": -451.5009139923316, + "delta_E": 0.011664694185823646 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.5022083108609, - "delta_E": 0.003554220488369917 + "Etot": -451.50220913583684, + "delta_E": 0.003554220066869935 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.50247345783066, - "delta_E": 0.0012951436842984154 + "Etot": -451.5024742827911, + "delta_E": 0.0012951435054510505 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.50260450415516, - "delta_E": 0.00026514696983686166 + "Etot": -451.5026053291912, + "delta_E": 0.00026514695427230653 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.50265638066116, - "delta_E": 0.00013104632440835958 + "Etot": -451.50265720574134, + "delta_E": 0.00013104640010430147 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.5026703757682, - "delta_E": 5.187650613669413e-05 + "Etot": -451.5026712008617, + "delta_E": 5.187655002680593e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.5026717888463, - "delta_E": 1.3995107014517154e-05 + "Etot": -451.5026726139428, + "delta_E": 1.3995120355564227e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.50267604699144, - "delta_E": 1.4130781211723943e-06 + "Etot": -451.50267687208253, + "delta_E": 1.4130812147485837e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.5026806827574, - "delta_E": 4.258145008019045e-06 + "Etot": -451.5026815077828, + "delta_E": 4.258139690934773e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -24.421881121568383, - 1.0515336720165905e-15, - -3.047414826398094, - -2.5268235544118005e-07, - -4.487086166543795e-05, - -1.3356782007589445e-12, - -3.8987407946572388, - -3.6580310384908694e-07, - -3.047414826398094, - 2.5268235544118005e-07, - -21.29879240839075, - -2.7171617252232023e-16, - -3.941916589710896e-05, - 7.240131174371931e-15, - -3.305026696252119, - -6.857439707575013e-09, - -4.487086166543795e-05, - 1.3356782007589445e-12, - -3.941916589710896e-05, - -7.240131174371931e-15, - -0.00016079298456666866, - 9.49932047890098e-21, - -3.6261837344254015, - 5.244416566099437e-08, - -3.8987407946572388, - 3.6580310384908694e-07, - -3.305026696252119, - 6.857439707575013e-09, - -3.6261837344254015, - -5.244416566099437e-08, - -16.184728318153088, - -1.2415699317694331e-15 + -24.421882228690386, + 9.314634785030577e-16, + -3.0474151037371247, + -2.42328715848057e-07, + -4.487085379113324e-05, + -1.3477314508157233e-12, + -3.8987408366024554, + -3.6576667589291586e-07, + -3.0474151037371247, + 2.42328715848057e-07, + -21.298791991934642, + 1.1632713365683474e-15, + -3.941916619174253e-05, + -4.874329971253375e-14, + -3.305026823407008, + -1.1112905610321963e-08, + -4.487085379113324e-05, + 1.3477314508157233e-12, + -3.941916619174253e-05, + 4.874329971253375e-14, + -0.00016079297540782752, + 1.0399519899079879e-20, + -3.626183576223074, + 5.327002696538335e-08, + -3.8987408366024554, + 3.6576667589291586e-07, + -3.305026823407008, + 1.1112905610321963e-08, + -3.626183576223074, + -5.327002696538335e-08, + -16.184728718197718, + -1.1538206189586493e-15 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -25.131761446458317, - 1.139150622245465e-15, - -2.92642401783613, - -2.55090048161437e-07, - -4.653907266215843, - -2.759042748195559e-07, - -3.7147972451578375, - -3.733969564044289e-07, - -2.92642401783613, - 2.55090048161437e-07, - -22.02380297868168, - 1.387959773630712e-15, - -4.14098746836463, - -6.724227817252647e-08, - -3.134957298661189, - -2.1474793176773194e-08, - -4.653907266215843, - 2.759042748195559e-07, - -4.14098746836463, - 6.724227817252647e-08, - -21.907938842468866, - 1.6972569480483534e-15, - -3.779784649467543, - -1.1982191767750108e-08, - -3.7147972451578375, - 3.733969564044289e-07, - -3.134957298661189, - 2.1474793176773194e-08, - -3.779784649467543, - 1.1982191767750108e-08, - -17.09535649338095, - 3.09076095930564e-15 + -25.131762522970902, + 7.61480425641462e-16, + -2.926424373215924, + -2.447776599121778e-07, + -4.653906738983069, + -2.8185612046005977e-07, + -3.714797377711112, + -3.733067814377689e-07, + -2.926424373215924, + 2.447776599121778e-07, + -22.023802598490164, + 1.3930129383128914e-15, + -4.140987446712845, + -7.863335254748047e-08, + -3.134957505277091, + -2.569008144017609e-08, + -4.653906738983069, + 2.8185612046005977e-07, + -4.140987446712845, + 7.863335254748047e-08, + -21.90793779649617, + -7.585567780633723e-16, + -3.779784653357155, + -8.631586683861992e-09, + -3.714797377711112, + 3.733067814377689e-07, + -3.134957505277091, + 2.569008144017609e-08, + -3.779784653357155, + 8.631586683861992e-09, + -17.09535687043785, + 2.1486559388759174e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json index a8efbbfc9..1fa4ef123 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.6321295251417, + "energy": -451.6321292339799, "odd_energy": 0.0, - "homo_energy": -14.1022, + "homo_energy": -14.1021, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -28.4148, + -28.4147, -19.57, - -14.1022, - -15.9618 + -14.1021, + -15.9616 ], [ - -33.4307, - -20.5905, + -33.4306, + -20.5904, -17.3814, -14.7697 ] ], - "lambda_ii": -15.961802376762432, + "lambda_ii": -15.961652349192825, "orbital_data": { "charge": [ [ @@ -233,78 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.35949336485396 + "Etot": -448.35949286498135 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.1654301478732 + "Etot": -451.1654297687732 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.5473600448598, - "delta_E": 2.805936783019281 + "Etot": -451.54735968403463, + "delta_E": 2.805936903791838 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.6149095346326, - "delta_E": 0.3819298969864771 + "Etot": -451.6149091736763, + "delta_E": 0.3819299152615064 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.62673814320414, - "delta_E": 0.06754948977280793 + "Etot": -451.62673778068205, + "delta_E": 0.06754948964181506 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.6303388680505, - "delta_E": 0.011828608571645974 + "Etot": -451.63033850464683, + "delta_E": 0.011828607005523076 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.63164998399253, - "delta_E": 0.0036007248462383273 + "Etot": -451.6316496202904, + "delta_E": 0.003600723964859154 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.63199839198353, - "delta_E": 0.001311115942060964 + "Etot": -451.63199802827296, + "delta_E": 0.0013111156435308582 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.6320943066917, - "delta_E": 0.00034840799098478947 + "Etot": -451.6320929778698, + "delta_E": 0.00034840798257413166 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.63210978332523, - "delta_E": 9.591470838317104e-05 + "Etot": -451.63211600160776, + "delta_E": 9.494959672108269e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.63211895257325, - "delta_E": 1.5476633505611676e-05 + "Etot": -451.63212291836516, + "delta_E": 2.3023738103100056e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.632124915551, - "delta_E": 9.169248047134292e-06 + "Etot": -451.63212688517245, + "delta_E": 6.9167575147040625e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.632129239687, - "delta_E": 5.9629776221680935e-06 + "Etot": -451.63212814370877, + "delta_E": 3.966807181084047e-06 + }, + { + "iteration": 14, + "eff iteration": 14, + "Etot": -451.63212896052346, + "delta_E": 1.258536202833199e-06 } ], "empty": [] @@ -319,38 +325,38 @@ ], "complex128", [ - -24.46780260741692, - 1.8144043605698696e-15, - -3.0536996820500844, - -2.386114736443659e-07, - -3.8271951711498025, - -8.427086934989763e-08, - -4.5719747446566914e-05, - -3.675472040377584e-12, - -3.0536996820500844, - 2.386114736443659e-07, - -21.32788043354453, - 5.683554955625877e-16, - -3.3432715557355164, - 7.074994527204226e-09, - -3.90757697335059e-05, - 3.333253946372532e-13, - -3.8271951711498025, - 8.427086934989763e-08, - -3.3432715557355164, - -7.074994527204226e-09, - -16.291377316924006, - 6.542406129144247e-16, - -3.6335068047593714e-05, - 4.338548002466192e-13, - -4.5719747446566914e-05, - 3.675472040377584e-12, - -3.90757697335059e-05, - -3.333253946372532e-13, - -3.6335068047593714e-05, - -4.338548002466192e-13, - -0.00015961802376762428, - 4.941675814260753e-21 + -24.46770204651931, + 1.5209551209349282e-15, + -3.0536701478569563, + -2.2820241083986692e-07, + -3.827202147673885, + -8.383573696170618e-08, + -4.571941587598009e-05, + -3.691103593613692e-12, + -3.0536701478569563, + 2.2820241083986692e-07, + -21.32782517083642, + 7.418130521313567e-16, + -3.3432962778341575, + 3.206383568015375e-09, + -3.9075631878565755e-05, + 2.7370172763697497e-13, + -3.827202147673885, + 8.383573696170618e-08, + -3.3432962778341575, + -3.206383568015375e-09, + -16.291313611237126, + 4.362740926977663e-17, + -3.63352306673321e-05, + 4.210689968919382e-13, + -4.571941587598009e-05, + 3.691103593613692e-12, + -3.9075631878565755e-05, + -2.7370172763697497e-13, + -3.63352306673321e-05, + -4.210689968919382e-13, + -0.00015961652349192837, + -2.2219827766980434e-21 ] ] }, @@ -362,38 +368,38 @@ ], "complex128", [ - -25.183464286927617, - 1.2056687113149343e-15, - -2.9482489473050664, - -2.239045230154703e-07, - -3.6697080916552123, - -6.537195934537782e-08, - -4.738575153227775, - -2.669919542096977e-07, - -2.9482489473050664, - 2.239045230154703e-07, - -22.05537050248003, - 1.007900421731593e-15, - -3.191707348545142, - 1.110298601280005e-08, - -4.125430483188232, - 7.856703089695291e-08, - -3.6697080916552123, - 6.537195934537782e-08, - -3.191707348545142, - -1.110298601280005e-08, - -17.206201892919026, - -2.1537441496494212e-16, - -3.835681722351378, - 1.218935036147605e-07, - -4.738575153227775, - 2.669919542096977e-07, - -4.125430483188232, - -7.856703089695291e-08, - -3.835681722351378, - -1.218935036147605e-07, - -21.727202405885183, - -1.372104365949926e-15 + -25.183408435807525, + 1.3761218589853362e-15, + -2.9482573025106253, + -2.135239847946905e-07, + -3.6697214912344065, + -6.490981041723532e-08, + -4.738551111756083, + -2.7308475590974854e-07, + -2.9482573025106253, + 2.135239847946905e-07, + -22.055361576826577, + 7.204512777608308e-16, + -3.191738512145748, + 7.218838584003556e-09, + -4.125417059828196, + 6.69774957966958e-08, + -3.6697214912344065, + 6.490981041723532e-08, + -3.191738512145748, + -7.218838584003556e-09, + -17.206219740939716, + -4.863295448451489e-16, + -3.8356737082688155, + 1.1811060716416444e-07, + -4.738551111756083, + 2.7308475590974854e-07, + -4.125417059828196, + -6.69774957966958e-08, + -3.8356737082688155, + -1.1811060716416444e-07, + -21.727118061114474, + -7.962770864835538e-16 ] ] } @@ -456,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json index 73f6d6754..62a99f6cc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -466.0155857977133, + "energy": -466.01558579499215, "odd_energy": 0.0, "homo_energy": -1.5132, "lumo_energy": null, @@ -140,7 +140,7 @@ -6.5958 ] ], - "lambda_ii": -1.513248212282468, + "lambda_ii": -1.513248212147893, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.9710976166564 + "Etot": -465.97109761665666 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.0049637123783 + "Etot": -466.0049637121745 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.0125789390038, - "delta_E": 0.03386609572184469 + "Etot": -466.0125789387513, + "delta_E": 0.033866095518055916 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.0146636851528, - "delta_E": 0.007615226625672352 + "Etot": -466.01466368489434, + "delta_E": 0.00761522657656179 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.0153035716147, - "delta_E": 0.002084746149062761 + "Etot": -466.01530357135346, + "delta_E": 0.0020847461432623006 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.0155030351168, - "delta_E": 0.0006398864618502834 + "Etot": -466.0155030348536, + "delta_E": 0.0006398864591434037 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.01554832061936, - "delta_E": 0.00019946350209189279 + "Etot": -466.01554832035595, + "delta_E": 0.00019946350006173305 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.0155722352602, - "delta_E": 4.528550258061897e-05 + "Etot": -466.0155722349982, + "delta_E": 4.528550219392344e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.01558084190884, - "delta_E": 2.3914640769719906e-05 + "Etot": -466.01558084164816, + "delta_E": 2.3914642316508028e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.01558231490867, - "delta_E": 8.606648735941372e-06 + "Etot": -466.01558231464884, + "delta_E": 8.606649992706484e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.0155837233152, - "delta_E": 1.4729998217437311e-06 + "Etot": -466.015583723054, + "delta_E": 1.4730007884862937e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.0155855080486, - "delta_E": 1.4084064344410066e-06 + "Etot": -466.0155855077858, + "delta_E": 1.4084050810014406e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -17.65149329690343, - 1.168369698778709e-15, - -3.097555810448739, - -2.3558908760855845e-07, - -4.04604800243185, - -1.267860588816433e-07, - -4.124815105306861, - -3.454437671567655e-07, - -0.026644895302895683, - 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1.3317563462416158e-07, + -0.011590380049108001, + -3.9055197211488815e-08, + -0.003832412117659347, + -7.369061891417394e-08, + -0.0059747546571854195, + -2.1383237274342288e-08, + -1.513248212147893, + 5.2872869778134064e-17 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -17.48864861418193, - 1.540624036292982e-15, - -3.1201795670245978, - -2.3402564303829935e-07, - -4.040657490330243, - -1.2641697524215023e-07, - -4.117923074326432, - -3.4493616784819485e-07, - -3.1201795670245978, - 2.3402564303829935e-07, - -15.032170948186566, - 8.23922060059449e-16, - -3.531608503957871, - 2.326229829166249e-09, - -3.503924823917993, - 1.5136057896012593e-08, - -4.040657490330243, - 1.2641697524215023e-07, - -3.531608503957871, - -2.326229829166249e-09, - -9.948809370992016, - 1.347270788919728e-15, - -3.284757939117725, - 2.3337471323552772e-08, - -4.117923074326432, - 3.4493616784819485e-07, - -3.503924823917993, - -1.5136057896012593e-08, - -3.284757939117725, - -2.3337471323552772e-08, - -9.81908871639407, - 1.0862871160986674e-15 + -17.48864961910665, + 2.712274629944871e-16, + -3.120179766942741, + -2.253322159384784e-07, + -4.040656700292451, + -1.2680734487426538e-07, + -4.117923117213478, + -3.456669752860473e-07, + -3.120179766942741, + 2.253322159384784e-07, + -15.032170373903023, + 1.6203888726212131e-15, + -3.5316086245449196, + -1.8041560502603912e-09, + -3.503924908284559, + 1.0645945290072265e-08, + -4.040656700292451, + 1.2680734487426538e-07, + -3.5316086245449196, + 1.8041560502603912e-09, + -9.948808556847393, + 5.550129961699182e-16, + -3.284757744124338, + 2.3126331093768808e-08, + -4.117923117213478, + 3.456669752860473e-07, + -3.503924908284559, + -1.0645945290072265e-08, + -3.284757744124338, + -2.3126331093768808e-08, + -9.819089096375407, + 6.941409536541453e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json index c6f1e9b5a..88f99d9f6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.9744763362615, - 2.1241901882435215e-16, - 13.913188617733375, - -0.5338773152975302, + 183.97447633626146, + -1.8881690562164635e-16, + 13.91318861773338, + -0.5338773152975297, 8.951991764208323, - -0.7371582851389632, + -0.7371582851389643, 7.544757518478882, 1.8702483362435214, - 6.173225809684022, - -1.1004718735659202, - 13.913188617733375, - 0.5338773152975302, - 162.78823157514034, - 8.909797734021435e-16, + 6.17322580968402, + -1.1004718735659191, + 13.91318861773338, + 0.5338773152975297, + 162.78823157514046, + 1.1624040752332602e-15, 4.88951126315549, 0.07376748479683237, - 3.548326239818051, - 0.22680510804765797, - 2.259220703470321, - -0.3541213458973142, + 3.5483262398180533, + 0.22680510804765946, + 2.2592207034703176, + -0.3541213458973172, 8.951991764208323, - 0.7371582851389632, + 0.7371582851389643, 4.88951126315549, -0.07376748479683237, 156.27154186086102, - -5.428486036622332e-16, - 1.9767517318851737, - -0.11185951987166932, - 1.0678650167421349, - -1.182866355889014, + -3.540316980405868e-16, + 1.976751731885173, + -0.11185951987167045, + 1.0678650167421373, + -1.182866355889012, 7.544757518478882, -1.8702483362435214, - 3.548326239818051, - -0.22680510804765797, - 1.9767517318851737, - 0.11185951987166932, - 156.97256400106974, - -8.260739620947026e-17, - 2.461045792574073, - -0.10055772263923203, - 6.173225809684022, - 1.1004718735659202, - 2.259220703470321, - 0.3541213458973142, - 1.0678650167421349, - 1.182866355889014, - 2.461045792574073, - 0.10055772263923203, + 3.5483262398180533, + -0.22680510804765946, + 1.976751731885173, + 0.11185951987167045, + 156.9725640010697, + -6.018538866689977e-16, + 2.4610457925740716, + -0.10055772263923356, + 6.17322580968402, + 1.1004718735659191, + 2.2592207034703176, + 0.3541213458973172, + 1.0678650167421373, + 1.182866355889012, + 2.4610457925740716, + 0.10055772263923356, 157.86821227272415, - 2.2422007542570505e-16 + 5.900528300676449e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.52368545001332, - -3.1862852823652825e-16, - 14.656236579880892, + -2.2422007542570505e-16, + 14.656236579880888, 0.5582587214128393, 9.40130929163902, -0.952962793181099, - 7.031058115728973, - 0.45935940486113463, - 14.656236579880892, + 7.031058115728975, + 0.45935940486113247, + 14.656236579880888, -0.5582587214128393, 163.47373253091047, - 1.2981162261488187e-16, + -5.900528300676449e-17, 4.867935495416717, - 0.517106413851085, + 0.517106413851086, 3.8974040931114255, - -0.16143265352911604, + -0.1614326535291163, 9.40130929163902, 0.952962793181099, 4.867935495416717, - -0.517106413851085, - 157.97109683521302, + -0.517106413851086, + 157.971096835213, 1.6521479241894055e-16, - 2.9273604950117527, - 1.893369295799259, - 7.031058115728973, - -0.45935940486113463, + 2.9273604950117584, + 1.8933692957992585, + 7.031058115728975, + -0.45935940486113247, 3.8974040931114255, - 0.16143265352911604, - 2.9273604950117527, - -1.893369295799259, - 156.3760939861095, - 2.2422007542570505e-16 + 0.1614326535291163, + 2.9273604950117584, + -1.8933692957992585, + 156.37609398610957, + -2.979766791841605e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json index beed8689d..b7c35e3e0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.7665777484108, - "odd_energy": 2.1011268146998905, + "energy": -462.7665777674587, + "odd_energy": 2.1011267929307835, "homo_energy": -11.2578, "lumo_energy": -1.5503, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.7665777470559 + "Etot": -462.7665777678487 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.7507872796432931 + "Etot": -0.7507872796419324 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - 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-1.362628253273903, + -1.3229301066420059e-06, + -0.1905327877207572, + 1.6507721906622703e-17 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -23.439402950216888, - 8.964112648042853e-16, - -3.399852356365106, - -2.826937265621563e-07, - -4.384650860257978, - -1.2024911698711018e-07, - -4.464771352596888, - -3.64206520721094e-07, + -23.439404171722828, + 1.304459518033901e-15, + -3.399852588319258, + -2.7274862529376203e-07, + -4.384650119414831, + -1.2076542586407715e-07, + -4.464771376093779, + -3.6512761014921205e-07, 0.0, 0.0, 0.0, 0.0, - -3.399852356365106, - 2.826937265621563e-07, - -19.653534146390825, - 2.725503122624272e-16, - -3.802134972595978, - 1.4401591304287895e-08, - -3.7824524453302986, - 3.5035866108288994e-08, + -3.399852588319258, + 2.7274862529376203e-07, + -19.65353344670479, + 4.778162482793742e-16, + -3.80213505839314, + 9.470840179542731e-09, + -3.7824524890120474, + 2.972682907129314e-08, 0.0, 0.0, 0.0, 0.0, - -4.384650860257978, - 1.2024911698711018e-07, - 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6.228561645594545e-09, - -3.474662464319089, - 1.5453239033644287e-08, + -3.1501548769046086, + 2.3664368998561365e-07, + -15.43070189938554, + 3.5496135357294525e-16, + -3.4976386360758385, + 2.0694057972757085e-09, + -3.474662549919452, + 1.091823495548155e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 1.2525188840648881e-07, - -3.4976385118903615, - -6.228561645594545e-09, - -10.354849479139986, - 8.29068658476431e-16, - -3.229160584986032, - 2.031411890640573e-08, + -4.076371839805506, + 1.2507844345213305e-07, + -3.4976386360758385, + -2.0694057972757085e-09, + -10.354848671306458, + 1.1874592619565444e-16, + -3.229160377100287, + 2.009155385551899e-08, 0.0, 0.0, 0.0, 0.0, - -4.153034411871084, - 3.5190754249549067e-07, - -3.474662464319089, - -1.5453239033644287e-08, - -3.229160584986032, - -2.031411890640573e-08, - -10.241340443443121, - 4.379281354067775e-16, + -4.153034412870185, + 3.5211566325074864e-07, + -3.474662549919452, + -1.091823495548155e-08, + -3.229160377100287, + -2.009155385551899e-08, + -10.2413407977498, + -7.634473959578194e-16, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.18486085210048503, - 1.0342825205484333e-16, - -1.3626282532735787, - 1.3229288550495246e-06, + -0.18486085210024897, + 6.998477099325421e-17, + -1.3626282532738585, + 1.3229301066642242e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735787, - -1.3229288550495246e-06, - -0.19053278772116444, - 2.5641088943691956e-16 + -1.3626282532738585, + -1.3229301066642242e-06, + -0.1905327877207161, + 1.0730181302154812e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json index e7d081eb5..04188380f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -4.7863 ] ], - "lambda_ii": 0.9363373680404536, + "lambda_ii": 0.9363373682800415, "orbital_data": { "charge": [ [ @@ -244,84 +244,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2703154761777 + "Etot": -464.2703154761753 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.63592086583213 + "Etot": -464.63592086614403 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.7187077375084, - "delta_E": 0.3656053896545154 + "Etot": -464.71870773808917, + "delta_E": 0.36560538996861636 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.7430944771285, - "delta_E": 0.08278687167627442 + "Etot": -464.74309447771844, + "delta_E": 0.08278687194531881 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.75130542115977, - "delta_E": 0.024386739620116216 + "Etot": -464.7513054217544, + "delta_E": 0.024386739629106858 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.75382097306067, - "delta_E": 0.008210944031257456 + "Etot": -464.75382097365883, + "delta_E": 0.008210944036187887 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.75468854670726, - "delta_E": 0.002515551900888791 + "Etot": -464.7546885473103, + "delta_E": 0.0025155519043690727 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.7549793344373, - "delta_E": 0.0008675736466853842 + "Etot": -464.7549793350392, + "delta_E": 0.0008675736513257415 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.755076495158, - "delta_E": 0.0002907877300217559 + "Etot": -464.7550764957591, + "delta_E": 0.000290787729055017 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.7551000954666, - "delta_E": 9.716072062952926e-05 + "Etot": -464.7551000960685, + "delta_E": 9.716071975946158e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.7551183752076, - "delta_E": 2.360030858437501e-05 + "Etot": -464.7551183758046, + "delta_E": 2.360030945444323e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.7551218059527, - "delta_E": 1.8279740865266168e-05 + "Etot": -464.75512180654675, + "delta_E": 1.8279736031553216e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -464.75512463496443, - "delta_E": 3.4307452430975358e-06 + "Etot": -464.7551246355603, + "delta_E": 3.4307423428698754e-06 }, { "iteration": 14, "eff iteration": 17, - "Etot": -464.75512513290005, - "delta_E": 2.8290117098346836e-06 + "Etot": -464.75512513349577, + "delta_E": 2.8290135466455443e-06 } ], "empty": [] @@ -336,56 +336,56 @@ ], "complex128", [ - -16.29973097232889, - 1.2385666933249834e-15, - -3.0667765304918797, - -2.6330976464733914e-07, - -4.113162430001199, - -1.3642489493459145e-07, - -4.185569796091494, - 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-0.07632836761302461, + 9.685295915967624e-10, + -0.06450228025058494, + 1.5426353517435818e-07, + -0.052293772047944026, + -1.5439638998196628e-07, + -0.07750068808476772, + 4.7646303315769074e-08, + -0.07632836761302461, + -9.685295915967624e-10, + 0.9363373682800415, + -5.005905354405065e-17 ] ] }, @@ -397,38 +397,38 @@ ], "complex128", [ - -16.148610237448707, - 1.2719689271403605e-15, - -3.1281720581860863, - -2.812230176104241e-07, - -4.0956239580934986, - -1.3783011918573838e-07, - -4.169963409236905, - -3.5275341561952824e-07, - -3.1281720581860863, - 2.812230176104241e-07, - -11.488052885603524, - -1.568680829577851e-16, - -3.3691310935954664, - 6.545314395186606e-09, - -3.331158022475477, - 1.6473372277830877e-08, - -4.0956239580934986, - 1.3783011918573838e-07, - -3.3691310935954664, - -6.545314395186606e-09, - -8.140090926480223, - -4.473541496862068e-16, - -3.2908795730577585, - 2.173718063081336e-08, - -4.169963409236905, - 3.5275341561952824e-07, - -3.331158022475477, - -1.6473372277830877e-08, - -3.2908795730577585, - -2.173718063081336e-08, - -8.019778913076674, - -1.3744055121139702e-17 + -16.148611260164195, + 1.6689186380877011e-15, + -3.128172355035968, + -2.668022929962069e-07, + -4.095623133863416, + -1.3743338588785414e-07, + -4.1699634298119745, + -3.5269429354406035e-07, + -3.128172355035968, + 2.668022929962069e-07, + -11.48805235790095, + 2.5938976218203837e-16, + -3.369130999121713, + 4.728331457324458e-10, + -3.331158096518202, + 1.0084618816674184e-08, + -4.095623133863416, + 1.3743338588785414e-07, + -3.369130999121713, + -4.728331457324458e-10, + -8.140090054717948, + 1.1963965329450468e-15, + -3.2908793435292507, + 2.1537603793413353e-08, + -4.1699634298119745, + 3.5269429354406035e-07, + -3.331158096518202, + -1.0084618816674184e-08, + -3.2908793435292507, + -2.1537603793413353e-08, + -8.01977928960136, + 4.9189395029306515e-16 ] ] } @@ -493,5 +493,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json index 0d78ac259..4912c098b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.9744763362615, - 2.1241901882435215e-16, - 13.913188617733375, - -0.5338773152975302, + 183.97447633626146, + -1.8881690562164635e-16, + 13.91318861773338, + -0.5338773152975297, 8.951991764208323, - -0.7371582851389632, + -0.7371582851389643, 7.544757518478882, 1.8702483362435214, - 6.173225809684022, - -1.1004718735659202, - 13.913188617733375, - 0.5338773152975302, - 162.78823157514034, - 8.909797734021435e-16, + 6.17322580968402, + -1.1004718735659191, + 13.91318861773338, + 0.5338773152975297, + 162.78823157514046, + 1.1624040752332602e-15, 4.88951126315549, 0.07376748479683237, - 3.548326239818051, - 0.22680510804765797, - 2.259220703470321, - -0.3541213458973142, + 3.5483262398180533, + 0.22680510804765946, + 2.2592207034703176, + -0.3541213458973172, 8.951991764208323, - 0.7371582851389632, + 0.7371582851389643, 4.88951126315549, -0.07376748479683237, 156.27154186086102, - -5.428486036622332e-16, - 1.9767517318851737, - -0.11185951987166932, - 1.0678650167421349, - -1.182866355889014, + -3.540316980405868e-16, + 1.976751731885173, + -0.11185951987167045, + 1.0678650167421373, + -1.182866355889012, 7.544757518478882, -1.8702483362435214, - 3.548326239818051, - -0.22680510804765797, - 1.9767517318851737, - 0.11185951987166932, - 156.97256400106974, - -8.260739620947026e-17, - 2.461045792574073, - -0.10055772263923203, - 6.173225809684022, - 1.1004718735659202, - 2.259220703470321, - 0.3541213458973142, - 1.0678650167421349, - 1.182866355889014, - 2.461045792574073, - 0.10055772263923203, + 3.5483262398180533, + -0.22680510804765946, + 1.976751731885173, + 0.11185951987167045, + 156.9725640010697, + -6.018538866689977e-16, + 2.4610457925740716, + -0.10055772263923356, + 6.17322580968402, + 1.1004718735659191, + 2.2592207034703176, + 0.3541213458973172, + 1.0678650167421373, + 1.182866355889012, + 2.4610457925740716, + 0.10055772263923356, 157.86821227272415, - 2.2422007542570505e-16 + 5.900528300676449e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.52368545001332, - -3.1862852823652825e-16, - 14.656236579880892, + -2.2422007542570505e-16, + 14.656236579880888, 0.5582587214128393, 9.40130929163902, -0.952962793181099, - 7.031058115728973, - 0.45935940486113463, - 14.656236579880892, + 7.031058115728975, + 0.45935940486113247, + 14.656236579880888, -0.5582587214128393, 163.47373253091047, - 1.2981162261488187e-16, + -5.900528300676449e-17, 4.867935495416717, - 0.517106413851085, + 0.517106413851086, 3.8974040931114255, - -0.16143265352911604, + -0.1614326535291163, 9.40130929163902, 0.952962793181099, 4.867935495416717, - -0.517106413851085, - 157.97109683521302, + -0.517106413851086, + 157.971096835213, 1.6521479241894055e-16, - 2.9273604950117527, - 1.893369295799259, - 7.031058115728973, - -0.45935940486113463, + 2.9273604950117584, + 1.8933692957992585, + 7.031058115728975, + -0.45935940486113247, 3.8974040931114255, - 0.16143265352911604, - 2.9273604950117527, - -1.893369295799259, - 156.3760939861095, - 2.2422007542570505e-16 + 0.1614326535291163, + 2.9273604950117584, + -1.8933692957992585, + 156.37609398610957, + -2.979766791841605e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json index 40d3cc312..178f5cdba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.7665777484108, - "odd_energy": 2.1011268146998905, + "energy": -462.7665777674587, + "odd_energy": 2.1011267929307835, "homo_energy": -11.2578, "lumo_energy": -1.5503, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.7665777470559 + "Etot": -462.7665777678487 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.7507872796432931 + "Etot": -0.7507872796419324 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.43940295021688, - 9.22262765348299e-16, - -3.399852356365106, - -2.8269372682421416e-07, - -4.384650860257978, - -1.2024911716813496e-07, - -4.464771352596888, - -3.6420652032681033e-07, + -23.43940417172283, + 1.4224055684024342e-15, + -3.399852588319258, + -2.727486250061371e-07, + -4.384650119414834, + -1.2076542551280718e-07, + -4.464771376093782, + -3.65127610458394e-07, 0.0, 0.0, 0.0, 0.0, - -3.399852356365106, - 2.8269372682421416e-07, - -19.65353414639083, - 2.610846357257719e-16, - -3.802134972595976, - 1.4401591307076007e-08, - -3.7824524453302986, - 3.5035866135714286e-08, + -3.399852588319258, + 2.727486250061371e-07, + -19.65353344670479, + 6.040162327545884e-16, + -3.802135058393137, + 9.470840304747538e-09, + -3.7824524890120474, + 2.972682913440815e-08, 0.0, 0.0, 0.0, 0.0, - -4.384650860257978, - 1.2024911716813496e-07, - -3.802134972595976, - -1.4401591307076007e-08, - -14.897719141184956, - 8.951602746542343e-16, - -3.5560936137096846, - 2.9514690064465266e-08, + -4.384650119414834, + 1.2076542551280718e-07, + -3.802135058393137, + -9.470840304747538e-09, + -14.89771815387291, + 5.456233897599284e-16, + -3.556093342696222, + 2.8660058554503364e-08, 0.0, 0.0, 0.0, 0.0, - -4.464771352596888, - 3.6420652032681033e-07, - -3.7824524453302986, - -3.5035866135714286e-08, - -3.5560936137096846, - -2.9514690064465266e-08, - -14.738994914335752, - 7.323545071110883e-16, + -4.464771376093782, + 3.65127610458394e-07, + -3.7824524890120474, + -2.972682913440815e-08, + -3.556093342696222, + -2.8660058554503364e-08, + -14.738995420273925, + -3.3266291220092314e-16, 0.0, 0.0, 0.0, @@ -353,10 +353,10 @@ 0.0, 0.0, 0.0, - -0.18486085210042416, - 1.502201973223332e-16, - -1.3626282532735416, - 1.3229288550333365e-06, + -0.18486085210037145, + 7.513863972975967e-17, + -1.362628253273903, + 1.3229301066420059e-06, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735416, - -1.3229288550333365e-06, - -0.19053278772112864, - 3.0102904293003377e-16 + -1.362628253273903, + -1.3229301066420059e-06, + -0.1905327877207572, + 1.6507721906622703e-17 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -23.439402950216888, - 8.964112648042853e-16, - -3.399852356365106, - -2.826937265621563e-07, - -4.384650860257978, - -1.2024911698711018e-07, - -4.464771352596888, - -3.64206520721094e-07, + -23.439404171722828, + 1.304459518033901e-15, + -3.399852588319258, + -2.7274862529376203e-07, + -4.384650119414831, + -1.2076542586407715e-07, + -4.464771376093779, + -3.6512761014921205e-07, 0.0, 0.0, 0.0, 0.0, - -3.399852356365106, - 2.826937265621563e-07, - -19.653534146390825, - 2.725503122624272e-16, - -3.802134972595978, - 1.4401591304287895e-08, - -3.7824524453302986, - 3.5035866108288994e-08, + -3.399852588319258, + 2.7274862529376203e-07, + -19.65353344670479, + 4.778162482793742e-16, + -3.80213505839314, + 9.470840179542731e-09, + -3.7824524890120474, + 2.972682907129314e-08, 0.0, 0.0, 0.0, 0.0, - -4.384650860257978, - 1.2024911698711018e-07, - -3.802134972595978, - -1.4401591304287895e-08, - -14.89771914118495, - 8.123683969004513e-16, - -3.5560936137096846, - 2.9514689693681477e-08, + -4.384650119414831, + 1.2076542586407715e-07, + -3.80213505839314, + -9.470840179542731e-09, + -14.8977181538729, + 2.090483366304957e-16, + -3.556093342696222, + 2.8660057431522776e-08, 0.0, 0.0, 0.0, 0.0, - -4.464771352596888, - 3.64206520721094e-07, - -3.7824524453302986, - -3.5035866108288994e-08, - -3.5560936137096846, - -2.9514689693681477e-08, - -14.738994914335748, - 3.655338218369577e-16, + -4.464771376093779, + 3.6512761014921205e-07, + -3.7824524890120474, + -2.972682907129314e-08, + -3.556093342696222, + -2.8660057431522776e-08, + -14.738995420273913, + -6.657686892755334e-16, 0.0, 0.0, 0.0, @@ -436,10 +436,10 @@ 0.0, 0.0, 0.0, - -0.18486085210048503, - 1.0342825205484333e-16, - -1.3626282532735787, - 1.3229288550495246e-06, + -0.18486085210024897, + 6.998477099325421e-17, + -1.3626282532738585, + 1.3229301066642242e-06, 0.0, 0.0, 0.0, @@ -448,10 +448,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735787, - -1.3229288550495246e-06, - -0.19053278772116444, - 2.5641088943691956e-16 + -1.3626282532738585, + -1.3229301066642242e-06, + -0.1905327877207161, + 1.0730181302154812e-16 ] ] } @@ -465,50 +465,50 @@ ], "complex128", [ - -18.40337877865021, - 7.674529143493087e-16, - -3.150154656148412, - -2.467108354540541e-07, - -4.076372673589612, - -1.2525188863443078e-07, - -4.1530344118710865, - -3.5190754220117483e-07, + -18.403379793121605, + 1.317823530144479e-15, + -3.1501548769046086, + -2.3664368978268096e-07, + -4.0763718398055095, + -1.2507844306391607e-07, + -4.153034412870189, + -3.5211566340702855e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148412, - 2.467108354540541e-07, - -15.430702460330425, - 1.1574416207296533e-16, - -3.4976385118903592, - 6.228561382173761e-09, - -3.474662464319089, - 1.5453238814077002e-08, + -3.1501548769046086, + 2.3664368978268096e-07, + -15.430701899385536, + 4.995062449387203e-16, + -3.4976386360758385, + 2.0694057376668314e-09, + -3.474662549919452, + 1.091823492329023e-08, 0.0, 0.0, 0.0, 0.0, - -4.076372673589612, - 1.2525188863443078e-07, - -3.4976385118903592, - -6.228561382173761e-09, - -10.354849479139993, - 8.739613284305556e-16, - -3.2291605849860345, - 2.031411919312687e-08, + -4.0763718398055095, + 1.2507844306391607e-07, + -3.4976386360758385, + -2.0694057376668314e-09, + -10.354848671306465, + 5.381731804730575e-16, + -3.229160377100287, + 2.0091554743412276e-08, 0.0, 0.0, 0.0, 0.0, - -4.1530344118710865, - 3.5190754220117483e-07, - -3.474662464319089, - -1.5453238814077002e-08, - -3.2291605849860345, - -2.031411919312687e-08, - -10.241340443443116, - 7.437192319973966e-16, + -4.153034412870189, + 3.5211566340702855e-07, + -3.474662549919452, + -1.091823492329023e-08, + -3.229160377100287, + -2.0091554743412276e-08, + -10.24134079774981, + -3.9137862040685976e-16, 0.0, 0.0, 0.0, @@ -521,10 +521,10 @@ 0.0, 0.0, 0.0, - -0.18486085210042416, - 1.502201973223332e-16, - -1.3626282532735416, - 1.3229288550333365e-06, + -0.18486085210037145, + 7.513863972975967e-17, + -1.362628253273903, + 1.3229301066420059e-06, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735416, - -1.3229288550333365e-06, - -0.19053278772112864, - 3.0102904293003377e-16 + -1.362628253273903, + -1.3229301066420059e-06, + -0.1905327877207572, + 1.6507721906622703e-17 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.40337877865021, - 6.799559018838397e-16, - -3.150154656148412, - -2.467108354045408e-07, - -4.07637267358961, - -1.2525188840648881e-07, - -4.153034411871084, - -3.5190754249549067e-07, + -18.40337979312161, + 1.316935988444406e-15, + -3.1501548769046086, + -2.3664368998561365e-07, + -4.076371839805506, + -1.2507844345213305e-07, + -4.153034412870185, + -3.5211566325074864e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148412, - 2.467108354045408e-07, - -15.430702460330421, - 1.5296324611189255e-16, - -3.4976385118903615, - 6.228561645594545e-09, - -3.474662464319089, - 1.5453239033644287e-08, + -3.1501548769046086, + 2.3664368998561365e-07, + -15.43070189938554, + 3.5496135357294525e-16, + -3.4976386360758385, + 2.0694057972757085e-09, + -3.474662549919452, + 1.091823495548155e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 1.2525188840648881e-07, - -3.4976385118903615, - -6.228561645594545e-09, - -10.354849479139986, - 8.29068658476431e-16, - -3.229160584986032, - 2.031411890640573e-08, + -4.076371839805506, + 1.2507844345213305e-07, + -3.4976386360758385, + -2.0694057972757085e-09, + -10.354848671306458, + 1.1874592619565444e-16, + -3.229160377100287, + 2.009155385551899e-08, 0.0, 0.0, 0.0, 0.0, - -4.153034411871084, - 3.5190754249549067e-07, - -3.474662464319089, - -1.5453239033644287e-08, - -3.229160584986032, - -2.031411890640573e-08, - -10.241340443443121, - 4.379281354067775e-16, + -4.153034412870185, + 3.5211566325074864e-07, + -3.474662549919452, + -1.091823495548155e-08, + -3.229160377100287, + -2.009155385551899e-08, + -10.2413407977498, + -7.634473959578194e-16, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.18486085210048503, - 1.0342825205484333e-16, - -1.3626282532735787, - 1.3229288550495246e-06, + -0.18486085210024897, + 6.998477099325421e-17, + -1.3626282532738585, + 1.3229301066642242e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735787, - -1.3229288550495246e-06, - -0.19053278772116444, - 2.5641088943691956e-16 + -1.3626282532738585, + -1.3229301066642242e-06, + -0.1905327877207161, + 1.0730181302154812e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json index 93c7aba92..e3c1b88e9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.86770456117483 + "Etot": -464.86770456117455 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 4.68507312330435 + "Etot": 4.6850738655024635 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -23.761491339250163, - 7.322181436025677e-16, - -3.15015465614842, - -2.4671083524361856e-07, - -4.07637267358961, - -1.2525188844883482e-07, - -4.153034411871092, - -3.5190754210027066e-07, + -23.761493148038493, + 1.4326234960460396e-15, + -3.1501548769046117, + -2.366436895400122e-07, + -4.0763718398055095, + -1.25078442866751e-07, + 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-2.0314119206071553e-08, - -14.961289343874395, - 7.83478397987736e-16, + -4.153034412870185, + 3.521156633246771e-07, + -3.474662549919447, + -1.0918234504713054e-08, + -3.229160377100292, + -2.0091554441395462e-08, + -14.961291923757189, + -2.9970490503734825e-16, 0.0, 0.0, 0.0, @@ -351,10 +351,10 @@ 0.0, 0.0, 0.0, - 0.5550063495353834, - 1.3694637206237456e-16, - -1.5696960967433529, - 1.6193761411466475e-06, + 0.5550063158148634, + 6.820338514893911e-17, + -1.5696961391213384, + 1.6193784212687806e-06, 0.0, 0.0, 0.0, @@ -363,10 +363,10 @@ 0.0, 0.0, 0.0, - -1.5696960967433529, - -1.6193761411466475e-06, - 1.7875302121169354, - 2.701933444500307e-16 + -1.5696961391213384, + -1.6193784212687806e-06, + 1.7875306169364156, + 2.6074832154881362e-17 ] ] }, @@ -378,50 +378,50 @@ ], "complex128", [ - -23.761491339250174, - 7.505104363386838e-16, - -3.15015465614842, - -2.4671083535452784e-07, - -4.07637267358961, - -1.2525188811607025e-07, - -4.153034411871092, - -3.519075422098645e-07, + -23.7614931480385, + 1.3525783697677648e-15, + -3.1501548769046117, + -2.3664368980765327e-07, + -4.0763718398055095, + -1.2507844349685896e-07, + -4.153034412870182, + -3.5211566314767956e-07, 0.0, 0.0, 0.0, 0.0, - -3.15015465614842, - 2.4671083535452784e-07, - -20.333540849115, - 6.512794995566244e-17, - -3.497638511890354, - 6.2285615526099045e-09, - -3.474662464319089, - 1.545323893677161e-08, + -3.1501548769046117, + 2.3664368980765327e-07, + -20.333536628068554, + 3.470721565409871e-16, + -3.497638636075844, + 2.069406029045167e-09, + -3.474662549919447, + 1.0918234438609842e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 1.2525188811607025e-07, - -3.497638511890354, - -6.2285615526099045e-09, - -15.03956805786668, - 6.568257854775551e-16, - -3.229160584986032, - 2.0314119022369168e-08, + -4.0763718398055095, + 1.2507844349685896e-07, + -3.497638636075844, + -2.069406029045167e-09, + -15.039568499076859, + 2.392702220659146e-16, + -3.229160377100292, + 2.009155335404053e-08, 0.0, 0.0, 0.0, 0.0, - -4.153034411871092, - 3.519075422098645e-07, - -3.474662464319089, - -1.545323893677161e-08, - -3.229160584986032, - -2.0314119022369168e-08, - -14.961289343874391, - 4.212821986486599e-16, + -4.153034412870182, + 3.5211566314767956e-07, + -3.474662549919447, + -1.0918234438609842e-08, + -3.229160377100292, + -2.009155335404053e-08, + -14.961291923757177, + -7.617248141684721e-16, 0.0, 0.0, 0.0, @@ -434,10 +434,10 @@ 0.0, 0.0, 0.0, - 0.5550063495353534, - 1.1340071075243796e-16, - -1.5696960967433697, - 1.6193761411505242e-06, + 0.5550063158149325, + 7.511865197825287e-17, + -1.5696961391213111, + 1.61937842129363e-06, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -1.5696960967433697, - -1.6193761411505242e-06, - 1.7875302121169085, - 2.5374387513451114e-16 + -1.5696961391213111, + -1.61937842129363e-06, + 1.7875306169364344, + 1.0662871198431888e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -18.40337877865021, - 7.674529143493087e-16, - -3.150154656148412, - -2.467108354540541e-07, - -4.076372673589612, - -1.2525188863443078e-07, - -4.1530344118710865, - -3.5190754220117483e-07, + -18.403379793121605, + 1.317823530144479e-15, + -3.1501548769046086, + -2.3664368978268096e-07, + -4.0763718398055095, + -1.2507844306391607e-07, + -4.153034412870189, + -3.5211566340702855e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148412, - 2.467108354540541e-07, - -15.430702460330425, - 1.1574416207296533e-16, - -3.4976385118903592, - 6.228561382173761e-09, - -3.474662464319089, - 1.5453238814077002e-08, + -3.1501548769046086, + 2.3664368978268096e-07, + -15.430701899385536, + 4.995062449387203e-16, + -3.4976386360758385, + 2.0694057376668314e-09, + -3.474662549919452, + 1.091823492329023e-08, 0.0, 0.0, 0.0, 0.0, - -4.076372673589612, - 1.2525188863443078e-07, - -3.4976385118903592, - -6.228561382173761e-09, - -10.354849479139993, - 8.739613284305556e-16, - -3.2291605849860345, - 2.031411919312687e-08, + -4.0763718398055095, + 1.2507844306391607e-07, + -3.4976386360758385, + -2.0694057376668314e-09, + -10.354848671306465, + 5.381731804730575e-16, + -3.229160377100287, + 2.0091554743412276e-08, 0.0, 0.0, 0.0, 0.0, - -4.1530344118710865, - 3.5190754220117483e-07, - -3.474662464319089, - -1.5453238814077002e-08, - -3.2291605849860345, - -2.031411919312687e-08, - -10.241340443443116, - 7.437192319973966e-16, + -4.153034412870189, + 3.5211566340702855e-07, + -3.474662549919452, + -1.091823492329023e-08, + -3.229160377100287, + -2.0091554743412276e-08, + -10.24134079774981, + -3.9137862040685976e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.18486085210042416, - 1.502201973223332e-16, - -1.3626282532735416, - 1.3229288550333365e-06, + -0.18486085210037145, + 7.513863972975967e-17, + -1.362628253273903, + 1.3229301066420059e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735416, - -1.3229288550333365e-06, - -0.19053278772112864, - 3.0102904293003377e-16 + -1.362628253273903, + -1.3229301066420059e-06, + -0.1905327877207572, + 1.6507721906622703e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.40337877865021, - 6.799559018838397e-16, - -3.150154656148412, - -2.467108354045408e-07, - -4.07637267358961, - -1.2525188840648881e-07, - -4.153034411871084, - -3.5190754249549067e-07, + -18.40337979312161, + 1.316935988444406e-15, + -3.1501548769046086, + -2.3664368998561365e-07, + -4.076371839805506, + -1.2507844345213305e-07, + -4.153034412870185, + -3.5211566325074864e-07, 0.0, 0.0, 0.0, 0.0, - -3.150154656148412, - 2.467108354045408e-07, - -15.430702460330421, - 1.5296324611189255e-16, - -3.4976385118903615, - 6.228561645594545e-09, - -3.474662464319089, - 1.5453239033644287e-08, + -3.1501548769046086, + 2.3664368998561365e-07, + -15.43070189938554, + 3.5496135357294525e-16, + -3.4976386360758385, + 2.0694057972757085e-09, + -3.474662549919452, + 1.091823495548155e-08, 0.0, 0.0, 0.0, 0.0, - -4.07637267358961, - 1.2525188840648881e-07, - -3.4976385118903615, - -6.228561645594545e-09, - -10.354849479139986, - 8.29068658476431e-16, - -3.229160584986032, - 2.031411890640573e-08, + -4.076371839805506, + 1.2507844345213305e-07, + -3.4976386360758385, + -2.0694057972757085e-09, + -10.354848671306458, + 1.1874592619565444e-16, + -3.229160377100287, + 2.009155385551899e-08, 0.0, 0.0, 0.0, 0.0, - -4.153034411871084, - 3.5190754249549067e-07, - -3.474662464319089, - -1.5453239033644287e-08, - -3.229160584986032, - -2.031411890640573e-08, - -10.241340443443121, - 4.379281354067775e-16, + -4.153034412870185, + 3.5211566325074864e-07, + -3.474662549919452, + -1.091823495548155e-08, + -3.229160377100287, + -2.009155385551899e-08, + -10.2413407977498, + -7.634473959578194e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.18486085210048503, - 1.0342825205484333e-16, - -1.3626282532735787, - 1.3229288550495246e-06, + -0.18486085210024897, + 6.998477099325421e-17, + -1.3626282532738585, + 1.3229301066642242e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.3626282532735787, - -1.3229288550495246e-06, - -0.19053278772116444, - 2.5641088943691956e-16 + -1.3626282532738585, + -1.3229301066642242e-06, + -0.1905327877207161, + 1.0730181302154812e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5523780321151117, - 0.576980829146839, - 0.5081008405467812, - 0.5143086180596136, - 0.45159679814093373, - 0.5602679385785156 + 0.5523781019957448, + 0.576980408688895, + 0.5081009855361246, + 0.5143088523084917, + 0.4515967775587853, + 0.5602680532394403 ], [ - 0.5523780321151117, - 0.576980829146839, - 0.5081008405467812, - 0.5143086180596136, - 0.45159679814093373, - 0.5602679385785156 + 0.5523781019957448, + 0.576980408688895, + 0.5081009855361246, + 0.5143088523084917, + 0.4515967775587853, + 0.5602680532394403 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json index 0a7c694dc..2298017a2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.80383567806348, - -1.5341373581758765e-16, - 13.73759111175854, - -0.531287101713643, + 183.80383567806345, + 2.950264150338223e-18, + 13.737591111758544, + -0.5312871017136408, 8.829602892953602, - -0.7424669612540428, + -0.7424669612540408, 7.449947259238169, - 1.8733499171013435, - 13.73759111175854, - 0.531287101713643, - 162.88895282486857, - 3.1272799993585187e-16, + 1.8733499171013444, + 13.737591111758544, + 0.5312871017136408, + 162.88895282486862, + 7.198644526825267e-16, 4.835064531051025, - 0.07603065139927319, - 3.5098570985633306, - 0.22632926126164365, + 0.07603065139927127, + 3.509857098563333, + 0.226329261261644, 8.829602892953602, - 0.7424669612540428, + 0.7424669612540408, 4.835064531051025, - -0.07603065139927319, - 156.43323707961412, - -4.956443772568216e-16, - 1.9475489782713813, - -0.12048870789663817, + -0.07603065139927127, + 156.43323707961414, + -8.349247545457176e-16, + 1.9475489782713802, + -0.1204887078966377, 7.449947259238169, - -1.8733499171013435, - 3.5098570985633306, - -0.22632926126164365, - 1.9475489782713813, - 0.12048870789663817, + -1.8733499171013444, + 3.509857098563333, + -0.226329261261644, + 1.9475489782713802, + 0.1204887078966377, 157.13342229362527, - -1.8881690562164635e-16 + -4.484401508514102e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.81700734399794, - 3.5993222634126323e-16, - 12.939758307763784, - 1.1023303201625452, + 183.81700734399791, + 4.012359244459985e-16, + 12.939758307763771, + 1.1023303201625463, 9.391842514571673, - 0.2778660865141932, - 7.323693226437617, - 0.9233608476917345, - 12.939758307763784, - -1.1023303201625452, + 0.27786608651419487, + 7.32369322643762, + 0.9233608476917362, + 12.939758307763771, + -1.1023303201625463, 163.7815699023618, - 6.018538866689977e-16, + 3.304295848378811e-16, 5.469278087399218, - 0.770192619697893, - 3.7604889014078156, - -1.4796851950940928, + 0.7701926196978905, + 3.7604889014078187, + -1.4796851950940932, 9.391842514571673, - -0.2778660865141932, + -0.27786608651419487, 5.469278087399218, - -0.770192619697893, - 159.61414676725374, - 2.3602113202705794e-17, - 2.4298787947245337, - -0.059339564333238316, - 7.323693226437617, - -0.9233608476917345, - 3.7604889014078156, - 1.4796851950940928, - 2.4298787947245337, - 0.059339564333238316, + -0.7701926196978905, + 159.6141467672537, + -1.6521479241894055e-16, + 2.42987879472453, + -0.05933956433323759, + 7.32369322643762, + -0.9233608476917362, + 3.7604889014078187, + 1.4796851950940932, + 2.42987879472453, + 0.05933956433323759, 156.5555317668378, - -2.5962324522976375e-16 + -7.080633960811739e-17 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json index fd7be2e3f..3de4a129f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.8677047390492 + "Etot": -464.8677047390486 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.8677047724457, - "delta_E": 1.7787444329567778e-07 + "Etot": -464.86770477244596, + "delta_E": 1.7787386325014297e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.86770478637135, - "delta_E": 3.339670166959675e-08 + "Etot": -464.8677047863719, + "delta_E": 3.3397378389387815e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.8677047884911, - "delta_E": 1.3925636507689737e-08 + "Etot": -464.86770478849, + "delta_E": 1.3926119878968018e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.7515586921663476 + "Etot": -0.7515587259362192 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -18.40328079679671, - 1.4240205359575988e-15, - -3.1501581008668187, - -2.4671042587000313e-07, - -4.076358305334965, - -1.2524410239274404e-07, - -4.15301865637439, - -3.5190643626606503e-07, + -18.403281848579457, + 1.4141229863106964e-15, + -3.1501583212719475, + -2.3664360374281102e-07, + -4.076357473404233, + -1.2507069162704667e-07, + -4.153018659499062, + -3.52114582770908e-07, 0.0, 0.0, 0.0, 0.0, - -3.1501581008668187, - 2.4671042587000313e-07, - -15.430723185756655, - 2.32650900007785e-16, - -3.497644789509059, - 6.22127251149144e-09, - -3.4746677986762835, - 1.5454562721259567e-08, + -3.1501583212719475, + 2.3664360374281102e-07, + -15.43072265262346, + 9.325861914055446e-16, + -3.4976449144194692, + 2.062256216309402e-09, + -3.474667884944107, + 1.091970485249687e-08, 0.0, 0.0, 0.0, 0.0, - -4.076358305334965, - 1.2524410239274404e-07, - -3.497644789509059, - -6.22127251149144e-09, - -10.354785165088755, - -5.598259476943493e-16, - -3.2291457852252927, - 2.030924373304444e-08, + -4.076357473404233, + 1.2507069162704667e-07, + -3.4976449144194692, + -2.062256216309402e-09, + -10.354784396985746, + -7.231581100051486e-16, + -3.229145579930591, + 2.008668437961756e-08, 0.0, 0.0, 0.0, 0.0, - -4.15301865637439, - 3.5190643626606503e-07, - -3.4746677986762835, - -1.5454562721259567e-08, - -3.2291457852252927, - -2.030924373304444e-08, - -10.24127355952763, - 3.524068097630387e-16, + -4.153018659499062, + 3.52114582770908e-07, + -3.474667884944107, + -1.091970485249687e-08, + -3.229145579930591, + -2.008668437961756e-08, + -10.241273953584624, + 9.033350343060445e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.18512396958828886, - -2.4080401188931205e-17, - -1.362652798569363, - 1.323107594668827e-06, + -0.1851239772672175, + 1.1040995339831512e-16, + -1.3626527965686381, + 1.323108847568792e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.362652798569363, - -1.323107594668827e-06, - -0.19065537649482153, - -4.545642808677044e-16 + -1.3626527965686381, + -1.323108847568792e-06, + -0.19065538570085755, + 3.6492196142462956e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -18.403280796796704, - 1.4556552718145615e-16, - -3.1501581008668187, - -2.467104260916575e-07, - -4.076358305334963, - -1.2524410295637347e-07, - -4.1530186563743925, - -3.5190643697084944e-07, + -18.40328184857946, + 1.572450912289359e-15, + -3.150158321271945, + -2.3664360309798072e-07, + -4.076357473404236, + -1.250706925062401e-07, + -4.153018659499062, + -3.521145832947958e-07, 0.0, 0.0, 0.0, 0.0, - -3.1501581008668187, - 2.467104260916575e-07, - -15.430723185756655, - 4.1284671475964073e-16, - -3.497644789509059, - 6.221272252791818e-09, - -3.4746677986762866, - 1.5454562542656413e-08, + -3.150158321271945, + 2.3664360309798072e-07, + -15.43072265262346, + 1.436929427191454e-15, + -3.4976449144194692, + 2.0622553145829262e-09, + -3.474667884944107, + 1.0919704008514411e-08, 0.0, 0.0, 0.0, 0.0, - -4.076358305334963, - 1.2524410295637347e-07, - -3.497644789509059, - -6.221272252791818e-09, - -10.354785165088744, - -4.0985213092155816e-16, - -3.2291457852252927, - 2.030924377935822e-08, + -4.076357473404236, + 1.250706925062401e-07, + -3.4976449144194692, + -2.0622553145829262e-09, + -10.354784396985746, + -3.7950140552034557e-16, + -3.229145579930591, + 2.0086685557391224e-08, 0.0, 0.0, 0.0, 0.0, - -4.1530186563743925, - 3.5190643697084944e-07, - -3.4746677986762866, - -1.5454562542656413e-08, - -3.2291457852252927, - -2.030924377935822e-08, - -10.24127355952763, - 1.3025655266447091e-17, + -4.153018659499062, + 3.521145832947958e-07, + -3.474667884944107, + -1.0919704008514411e-08, + -3.229145579930591, + -2.0086685557391224e-08, + -10.241273953584615, + 8.423134981203956e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.1851239695884355, - -1.0205615368746973e-17, - -1.3626527985693737, - 1.3231075945820432e-06, + -0.18512397726720117, + 7.664514897339781e-17, + -1.3626527965686703, + 1.3231088475015918e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.3626527985693737, - -1.3231075945820432e-06, - -0.19065537649483125, - -3.473820342155302e-16 + -1.3626527965686703, + -1.3231088475015918e-06, + -0.19065538570088772, + 2.576525609730925e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-pw2wan.json index b2164ae05..678e0a8ff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-w2kcp.json index 7c16aa356..c1001071e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json index 07351b9f3..4d3237ca6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.40131541, - 0.51413696, - 0.51067507, - 0.51548965 + 0.40131539, + 0.51413698, + 0.51067509, + 0.51548963 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann_preproc.json index 6dec8c912..c971df58f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-pw2wan.json index 289cc675e..5e5a3d424 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-w2kcp.json index 144f9e2ba..f361048ba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann.json index f96666ab2..207352aea 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann_preproc.json index eeca5237b..0961d9a60 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json index b25dd661b..a91d6cba4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json index 8c0dadbc1..93bc53ae2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json index ef8d0a1b3..fcbbfb1ac 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_12-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.29588924140061673, - 0.03132833352036494, - 0.012454009208657406, - 0.003730996672492348, - 0.0014581183679372419, - 0.0004891995778625198, - 4.424559583279876e-05, - 0.2516318341253291, - 0.0042623642785362586, - 0.003108169543465473, - 0.0016350057934159115, - -0.00046888382179294903, - -0.00042905267106250745, - 0.00011578224115453571, - 0.17193059179215683, - 0.004685146174603208, - 0.004129309262825268, - -0.0003617566693418178, - -0.0007428067985190068, - -0.00036884142307606524, - 5.8913535778057306e-05, - 0.11773858634226235, - -0.0002577983733048923, - 0.0018417937434743836, - -0.0004928463127845446, - -0.0005021235269245118, - -0.00020560371789551178, - 2.5157440721616397e-05, - 0.08596114139952617, - 0.0016419730971097368, - 0.001978621325169677, - -0.0004456690116961093, - -0.0002854603172739628, - -9.927774827128007e-05, - 9.467856520542828e-06, - 0.0651817498780127, - 0.0007705520525323757, - 0.0011927404438143645, - -0.00030141363599988486, - -0.0001542940781138388, - -4.5989000567997075e-05, - 3.3815191667960102e-06, - 0.2139941947383868, - 0.002990227779941888, - 0.001054409928296303, - 0.0007479351091467545, - 0.00020160083514726045, - 0.00046112420644716366, - 0.0005804238737480018, - 0.14621420484950248, - 0.0019031038067747752, - 0.001000749409189958, - -0.00015616675637650972, - 0.0002783278306493556, - 0.00036971598124815083, - 0.00032135064536460684, - 0.1001279272216389, - 0.0010171161414775306, - 0.00045124172012667217, - -0.0002204748005012479, - 0.00018638686318712074, - 0.0001995783759882895, - 0.00014285317973553643, - 0.0731035693338475, - 0.000723827975891464, - 0.00044744579091870595, - -0.00020619477484694774, - 0.00010544762947366661, - 9.27915962964614e-05, - 5.6229603183656377e-05, - 0.05543223942737308, - 0.0004558954140751005, - 0.00026922715534533276, - -0.00014113720341342272, - 5.702378027756267e-05, - 4.150750476883534e-05, - 2.0984143873820455e-05, - 0.09990268065873532, - 0.001365278428917004, - 0.0013973107406398246, - 8.321385146488149e-05, - 0.0004128533704331533, - 0.00030346228276226445, - 0.00017953056906962192, - 0.06841365617342424, - 0.0005140267639198245, - 0.0006297567740700194, - 7.964190316572621e-05, - 0.00027939161966471335, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -438.43168359733426, + "energy": -438.4316837415546, "odd_energy": 0.0, "homo_energy": 2.2145, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.6028 ] ], - "lambda_ii": -28.224876784903337, + "lambda_ii": -28.22487661878192, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -435.089250669839 + "Etot": -435.08925083296276 }, { "iteration": 2, "eff iteration": 2, - "Etot": -438.02328620655976 + "Etot": -438.02328635244953 }, { "iteration": 3, "eff iteration": 3, - "Etot": -438.361421501959, - "delta_E": 2.9340355367208577 + "Etot": -438.36142164687186, + "delta_E": 2.9340355194867995 }, { "iteration": 4, "eff iteration": 4, - "Etot": -438.4176210833866, - "delta_E": 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1.3751337145202182e-15, + -2.3751997117750987, + -4.3684199608734596e-07, + -4.702181635648191, + 1.6754414214195427e-06, + -3.3324292140286182, + 2.9174640086379014e-07, + -2.3751997117750987, + 4.3684199608734596e-07, + -17.14745511455553, + -8.622647573500299e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -35.146119828073154, - 1.0776738582666293e-15, - -3.9831492559034456, - 1.3014493296249738e-07, - -4.623049476309339, - 6.065893312413824e-07, - -4.8455630255154105, - -2.1021286586325275e-06, - -3.9831492559034456, - -1.3014493296249738e-07, - -24.567153648007192, - 8.891148914269565e-17, - -2.9662740956513782, - -8.745397158186392e-08, - -3.118807360358298, - -3.011239252300677e-07, - -4.623049476309339, - -6.065893312413824e-07, - -2.9662740956513782, - 8.745397158186392e-08, - -17.693090522837362, - 8.234990985295339e-16, - -2.177191426131401, - -4.937579388003902e-07, - -4.8455630255154105, - 2.1021286586325275e-06, - -3.118807360358298, - 3.011239252300677e-07, - -2.177191426131401, - 4.937579388003902e-07, - -17.870921741647177, - -2.732422418516109e-16 + -35.14611965643536, + 1.7700005689590474e-15, + -3.9831491341048832, + 2.699197745500571e-07, + -4.623049688880209, + 6.705944858610735e-07, + -4.845562861990039, + -2.041882378879393e-06, + -3.9831491341048832, + -2.699197745500571e-07, + -24.567153305078932, + 3.5447617791559253e-16, + -2.966274417544672, + -8.887362616210602e-08, + -3.118807723915129, + -3.076879960229619e-07, + -4.623049688880209, + -6.705944858610735e-07, + -2.966274417544672, + 8.887362616210602e-08, + -17.693090937989176, + 2.2970866247027034e-15, + -2.1771916834310363, + -4.964189248715468e-07, + -4.845562861990039, + 2.041882378879393e-06, + -3.118807723915129, + 3.076879960229619e-07, + -2.1771916834310363, + 4.964189248715468e-07, + -17.870921790199766, + 5.942179353489802e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json index 2e8b7b91c..9ec11d0e0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.0509042520506, + "energy": -442.05090467926937, "odd_energy": 0.0, "homo_energy": 1.6034, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1271 ] ], - "lambda_ii": -24.27929447447386, + "lambda_ii": -24.27929403021063, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.48742202227726 + "Etot": -439.4874225339749 }, { "iteration": 2, "eff iteration": 2, - "Etot": -441.7532119925545 + "Etot": -441.75321243131606 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.0036622837744, - "delta_E": 2.2657899702771354 + "Etot": -442.00366271269354, + "delta_E": 2.2657898973410484 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.0437904447333, - "delta_E": 0.2504502912198959 + "Etot": -442.0437908728799, + "delta_E": 0.25045028137748937 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.0495290600417, - "delta_E": 0.04012816095892305 + "Etot": -442.0495294885032, + "delta_E": 0.04012816018630206 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.05061455500186, - "delta_E": 0.0057386153085082275 + "Etot": -442.0506149836263, + "delta_E": 0.005738615623472921 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.050803718255, - "delta_E": 0.0010854949601412163 + "Etot": -442.05080414692657, + "delta_E": 0.0010854951229406675 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.0508764288414, - "delta_E": 0.00018916325303354687 + "Etot": -442.05087685758264, + "delta_E": 0.00018916330021058432 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.0508964401859, - "delta_E": 7.271058655979558e-05 + "Etot": -442.05089686897935, + "delta_E": 7.271065626193496e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.0508992122866, - "delta_E": 2.001134432094924e-05 + "Etot": -442.0508996410906, + "delta_E": 2.00113965250474e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.0509015368427, - "delta_E": 2.7721007356081022e-06 + "Etot": -442.0509019656457, + "delta_E": 2.7721114664505275e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.0509016226152, - "delta_E": 2.324556259651209e-06 + "Etot": -442.05090205142255, + "delta_E": 2.324555099560145e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -27.15169170163231, - 1.6262124660855717e-16, - -3.9530430991001185e-05, - -3.3574907588793934e-12, - 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-3.888906577839502, + -1.7602480045874312e-07, + -4.078710237536403, + -1.828946740043257e-07, + -3.7965331215707367, + -1.6017024348284406e-07, + -3.888906577839502, + 1.7602480045874312e-07, + -16.6799600476183, + 1.6507639524673925e-15, + -2.4755248035004174, + -2.9917534570577317e-07, + -3.973216034339349, + 1.6247355396679784e-06, + -4.078710237536403, + 1.828946740043257e-07, + -2.4755248035004174, + 2.9917534570577317e-07, + -16.86864225807019, + -2.6130383698483614e-18 ] ] }, @@ -356,38 +356,38 @@ ], "complex128", [ - -27.673584438405612, - 5.662570179960293e-16, - -4.052029865936655, - -6.386413985754687e-07, - -3.6509990271679493, - 1.689776354131471e-07, - -3.821956443334512, - -1.6195620284467415e-06, - -4.052029865936655, - 6.386413985754687e-07, - -30.183032733108277, - 1.867517229672825e-15, - -4.0162530900847235, - -5.781607888701907e-08, - -4.220910485446369, - 8.931632564031732e-09, - -3.6509990271679493, - -1.689776354131471e-07, - -4.0162530900847235, - 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-2.3307192440137543, + 3.0414320631108074e-07, + -17.551109483298507, + -9.136223394801477e-17 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json index 6d4bb3c4b..32fab12c8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -449.74828625551817, + "energy": -449.7482856650311, "odd_energy": 0.0, "homo_energy": 0.6254, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.6325 ] ], - "lambda_ii": -16.442231161450284, + "lambda_ii": -16.442231848360063, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.7407956076523 + "Etot": -446.7407948592002 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.336382943661 + "Etot": -449.3363823356276 }, { "iteration": 3, "eff iteration": 3, - "Etot": -449.68231249316636, - "delta_E": 2.5955873360089297 + "Etot": -449.6823119016317, + "delta_E": 2.595587476427535 }, { "iteration": 4, "eff iteration": 4, - "Etot": -449.7379442027286, - "delta_E": 0.3459295495051623 + "Etot": -449.7379436113819, + "delta_E": 0.3459295660038597 }, { "iteration": 5, "eff iteration": 5, - "Etot": -449.7457695154867, - "delta_E": 0.05563170956223164 + "Etot": -449.74576892362523, + "delta_E": 0.05563170975045551 }, { "iteration": 6, "eff iteration": 6, - "Etot": -449.74762380243857, - "delta_E": 0.007825312758106415 + "Etot": -449.7476232103942, + "delta_E": 0.007825312243122813 }, { "iteration": 7, "eff iteration": 7, - "Etot": -449.7481352557969, - "delta_E": 0.0018542869519490215 + "Etot": -449.74813466371944, + "delta_E": 0.0018542867690413101 }, { "iteration": 8, "eff iteration": 8, - "Etot": -449.74822928269685, - "delta_E": 0.0005114533583886644 + "Etot": -449.74822869062507, + "delta_E": 0.0005114533251327341 }, { "iteration": 9, "eff iteration": 9, - "Etot": -449.7482681715073, - "delta_E": 9.402689992192962e-05 + "Etot": -449.74826757947085, + "delta_E": 9.402690581905828e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -449.74828133435415, - "delta_E": 3.888881050816241e-05 + "Etot": -449.7482807423291, + "delta_E": 3.888884579426592e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -449.7482851953537, - "delta_E": 1.316284685471731e-05 + "Etot": -449.74828460332924, + "delta_E": 1.3162858165605213e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -449.74828578480503, - "delta_E": 3.860999335077961e-06 + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -449.5291698931238, + "energy": -449.5291699203352, "odd_energy": 0.0, "homo_energy": -14.9552, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.6344 ] ], - "lambda_ii": -16.641010356756407, + "lambda_ii": -16.64100948352141, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.5000163768006 + "Etot": -446.50001645319304 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.1155872526607 + "Etot": -449.1155872871362 }, { "iteration": 3, "eff iteration": 3, - "Etot": -449.46289871447897, - "delta_E": 2.615570875860165 + "Etot": -449.4628987407992, + "delta_E": 2.6155708339430688 }, { "iteration": 4, "eff iteration": 4, - "Etot": -449.51869610939207, - "delta_E": 0.347311461818067 + "Etot": -449.5186961356878, + "delta_E": 0.34731145366300575 }, { "iteration": 5, "eff iteration": 5, - "Etot": -449.5266052933126, - "delta_E": 0.05579739491320636 + "Etot": -449.526605320155, + "delta_E": 0.055797394888457606 }, { "iteration": 6, "eff iteration": 6, - "Etot": -449.5285017500059, - "delta_E": 0.007909183920451106 + "Etot": -449.5285017771057, + "delta_E": 0.007909184467433935 }, { "iteration": 7, "eff iteration": 7, - "Etot": -449.5290174985966, - "delta_E": 0.0018964566932497108 + "Etot": -449.52901752577185, + "delta_E": 0.0018964569506932662 }, { "iteration": 8, "eff iteration": 8, - "Etot": -449.52913620776076, - "delta_E": 0.0005157485908314082 + "Etot": -449.52913623494214, + "delta_E": 0.0005157486659473177 }, { "iteration": 9, "eff iteration": 9, - "Etot": -449.52916263805463, - "delta_E": 0.00011870916415408031 + "Etot": -449.5291626652377, + "delta_E": 0.00011870917053458109 }, { "iteration": 10, "eff iteration": 10, - "Etot": 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1.895019540060435e-07, + -16.732308079547167, + 1.5469878167487953e-15, + -3.21339177561101e-05, + -2.848484378192561e-12, + -4.6612211091486434e-05, + 1.84368549944918e-11, + -4.049021861066733e-05, + 2.410444670736658e-12, + -3.21339177561101e-05, + 2.848484378192561e-12, + -0.00016641009483521412, + -4.867608851615742e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -28.023188229620665, - 1.1588279558682297e-15, - -3.258732714748999, - -6.736736891080048e-08, - -3.643662071405121, - 3.0573209304006296e-07, - -4.821348062622082, - -1.5943602849795346e-06, - -3.258732714748999, - 6.736736891080048e-08, - -24.624738514731167, - 2.082106433247703e-15, - -3.12169570244732, - -1.8620999241111824e-07, - -4.240819772443434, - -4.523268932830165e-07, - -3.643662071405121, - -3.0573209304006296e-07, - -3.12169570244732, - 1.8620999241111824e-07, - -17.65696561231249, - 9.013481043740919e-17, - -3.401881076078379, - -4.234275185404795e-07, - -4.821348062622082, - 1.5943602849795346e-06, - 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"BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json index 3c327a272..d41ac4287 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.2337 ] ], - "lambda_ii": -1.8641017074032111, + "lambda_ii": -1.8641017074468749, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.4902039720355 + "Etot": -464.4902039720362 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.50414739293217 + "Etot": -464.50414739297673 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.50740869834465, - "delta_E": 0.013943420896822767 + "Etot": -464.5074086984097, + "delta_E": 0.01394342094051935 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.5083196973767, - "delta_E": 0.0032613054123495507 + "Etot": -464.50831969744496, + "delta_E": 0.0032613054328443484 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.5085980704389, - "delta_E": 0.0009109990322752334 + "Etot": -464.5085980705074, + "delta_E": 0.0009109990353688139 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.50866600068525, - "delta_E": 0.0002783730620530591 + "Etot": -464.5086660007541, + "delta_E": 0.0002783730625364421 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.50869954028354, - "delta_E": 6.793024637567711e-05 + "Etot": -464.5086995403524, + "delta_E": 6.793024656902488e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.5087160168363, + "Etot": -464.508716016909, "delta_E": 3.3539598400445716e-05 }, { "iteration": 9, "eff 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json index 07d883e5a..b03fb0a72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 184.09199484663597, - -6.136549432703506e-16, - 13.907165633487109, - -0.5144182783681432, + 184.09199484663594, + 1.1801056601352897e-17, + 13.90716563348711, + -0.5144182783681417, 8.9717643678831, - -0.7861160998237244, + -0.7861160998237248, 7.475952878832142, - 1.817140428382899, - 6.1753275030181936, - -1.0980725123983672, - 13.907165633487109, - 0.5144182783681432, - 162.8527102126699, - -7.080633960811739e-17, + 1.8171404283828991, + 6.175327503018186, + -1.0980725123983637, + 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json index 3587f25d6..54cd2fb5e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -461.2494535261933, - "odd_energy": 1.924111298608512, + "energy": -461.24945353979894, + "odd_energy": 1.9241112877239586, "homo_energy": -11.599, "lumo_energy": -1.1708, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.2494535272249 + "Etot": -461.2494535389456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.7135788122311921 + "Etot": 1.7135788122317368 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.06139663927174, - 4.029832095656144e-16, - -3.7858105559739292, - -2.892346871144992e-07, - -4.379190336233455, - 3.7719060482214896e-10, - -4.544737179435595, - -1.8268427527972038e-06, + -26.06139648045664, + 7.108197925471336e-16, + -3.7858103127239917, + -2.4414440250368607e-07, + -4.379190502278309, + 1.9373418652961978e-08, + -4.544737007686567, + -1.8115918239682932e-06, 0.0, 0.0, 0.0, 0.0, - -3.7858105559739292, - 2.892346871144992e-07, - -22.090809024712478, - 1.4665447361387184e-15, - -3.7628746114360547, - -3.5281582950819755e-07, - -3.9276891255506228, - -1.812599696064149e-07, + -3.7858103127239917, + 2.4414440250368607e-07, + -22.090808514105273, + -2.5339415700932952e-17, + -3.762874879570386, + -3.5400724560192696e-07, + -3.9276894157045943, + -1.8744859160752234e-07, 0.0, 0.0, 0.0, 0.0, - -4.379190336233455, - -3.7719060482214896e-10, - -3.7628746114360547, - 3.5281582950819755e-07, - 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1.110409541084967e-15, + -4.21663812899587, + 1.6188002807188953e-06, + -3.612000489604091, + 2.1097853206412238e-07, + -2.841059642961105, + 2.7393509273267435e-07, + -10.38506635327799, + -1.1902410032515543e-16, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.16250550577743433, - 1.402239806610951e-17, - -1.486034663740487, - 7.430628640947617e-06, + -0.16250550577781375, + 8.178060556943867e-17, + -1.4860346637404325, + 7.43062710474942e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.486034663740487, - -7.430628640947617e-06, - 1.0192949118930443, - -1.766507292971743e-17 + -1.4860346637404325, + -7.43062710474942e-06, + 1.0192949118937273, + 1.0201028089741243e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json index 2e3f77cd5..c4109d2b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.3586965984647, + "energy": -462.3586966011858, "odd_energy": 0.0, "homo_energy": 1.4317, "lumo_energy": null, @@ -140,7 +140,7 @@ -5.6319 ] ], - "lambda_ii": 1.431219031975439, + "lambda_ii": 1.4312190322748646, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.08204175766906 + "Etot": -462.0820417576674 }, { "iteration": 2, "eff iteration": 2, - "Etot": -462.29797016917684 + "Etot": -462.2979701697624 }, { "iteration": 3, "eff iteration": 3, - "Etot": -462.34118925811697, - "delta_E": 0.2159284115077344 + "Etot": -462.34118925882825, + "delta_E": 0.2159284120948363 }, { "iteration": 4, "eff iteration": 4, - "Etot": -462.3532850431379, - "delta_E": 0.04321908894003443 + "Etot": -462.3532850438768, + "delta_E": 0.043219089065903396 }, { "iteration": 5, "eff iteration": 5, - "Etot": -462.35711059594644, - "delta_E": 0.012095785020942164 + "Etot": -462.3571105966918, + "delta_E": 0.012095785048591108 }, { "iteration": 6, "eff iteration": 6, - "Etot": -462.35818350572265, - "delta_E": 0.0038255528085618952 + "Etot": -462.358183506471, + "delta_E": 0.003825552815039021 }, { "iteration": 7, "eff iteration": 7, - "Etot": -462.358447889005, - "delta_E": 0.0010729097761868675 + "Etot": -462.3584478897522, + "delta_E": 0.0010729097790871112 }, { "iteration": 8, "eff iteration": 8, - "Etot": -462.35860136730537, - "delta_E": 0.00026438328227340244 + "Etot": -462.35860136805314, + "delta_E": 0.00026438328120998697 }, { "iteration": 9, "eff iteration": 9, - "Etot": -462.3586630067531, - "delta_E": 0.0001534783005409742 + "Etot": -462.3586630075016, + "delta_E": 0.00015347830102434363 }, { "iteration": 10, "eff iteration": 10, - "Etot": -462.35868421472685, - "delta_E": 6.163944751259389e-05 + "Etot": -462.3586842154768, + "delta_E": 6.163944847933544e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -462.35869071638746, - "delta_E": 2.12079739073936e-05 + "Etot": -462.3586907171363, + "delta_E": 2.1207975067484557e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -462.35869378728626, - "delta_E": 6.501660592574564e-06 + "Etot": -462.3586937880348, + "delta_E": 6.501659722506348e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -462.358695759751, - "delta_E": 3.0708988181792824e-06 + "Etot": -462.35869576049777, + "delta_E": 3.0708983348079604e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -18.89047837513855, - 1.015371102707648e-15, - -3.4456233239501066, - -1.5332510642907337e-07, - -4.115592339225701, - -3.6625236721869215e-09, - -4.273108505225302, - -1.6254076275898386e-06, - -0.0396043717767791, - -1.6179001747065604e-06, - -3.4456233239501066, - 1.5332510642907337e-07, - -14.68284420941434, - 7.454520946487941e-16, - -3.34781726103137, - -2.5476044224941086e-07, - -3.462610111905664, - -2.583569119636789e-07, - -0.010134192711127242, - 1.1916300786080248e-06, - -4.115592339225701, - 3.6625236721869215e-09, - -3.34781726103137, - 2.5476044224941086e-07, - -8.592761015349144, - 1.0189817617175966e-15, - -2.9231366639586516, - -2.7713100057341396e-07, - -0.04627960601326543, - 9.58117480559273e-07, - -4.273108505225302, - 1.6254076275898386e-06, - -3.462610111905664, - 2.583569119636789e-07, - -2.9231366639586516, - 2.7713100057341396e-07, - -8.735086979984736, - 8.177084128272284e-16, - -0.062036297885279666, - -4.132568998095766e-07, - -0.0396043717767791, - 1.6179001747065604e-06, - -0.010134192711127242, - -1.1916300786080248e-06, 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2.7935152984078794e-07, + -8.7350869007441, + -3.082637986612479e-17, + -0.0620362932610418, + -4.1358387691850586e-07, + -0.0396043718857199, + 1.618467222315726e-06, + -0.01013418875322208, + -1.190630220312988e-06, + -0.04627961311908566, + -9.57751312056709e-07, + -0.0620362932610418, + 4.1358387691850586e-07, + 1.4312190322748646, + 4.7251944911261183e-17 ] ] }, @@ -391,38 +391,38 @@ ], "complex128", [ - -18.788436852580467, - 1.944871088493006e-15, - -3.486523507886977, - -1.390186260588111e-07, - -4.111764058295378, - -1.6923199048325337e-08, - -4.2733532127929825, - -1.6236382891488104e-06, - -3.486523507886977, - 1.390186260588111e-07, - -14.165336724289253, - 5.692960509470489e-16, - -3.3543398753645763, - -2.567464504590236e-07, - -3.4384030786243254, - -2.7646728124294617e-07, - -4.111764058295378, - 1.6923199048325337e-08, - -3.3543398753645763, - 2.567464504590236e-07, - -8.484719178326014, - 4.374237935665328e-16, - -2.9221884280091563, - -2.6610272392656475e-07, - -4.2733532127929825, - 1.6236382891488104e-06, - -3.4384030786243254, - 2.7646728124294617e-07, - -2.9221884280091563, - 2.6610272392656475e-07, - -8.625677447053606, - 4.659292871131275e-16 + -18.788436724278938, + 2.435307080871262e-16, + -3.4865233208238045, + -7.290285869811271e-08, + -4.111764255133125, + 5.782035996264261e-09, + -4.2733530317683215, + -1.603618406514514e-06, + -3.4865233208238045, + 7.290285869811271e-08, + -14.165336341408779, + 2.6975193701655743e-16, + -3.3543401468208818, + -2.6421008312935034e-07, + -3.4384032799912054, + -2.880854153644714e-07, + -4.111764255133125, + -5.782035996264261e-09, + -3.3543401468208818, + 2.6421008312935034e-07, + -8.484719770013376, + 9.012611531532916e-16, + -2.9221886891829087, + -2.681743527912115e-07, + -4.2733530317683215, + 1.603618406514514e-06, + -3.4384032799912054, + 2.880854153644714e-07, + -2.9221886891829087, + 2.681743527912115e-07, + -8.625677363767819, + 8.681307797688819e-16 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json index 9f7b26706..c103a3989 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 184.09199484663597, - -6.136549432703506e-16, - 13.907165633487109, - -0.5144182783681432, + 184.09199484663594, + 1.1801056601352897e-17, + 13.90716563348711, + -0.5144182783681417, 8.9717643678831, - -0.7861160998237244, + -0.7861160998237248, 7.475952878832142, - 1.817140428382899, - 6.1753275030181936, - -1.0980725123983672, - 13.907165633487109, - 0.5144182783681432, - 162.8527102126699, - -7.080633960811739e-17, + 1.8171404283828991, + 6.175327503018186, + -1.0980725123983637, + 13.90716563348711, + 0.5144182783681417, + 162.85271021266996, + 3.333798489882193e-16, 4.927295718527138, - 0.18095041451062704, - 3.5299619303900975, - 0.2537653880429649, - 2.294954670225669, - -0.25556484232655413, + 0.18095041451062657, + 3.529961930390103, + 0.253765388042966, + 2.294954670225666, + -0.2555648423265566, 8.9717643678831, - 0.7861160998237244, + 0.7861160998237248, 4.927295718527138, - -0.18095041451062704, - 156.28571599147344, - -3.4223064143923395e-16, - 2.0288314366969353, - -0.19494568300039486, - 1.0771359147991955, - -1.1697216965047925, + -0.18095041451062657, + 156.28571599147338, + -6.667596979764386e-16, + 2.0288314366969367, + -0.19494568300039736, + 1.0771359147991975, + -1.1697216965047919, 7.475952878832142, - -1.817140428382899, - 3.5299619303900975, - -0.2537653880429649, - 2.0288314366969353, - 0.19494568300039486, + -1.8171404283828991, + 3.529961930390103, + -0.253765388042966, + 2.0288314366969367, + 0.19494568300039736, 157.23295046510782, - 1.5341373581758765e-16, - 2.5036742592356984, - -0.04847719594717557, - 6.1753275030181936, - 1.0980725123983672, - 2.294954670225669, - 0.25556484232655413, - 1.0771359147991955, - 1.1697216965047925, - 2.5036742592356984, - 0.04847719594717557, + 2.1241901882435215e-16, + 2.503674259235699, + -0.04847719594717576, + 6.175327503018186, + 1.0980725123983637, + 2.294954670225666, + 0.2555648423265566, + 1.0771359147991975, + 1.1697216965047919, + 2.503674259235699, + 0.04847719594717576, 157.8276642239422, - -1.0620950941217607e-16 + -4.720422640541159e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.60966475516602, - 7.788697356892912e-16, + 3.304295848378811e-16, 14.651587546902906, - 0.5188008486965003, + 0.5188008486965006, 9.412187823355968, - -0.9104362461843463, - 7.022307202485757, - 0.4798135399524671, + -0.9104362461843468, + 7.02230720248576, + 0.47981353995246684, 14.651587546902906, - -0.5188008486965003, + -0.5188008486965006, 163.56632515537217, - -2.3602113202705795e-16, + 2.1241901882435215e-16, 4.929003870750145, - 0.4276603080367674, + 0.4276603080367677, 3.9104536074679626, - -0.16639159665977604, + -0.16639159665977685, 9.412187823355968, - 0.9104362461843463, + 0.9104362461843468, 4.929003870750145, - -0.4276603080367674, + -0.4276603080367677, 158.00941975670153, - 5.428486036622332e-16, - 2.9249817368674003, - 1.9196011948642682, - 7.022307202485757, - -0.4798135399524671, + 4.956443772568216e-16, + 2.924981736867405, + 1.919601194864269, + 7.02230720248576, + -0.47981353995246684, 3.9104536074679626, - 0.16639159665977604, - 2.9249817368674003, - -1.9196011948642682, - 156.42522247832417, - -2.950264150338223e-16 + 0.16639159665977685, + 2.924981736867405, + -1.919601194864269, + 156.42522247832423, + -5.369480753615568e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json index 87412ed87..f37a9704b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -461.2494535261933, - "odd_energy": 1.924111298608512, + "energy": -461.24945353979894, + "odd_energy": 1.9241112877239586, "homo_energy": -11.599, "lumo_energy": -1.1708, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.2494535272249 + "Etot": -461.2494535389456 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.7135788122311921 + "Etot": 1.7135788122317368 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.06139663927174, - 4.029832095656144e-16, - -3.7858105559739292, - -2.892346871144992e-07, - -4.379190336233455, - 3.7719060482214896e-10, - -4.544737179435595, - -1.8268427527972038e-06, + -26.06139648045664, + 7.108197925471336e-16, + -3.7858103127239917, + -2.4414440250368607e-07, + -4.379190502278309, + 1.9373418652961978e-08, + -4.544737007686567, + -1.8115918239682932e-06, 0.0, 0.0, 0.0, 0.0, - -3.7858105559739292, - 2.892346871144992e-07, - -22.090809024712478, - 1.4665447361387184e-15, - -3.7628746114360547, - -3.5281582950819755e-07, - -3.9276891255506228, - -1.812599696064149e-07, + -3.7858103127239917, + 2.4414440250368607e-07, + -22.090808514105273, + -2.5339415700932952e-17, 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"BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json index 10cc3a362..f47dd6b56 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.80650727127902 + "Etot": 5.806507371044932 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -26.40856698206167, - 3.7672308555217e-16, - -3.5029577347113476, - -2.195164118758122e-07, - -4.037156134124471, - 2.2197817946845264e-08, - -4.216638306823561, - -1.6370150968199631e-06, + -26.40856223492905, + 6.732097768999064e-16, + -3.502957505406142, + 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8.827887568206872e-17 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -20.51974625103801, - 3.2228826753044143e-16, - -3.502957734711353, - -2.1951641283338225e-07, - -4.037156134124471, - 2.2197818254323326e-08, - -4.216638306823556, - -1.6370150970101993e-06, + -20.519746120121724, + 7.536678145605197e-16, + -3.502957505406142, + -1.7130306390063875e-07, + -4.037156321172113, + 4.431104764673012e-08, + -4.216638128995872, + -1.6188002808913129e-06, 0.0, 0.0, 0.0, 0.0, - -3.502957734711353, - 2.1951641283338225e-07, - -17.35734622715658, - 1.4732819307843516e-15, - -3.4449767305095103, - -2.2836949112497779e-07, - -3.6120001799255084, - -2.0804291011841862e-07, + -3.502957505406142, + 1.7130306390063875e-07, + -17.35734581545807, + 1.571803690663498e-17, + -3.4449770343003627, + -2.2622018181292353e-07, + -3.612000489604091, + -2.1097853132298337e-07, 0.0, 0.0, 0.0, 0.0, - -4.037156134124471, - -2.2197818254323326e-08, - -3.4449767305095103, - 2.2836949112497779e-07, - -10.18469151475061, - 6.629986018750533e-16, - -2.841059365184591, - -2.7119335539350194e-07, + -4.037156321172113, + -4.431104764673012e-08, + -3.4449770343003627, + 2.2622018181292353e-07, + -10.184692090817926, + 1.398875381843805e-15, + -2.841059642961105, + -2.739350927590044e-07, 0.0, 0.0, 0.0, 0.0, - -4.216638306823556, - 1.6370150970101993e-06, - -3.6120001799255084, - 2.0804291011841862e-07, - -2.841059365184591, - 2.7119335539350194e-07, - -10.385066386730662, - 1.209817362715243e-15, + -4.216638128995872, + 1.6188002808913129e-06, + -3.612000489604091, + 2.1097853132298337e-07, + -2.841059642961105, + 2.739350927590044e-07, + -10.385066353277988, + 2.1684389734908847e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.16250550577739326, - -2.918324263639845e-17, - -1.486034663740545, - 7.430628640989468e-06, + -0.16250550577778206, + 1.0748665470552775e-16, + -1.4860346637404225, + 7.430627104737909e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.486034663740545, - -7.430628640989468e-06, - 1.0192949118930519, - -1.1428471295484842e-16 + -1.4860346637404225, + -7.430627104737909e-06, + 1.0192949118937293, + 5.873373769800533e-17 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -20.51974625103801, - 1.0545699532754683e-15, - -3.502957734711353, - -2.1951641235424882e-07, - -4.037156134124473, - 2.219781797781275e-08, - -4.216638306823556, - -1.637015096739108e-06, + -20.519746120121727, + 9.923985248968544e-16, + -3.502957505406142, + -1.7130306315480954e-07, + -4.037156321172111, + 4.431104764781123e-08, + -4.21663812899587, + -1.6188002807188953e-06, 0.0, 0.0, 0.0, 0.0, - -3.502957734711353, - 2.1951641235424882e-07, - -17.35734622715658, - 1.2031033745693886e-15, - -3.4449767305095103, - -2.283694909527419e-07, - -3.6120001799255115, - -2.0804291030421905e-07, + -3.502957505406142, + 1.7130306315480954e-07, + -17.357345815458075, + -4.523814405842004e-16, + -3.4449770343003627, + -2.2622018162913639e-07, + -3.612000489604091, + -2.1097853206412238e-07, 0.0, 0.0, 0.0, 0.0, - -4.037156134124473, - -2.219781797781275e-08, - -3.4449767305095103, - 2.283694909527419e-07, - -10.18469151475061, - 6.489182438313199e-16, - -2.8410593651845883, - -2.7119335507890623e-07, + -4.037156321172111, + -4.431104764781123e-08, + -3.4449770343003627, + 2.2622018162913639e-07, + -10.184692090817926, + 8.59467169909681e-16, + -2.841059642961105, + -2.7393509273267435e-07, 0.0, 0.0, 0.0, 0.0, - -4.216638306823556, - 1.637015096739108e-06, - -3.6120001799255115, - 2.0804291030421905e-07, - -2.8410593651845883, - 2.7119335507890623e-07, - -10.38506638673066, - 1.110409541084967e-15, + -4.21663812899587, + 1.6188002807188953e-06, + -3.612000489604091, + 2.1097853206412238e-07, + -2.841059642961105, + 2.7393509273267435e-07, + -10.38506635327799, + -1.1902410032515543e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.16250550577743433, - 1.402239806610951e-17, - -1.486034663740487, - 7.430628640947617e-06, + -0.16250550577781375, + 8.178060556943867e-17, + -1.4860346637404325, + 7.43062710474942e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.486034663740487, - -7.430628640947617e-06, - 1.0192949118930443, - -1.766507292971743e-17 + -1.4860346637404325, + -7.43062710474942e-06, + 1.0192949118937273, + 1.0201028089741243e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5611532267629803, - 0.5969528523436618, - 0.5423530666831667, - 0.5352730244426261, - 0.41015594558796936, - 0.5283784324270365 + 0.5611527886226062, + 0.5969529663954876, + 0.5423529735899656, + 0.5352728756913707, + 0.4101559371187923, + 0.5283784542526848 ], [ - 0.5611532267629803, - 0.5969528523436618, - 0.5423530666831667, - 0.5352730244426261, - 0.41015594558796936, - 0.5283784324270365 + 0.5611527886226062, + 0.5969529663954876, + 0.5423529735899656, + 0.5352728756913707, + 0.4101559371187923, + 0.5283784542526848 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json index 0f391d0e6..d6b99754b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1330.0819988163962 + "Etot": 1330.0819988163964 } ], "empty": [] @@ -246,37 +246,37 @@ "complex128", [ 183.9213541884379, - -1.2981162261488187e-16, - 13.731568127512274, - -0.511828064784256, + 0.0, + 13.73156812751228, + -0.5118280647842538, 8.84937549662838, - -0.7914247759388033, + -0.7914247759388044, 7.381142619591428, - 1.820242009240722, - 13.731568127512274, - 0.511828064784256, - 162.95343146239813, - 1.9914283014783014e-16, - 4.8728489864226745, - 0.18321358111306632, - 3.491492789135377, - 0.25328954125695163, + 1.8202420092407228, + 13.73156812751228, + 0.5118280647842538, + 162.95343146239819, + 3.4223064143923395e-16, + 4.872848986422678, + 0.18321358111306593, + 3.4914927891353824, + 0.2532895412569531, 8.84937549662838, - 0.7914247759388033, - 4.8728489864226745, - -0.18321358111306632, - 156.44741121022656, - -4.012359244459985e-16, - 1.9996286830831447, - -0.20357487102536637, + 0.7914247759388044, + 4.872848986422678, + -0.18321358111306593, + 156.44741121022653, + -8.142729054933498e-16, + 1.999628683083144, + -0.20357487102536834, 7.381142619591428, - -1.820242009240722, - 3.491492789135377, - -0.25328954125695163, - 1.9996286830831447, - 0.20357487102536637, + -1.8202420092407228, + 3.4914927891353824, + -0.2532895412569531, + 1.999628683083144, + 0.20357487102536834, 157.3938087576635, - -3.1272799993585187e-16 + -3.304295848378811e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.87551264693178, - 1.0030898111149962e-16, - 12.943438771411794, - 1.0907297485453251, - 9.437804175806733, - 0.29937344817235595, - 7.364190768039813, - 0.9513713322067077, - 12.943438771411794, - -1.0907297485453251, + 1.1801056601352897e-16, + 12.943438771411788, + 1.090729748545326, + 9.437804175806729, + 0.2993734481723568, + 7.3641907680398155, + 0.9513713322067087, + 12.943438771411788, + -1.090729748545326, 163.87655322232024, - 6.756104904274533e-16, - 5.43846982890484, + 2.5962324522976375e-16, + 5.438469828904842, 0.6944156532781799, - 3.749881059459614, - -1.4563649406219141, - 9.437804175806733, - -0.29937344817235595, - 5.43846982890484, + 3.749881059459617, + -1.4563649406219121, + 9.437804175806729, + -0.2993734481723568, + 5.438469828904842, -0.6944156532781799, - 159.66204313912309, - 1.6521479241894055e-16, - 2.469879504469029, - -0.1445811070416698, - 7.364190768039813, - -0.9513713322067077, - 3.749881059459614, - 1.4563649406219141, - 2.469879504469029, - 0.1445811070416698, - 156.58609789716976, - -2.4782218862841085e-16 + 159.66204313912306, + 2.7732483013179303e-16, + 2.4698795044690276, + -0.14458110704166804, + 7.3641907680398155, + -0.9513713322067087, + 3.749881059459617, + 1.4563649406219121, + 2.4698795044690276, + 0.14458110704166804, + 156.5860978971698, + -2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json index cb79aaa18..5556dd98a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-dft_init.json @@ -282,27 +282,27 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -463.1735650694741, - "delta_E": 2.156630564007387e-07 + "Etot": -463.1735650694751, + "delta_E": 2.1566315307499496e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.17356508052023, - "delta_E": 2.6732461854414385e-08 + "Etot": -463.1735650805221, + "delta_E": 2.6733428596971225e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.17356508294506, - "delta_E": 1.104638715082331e-08 + "Etot": -463.1735650829458, + "delta_E": 1.1047063870613014e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.7129888806678328 + "Etot": 1.7129889636620093 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -20.519186115978506, - 5.4415260186949e-16, - -3.502950763529135, - -2.195287455675373e-07, - -4.03712603926747, - 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-10.184158287776901, + 8.578516058731932e-16, + -2.8410250367243184, + -2.7396053222793797e-07, 0.0, 0.0, 0.0, 0.0, - -4.216608797911757, - 1.6369830799136395e-06, - -3.6119945731225283, - 2.0802934549981802e-07, - -2.8410247600947125, - 2.712187840114038e-07, - -10.38453244989487, - -6.262259447162054e-16, + -4.216608619955249, + 1.6187682705065388e-06, + -3.6119948819355066, + 2.109636815130397e-07, + -2.8410250367243184, + 2.7396053222793797e-07, + -10.38453239045506, + -2.6912698215103204e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.1627617670910833, - 7.168931203616813e-17, - -1.486056333845892, - 7.431307979589807e-06, + -0.1627617385664983, + 1.8162923815186482e-17, + -1.4860563339524777, + 7.431306372972136e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.486056333845892, - -7.431307979589807e-06, - 1.019256207425026, - -1.1910176106798918e-17 + -1.4860563339524777, + -7.431306372972136e-06, + 1.019256220397449, + 2.4954797791166532e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -20.51918611597851, - 1.6069582628081905e-15, - -3.502950763529137, - -2.1952874554654548e-07, - -4.037126039267464, - 2.217669947008954e-08, - -4.216608797911762, - -1.6369830787670984e-06, + -20.519185960442076, + 1.707826326989287e-15, + -3.5029505352793824, + -1.7131771600422085e-07, + -4.0371262260030685, + 4.4289944762533626e-08, + -4.216608619955247, + -1.6187682708581468e-06, 0.0, 0.0, 0.0, 0.0, - -3.502950763529137, - 2.1952874554654548e-07, - -17.35697342042209, - -1.9620410172119376e-16, - -3.444968608246712, - -2.283678447622515e-07, - -3.6119945731225283, - -2.0802934392850859e-07, + -3.5029505352793824, + 1.7131771600422085e-07, + -17.356972984007523, + 5.882237369718447e-16, + -3.4449689109731367, + -2.2621721750626417e-07, + -3.6119948819355066, + -2.109636822667796e-07, 0.0, 0.0, 0.0, 0.0, - -4.037126039267464, - -2.217669947008954e-08, - -3.444968608246712, - 2.283678447622515e-07, - -10.184157738715781, - 8.06546401555864e-16, - -2.841024760094715, - -2.7121878264443806e-07, + -4.0371262260030685, + -4.4289944762533626e-08, + -3.4449689109731367, + 2.2621721750626417e-07, + -10.1841582877769, + 7.647709880138223e-16, + -2.8410250367243157, + -2.7396053271365297e-07, 0.0, 0.0, 0.0, 0.0, - -4.216608797911762, - 1.6369830787670984e-06, - -3.6119945731225283, - 2.0802934392850859e-07, - -2.841024760094715, - 2.7121878264443806e-07, - -10.384532449894877, - 4.1169152176095546e-17, + -4.216608619955247, + 1.6187682708581468e-06, + -3.6119948819355066, + 2.109636822667796e-07, + -2.8410250367243157, + 2.7396053271365297e-07, + -10.384532390455062, + -4.0065304964966446e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.1627617670910432, - 8.198156350350712e-17, - -1.4860563338459072, - 7.43130797960964e-06, + -0.16276173856636975, + 4.568326655764353e-17, + -1.4860563339523847, + 7.431306372975276e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4860563338459072, - -7.43130797960964e-06, - 1.0192562074250526, - 8.819199761463807e-17 + -1.4860563339523847, + -7.431306372975276e-06, + 1.0192562203975373, + 6.759317350102294e-17 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-pw2wan.json index 184cc3807..5397a68b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-w2kcp.json index e844a4f7f..173c968f8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json index 755ea7168..47a6f3f6f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann.json @@ -151,8 +151,8 @@ ], "spreads": [ 0.34626451, - 0.43242986, - 0.50716574, + 0.43242988, + 0.50716572, 0.50431554 ] }, @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann_preproc.json index bd0a4c776..ce4d00ce2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-pw2wan.json index 9bdf0742f..96fe5945c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-w2kcp.json index e647a818b..338eceafb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann.json index 666fa1cc3..1a97f2f43 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann_preproc.json index c3053b191..3d16918af 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json index bfe4ec7d1..58f6a5310 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json index c0141bba8..d65f01284 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json index 812c855a1..6d8a186fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_13-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.4844962815198365, - 0.01544751809064768, - 0.0031335438442473495, - 0.005573346544628773, - 0.0011623755833581684, - 2.848257950675405e-05, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json index cc8e693e8..eb0e0f5c7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2914151885523 + "Etot": -464.29141518855187 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 3.876478073899051 + "Etot": 3.876478073898779 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -24.941242162173793, - 8.512782747759491e-16, - -3.8461482254572523, - -3.141427275733457e-07, - -3.9634501366609873, - 1.3142846831575631e-08, - -4.119325652882526, - -7.181756944498147e-07, + -24.941239600082614, + 2.0827519948547875e-15, + -3.846147318909199, + -2.693884216335918e-07, + -3.9634506308301622, + 2.7931258532035625e-08, + 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@@ -615,10 +615,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016767, - 3.0596454459966026e-08, - -0.9160072513300765, - -3.1279783045452407e-16 + -1.0919621760015512, + 3.059197039489166e-08, + -0.9160072513301741, + 2.9786190717410083e-16 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json index aa7399665..3f67ebfe9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_1-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": 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-2.979352491758533e-07, + -4.73094643162777, + 8.697406422526156e-07, + -2.9334871291479, + 2.3655936220516801e-07, + -2.802480402729162, + 2.979352491758533e-07, + -17.333714617926503, + -9.32251216497972e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json index 0b785f1c1..696e0f459 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.5925897231909, + "energy": -446.5925899055072, "odd_energy": 0.0, "homo_energy": 1.3276, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.9224 ] ], - "lambda_ii": -20.323271548990352, + "lambda_ii": -20.32327128801427, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.4579019318253 + "Etot": -444.45790218261084 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.3326473024206 + "Etot": -446.3326474992288 }, { "iteration": 3, "eff iteration": 3, - "Etot": -446.5491646181931, - "delta_E": 1.8747453705953252 + "Etot": -446.54916480476766, + "delta_E": 1.8747453166178443 }, { "iteration": 4, "eff iteration": 4, - "Etot": -446.5855001076303, - "delta_E": 0.21651731577243213 + "Etot": -446.58550029186557, + "delta_E": 0.216517305538881 }, { "iteration": 5, "eff iteration": 5, - "Etot": -446.5907991403203, - "delta_E": 0.03633548943729476 + "Etot": -446.59079932385293, + "delta_E": 0.03633548709797291 }, { "iteration": 6, "eff iteration": 6, - "Etot": -446.5919662345098, - "delta_E": 0.005299032689813973 + "Etot": -446.5919664176247, + "delta_E": 0.005299031987379038 }, { "iteration": 7, "eff iteration": 7, - "Etot": -446.59234324259666, - "delta_E": 0.0011670941896004192 + "Etot": -446.59234342528987, + "delta_E": 0.0011670937717742729 }, { "iteration": 8, "eff iteration": 8, - "Etot": -446.5924828072364, - "delta_E": 0.0003770080869300667 + "Etot": -446.5924829895565, + "delta_E": 0.00037700766514028324 }, { "iteration": 9, "eff iteration": 9, - "Etot": -446.59255047138413, - "delta_E": 0.00013956463975005491 + "Etot": -446.5925506534123, + "delta_E": 0.0001395642664907541 }, { "iteration": 10, "eff iteration": 10, - "Etot": -446.5925727260618, - "delta_E": 6.766414768336908e-05 + "Etot": -446.5925729080289, + "delta_E": 6.766385572711721e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -446.5925806486584, - "delta_E": 2.2254677674532932e-05 + "Etot": -446.592580830641, + "delta_E": 2.225461667307763e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -446.59258486788, - "delta_E": 7.922596397248518e-06 + "Etot": -446.5925850498858, + "delta_E": 7.922612155152205e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -446.5925861287851, - "delta_E": 4.219221632500651e-06 + "Etot": -446.59258631085453, + "delta_E": 4.219244930996363e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -446.5925891425974, - "delta_E": 1.260905205468595e-06 + "Etot": -446.5925893246821, + "delta_E": 1.2609687204545764e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -24.988271782660377, - 1.3392445981348327e-15, - -4.284235460829396e-05, - -3.44104501097946e-12, - -3.8364863323368903, - 3.3783113212088035e-08, - -4.000770224805175, - -7.068450876164254e-07, - -4.284235460829396e-05, - 3.44104501097946e-12, - -0.00020323271548990357, - 8.034516741011372e-21, - -3.5967286982825013, - 7.683097132302183e-08, - -3.6540315849784677, - -2.477814954465148e-07, - 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-4.000771030047511, + 6.948024785872006e-07, + -3.654032223848484, + 2.553431666554412e-07, + -3.215213665463345, + 2.721802943767874e-07, + -16.41578756836552, + 5.625229211152887e-16 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -25.51378408377001, - 1.247824347937371e-15, - -4.450964646297515, - -3.089359700656822e-07, - -3.789778879133587, - 5.109340232007705e-08, - -3.9469365392163134, - -7.122733595825985e-07, - -4.450964646297515, - 3.089359700656822e-07, - -25.360378720733426, - 5.0207613970192376e-17, - -3.8114193460032646, - 1.0689771103233626e-07, - -3.8711139662898364, - -3.175745640056453e-07, - -3.789778879133587, - -5.109340232007705e-08, - -3.8114193460032646, - -1.0689771103233626e-07, - -17.09228148983588, - 1.501669866865651e-17, - -3.1574948323799767, - -2.9217576085024806e-07, - -3.9469365392163134, - 7.122733595825985e-07, - -3.8711139662898364, - 3.175745640056453e-07, - -3.1574948323799767, - 2.9217576085024806e-07, - -17.072602679846103, - -6.751816091017657e-16 + -25.513781966229097, + 1.298620022152381e-15, + -4.450963521106675, + -2.9848209651890095e-07, + -3.7897794585067666, + 6.473462004673706e-08, + -3.9469373554784104, + -7.015536745351102e-07, + -4.450963521106675, + 2.9848209651890095e-07, + -25.36037844821316, + 1.1336820083217323e-15, + -3.8114202169917974, + 1.2115949686721248e-07, + -3.8711146645669596, + -3.0718271823065754e-07, + -3.7897794585067666, + -6.473462004673706e-08, + -3.8114202169917974, + -1.2115949686721248e-07, + -17.092282781347457, + 2.7125179493072454e-16, + -3.157496019758505, + -2.940340401186354e-07, + -3.9469373554784104, + 7.015536745351102e-07, + -3.8711146645669596, + 3.0718271823065754e-07, + -3.157496019758505, + 2.940340401186354e-07, + -17.072603732158512, + 3.393377970570194e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json index adc44995b..3556cda08 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.6191931948962, + "energy": -450.61919181255786, "odd_energy": 0.0, "homo_energy": 0.9121, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8414 ] ], - "lambda_ii": -16.322091953844104, + "lambda_ii": -16.322093418518147, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.2415918717114 + "Etot": -447.2415901888027 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.1195058010583 + "Etot": -450.11950438273243 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.52510512007564, - "delta_E": 2.877913929346913 + "Etot": -450.52510372788305, + "delta_E": 2.8779141939297292 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.5980303499523, - "delta_E": 0.4055993190175033 + "Etot": -450.5980289617497, + "delta_E": 0.40559934515049995 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.6118575523526, - "delta_E": 0.07292522987661822 + "Etot": -450.61185616670167, + "delta_E": 0.07292523386675133 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.61656759317594, - "delta_E": 0.013827202400144723 + "Etot": -450.6165662094578, + "delta_E": 0.013827204951958367 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.61836575801544, - "delta_E": 0.00471004082354623 + "Etot": -450.6183643756529, + "delta_E": 0.004710042756161298 }, { "iteration": 8, "eff iteration": 8, - "Etot": -450.6189178746482, - "delta_E": 0.001798164839455274 + "Etot": -450.6189164928092, + "delta_E": 0.0017981661952150188 }, { "iteration": 9, "eff iteration": 9, - "Etot": -450.6191036396378, - "delta_E": 0.0005521166326904139 + "Etot": -450.61910225794793, + "delta_E": 0.00055211715618152 }, { "iteration": 10, "eff iteration": 10, - "Etot": -450.6191502557417, - "delta_E": 0.00018576498947028803 + "Etot": -450.6191488741174, + "delta_E": 0.00018576513863866707 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.6191727202523, - "delta_E": 4.6616103930629364e-05 + "Etot": -450.6191713385382, + "delta_E": 4.66161695724493e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.6191869894075, - "delta_E": 2.2464510693270862e-05 + "Etot": -450.6191856075289, + "delta_E": 2.2464420786213115e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.61919134709734, - "delta_E": 1.4269155134195234e-05 + "Etot": -450.61918996510656, + "delta_E": 1.4268990691286263e-05 }, { "iteration": 14, "eff iteration": 14, - "Etot": -450.6191917514267, - "delta_E": 4.357689812371043e-06 + "Etot": -450.61919036939696, + "delta_E": 4.35757757356023e-06 }, { "iteration": 15, "eff iteration": 15, - "Etot": -450.6191924784536, - "delta_E": 4.043293435320449e-07 + "Etot": -450.6191910964392, + "delta_E": 4.042905771555233e-07 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -24.99225354957264, - 4.587314569521239e-16, - -3.7962187323145336, - -3.2893449641564703e-07, - -4.359946808684387e-05, - 1.0203188532860867e-13, - -3.824937027852648, - -7.237152115579309e-07, - -3.7962187323145336, - 3.2893449641564703e-07, - -20.424810301051977, - -9.231626362047775e-17, - -3.6067144539682664e-05, - 8.780709089784631e-13, - -3.0824016947142345, - -2.309645809241547e-07, - -4.359946808684387e-05, - -1.0203188532860867e-13, - -3.6067144539682664e-05, - -8.780709089784631e-13, - -0.00016322091953844105, - 6.453698047958034e-21, - -3.8702903250604206, - -2.863672916422027e-07, - -3.824937027852648, - 7.237152115579309e-07, - -3.0824016947142345, - 2.309645809241547e-07, - -3.8702903250604206, - 2.863672916422027e-07, - -16.37888613274886, - 2.497295445755501e-16 + -24.992251193765075, + 4.976280828133203e-16, + -3.7962177878808094, + -2.8344495388674976e-07, + -4.359947205749276e-05, + 2.1239607302609444e-13, + -3.824937731618867, + -7.104765944813283e-07, + -3.7962177878808094, + 2.8344495388674976e-07, + -20.424809985906926, + 1.1567770505007815e-16, + -3.606715162479117e-05, + 7.518051086343031e-13, + -3.0824021961120183, + -2.409679054279039e-07, + -4.359947205749276e-05, + -2.1239607302609444e-13, + -3.606715162479117e-05, + -7.518051086343031e-13, + -0.00016322093418518147, + 1.9327530254563913e-21, + -3.8702915857878057, + -2.839573237216353e-07, + -3.824937731618867, + 7.104765944813283e-07, + -3.0824021961120183, + 2.409679054279039e-07, + -3.8702915857878057, + 2.839573237216353e-07, + -16.378886908628974, + -3.1219269733862777e-18 ] ] }, @@ -374,38 +374,38 @@ ], "complex128", [ - -25.699205716745258, - 6.214467562855357e-16, - -3.6461918132590507, - -3.318543745226624e-07, - -4.5277785069474294, - -1.614763456813683e-07, - -3.6179153541069042, - -7.083069116060558e-07, - -3.6461918132590507, - 3.318543745226624e-07, - -21.178719393221087, - 1.637389907090785e-16, - -3.803795174026151, - 6.087161652144067e-08, - -2.9021024885132856, - -2.2291819987072239e-07, - -4.5277785069474294, - 1.614763456813683e-07, - -3.803795174026151, - -6.087161652144067e-08, - -22.231052136300914, - 5.611873656697298e-16, - -3.9899362274893897, - -3.049695096557708e-07, - -3.6179153541069042, - 7.083069116060558e-07, - -2.9021024885132856, - 2.2291819987072239e-07, - -3.9899362274893897, - 3.049695096557708e-07, - -17.269709007185508, - 1.0584234252013849e-15 + -25.699203481373203, + 1.18567881022449e-15, + -3.6461908225713024, + -2.8666213197671745e-07, + -4.527778598728304, + -1.676723808932028e-07, + -3.617915914114864, + -6.950931278917879e-07, + -3.6461908225713024, + 2.8666213197671745e-07, + -21.178719111792027, + -4.5928437262992675e-17, + -3.8037956929434427, + 2.4990760670109415e-08, + -2.9021028234203365, + -2.3284131262910241e-07, + -4.527778598728304, + 1.676723808932028e-07, + -3.8037956929434427, + -2.4990760670109415e-08, + -22.231053870824027, + -4.2387754515737715e-16, + -3.989937290339864, + -2.918042687427086e-07, + -3.617915914114864, + 6.950931278917879e-07, + -2.9021028234203365, + 2.3284131262910241e-07, + -3.989937290339864, + 2.918042687427086e-07, + -17.26970976083715, + 1.3158957362712497e-15 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json index 1122d5e5c..32446fd8a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.6592426130654, + "energy": -450.65924141032224, "odd_energy": 0.0, "homo_energy": -14.4997, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8926 ] ], - "lambda_ii": -16.267533499332416, + "lambda_ii": -16.267534830692092, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.2928485197064 + "Etot": -447.2928472441472 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.1613950274938 + "Etot": -450.1613938429047 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.5650877369068, - "delta_E": 2.8685465077874013 + "Etot": -450.5650865223014, + "delta_E": 2.8685465987575065 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.63799463608564, - "delta_E": 0.40369270941276714 + "Etot": -450.6379934239104, + "delta_E": 0.4036926793965699 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.6518995425627, - "delta_E": 0.0729068991790437 + "Etot": -450.65189833523544, + "delta_E": 0.07290690160914545 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.65662371479374, - "delta_E": 0.013904906476994588 + "Etot": -450.65662251042005, + "delta_E": 0.013904911325015009 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.65841170431906, - "delta_E": 0.00472417223091718 + "Etot": -450.6584105014023, + "delta_E": 0.0047241751846056855 }, { "iteration": 8, "eff iteration": 8, - "Etot": -450.6589713266273, - "delta_E": 0.0017879895255344313 + "Etot": -450.65897012408, + "delta_E": 0.0017879909822221237 }, { "iteration": 9, "eff iteration": 9, - "Etot": -450.659163670493, - "delta_E": 0.0005596223081156749 + "Etot": -450.6591624678914, + "delta_E": 0.0005596226777013709 }, { "iteration": 10, "eff iteration": 10, - "Etot": -450.65921955253356, - "delta_E": 0.0001923438657243579 + "Etot": -450.65921834989297, + "delta_E": 0.00019234381139342859 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.6592356773444, - "delta_E": 5.588204044455559e-05 + "Etot": -450.6592344747171, + "delta_E": 5.5882001388157e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.6592436225577, - "delta_E": 1.612481089809034e-05 + "Etot": -450.6592424199432, + "delta_E": 1.6124824142463533e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.6592460886629, - "delta_E": 7.94521333936458e-06 + "Etot": -450.65924488604867, + "delta_E": 7.94522629371476e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -450.6592497819069, - "delta_E": 2.4661051580272646e-06 + "Etot": -450.65924857928627, + "delta_E": 2.4661053513757663e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -25.027218887513914, - 1.0279116948603884e-15, - -3.795749675871628, - -3.061212990956181e-07, - -3.664644121313733, - 6.142054770753233e-08, - -4.528876050496697e-05, - -7.767416756852307e-12, - -3.795749675871628, - 3.061212990956181e-07, - -20.44564800304619, - -1.6010263798477743e-16, - -3.033960263780606, - 9.663611878004348e-08, - -3.656332474370083e-05, - -2.4351637118165683e-12, - -3.664644121313733, - -6.142054770753233e-08, - -3.033960263780606, - -9.663611878004348e-08, - -16.416136374943992, - 1.9064714891350725e-15, - -3.8705789498221596e-05, - -2.855691213409657e-12, - -4.528876050496697e-05, - 7.767416756852307e-12, - -3.656332474370083e-05, - 2.4351637118165683e-12, - -3.8705789498221596e-05, - 2.855691213409657e-12, - -0.00016267533499332403, - -5.636516739407015e-21 + -25.027216777523158, + 1.6104833661385475e-16, + -3.7957487609047367, + -2.605744189214179e-07, + -3.664644602735362, + 7.757654844321951e-08, + -4.528876712791072e-05, + -7.68416715349382e-12, + -3.7957487609047367, + 2.605744189214179e-07, + -20.445647850142848, + -7.89039252683625e-16, + -3.0339609106005665, + 8.976950049509327e-08, + -3.656333057562446e-05, + -2.591361541320394e-12, + -3.664644602735362, + -7.757654844321951e-08, + -3.0339609106005665, + -8.976950049509327e-08, + -16.416137600098732, + 6.95084052525003e-16, + -3.870580247616125e-05, + -2.914722033327835e-12, + -4.528876712791072e-05, + 7.68416715349382e-12, + -3.656333057562446e-05, + 2.591361541320394e-12, + -3.870580247616125e-05, + 2.914722033327835e-12, + -0.00016267534830692097, + 1.8689917333719776e-20 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -25.7386482298974, - 8.271203535237415e-16, - -3.650324847113432, - -2.8771820217544956e-07, - -3.4762695749010333, - 7.874709846613754e-08, - -4.680456075349704, - -6.579423759525476e-07, - -3.650324847113432, - 2.8771820217544956e-07, - -21.197164977295873, - 7.077729659486372e-16, - -2.867079148149553, - 1.0330758545875166e-07, - -3.849297833525435, - -1.9202355413684426e-07, - -3.4762695749010333, - -7.874709846613754e-08, - -2.867079148149553, - -1.0330758545875166e-07, - -17.308902017565625, - 5.363388991151827e-16, - -4.0284424026460925, - -2.5996252720697056e-07, - -4.680456075349704, - 6.579423759525476e-07, - -3.849297833525435, - 1.9202355413684426e-07, - -4.0284424026460925, - 2.5996252720697056e-07, - -22.18544034602268, - 6.286048585395469e-16 + -25.738646218766224, + 1.5439938800366765e-15, + -3.650323892998242, + -2.424580423463221e-07, + -3.4762699526808523, + 9.481532031610799e-08, + -4.6804564260875186, + -6.661549051077696e-07, + -3.650323892998242, + 2.424580423463221e-07, + -21.197164833992684, + -8.374580276065543e-16, + -2.86707968198797, + 9.636429176186696e-08, + -3.849298277668875, + -2.2989693206954522e-07, + -3.4762699526808523, + -9.481532031610799e-08, + -2.86707968198797, + -9.636429176186696e-08, + -17.308903143274122, + 1.4912773165011113e-15, + -4.028443612403894, + -2.766524239612179e-07, + -4.6804564260875186, + 6.661549051077696e-07, + -3.849298277668875, + 2.2989693206954522e-07, + -4.028443612403894, + 2.766524239612179e-07, + -22.185441776206112, + 2.4258120660825486e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json index 2edc3104c..2fa456caf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.231 ] ], - "lambda_ii": -2.245866646998226, + "lambda_ii": -2.2458666466312978, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.93267722085153 + "Etot": -465.9326772208511 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.94052644287615 + "Etot": -465.94052644297136 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.9426898622247, - "delta_E": 0.007849222024464225 + "Etot": -465.94268986235096, + "delta_E": 0.007849222120171832 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.9432936935161, - "delta_E": 0.0021634193486861084 + "Etot": -465.94329369365005, + "delta_E": 0.002163419379525205 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.9434320123894, - "delta_E": 0.0006038312913319579 + "Etot": -465.9434320125263, + "delta_E": 0.0006038312991625778 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.94349685739445, - "delta_E": 0.00013831887344300316 + "Etot": -465.94349685752775, + "delta_E": 0.00013831887614988277 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.9435229886349, - "delta_E": 6.484500486825143e-05 + "Etot": -465.9435229887699, + "delta_E": 6.484500158132578e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.9435333616509, - "delta_E": 2.6131240694706693e-05 + "Etot": -465.9435333617875, + "delta_E": 2.613124204814623e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.94353485683325, - "delta_E": 1.0373015963943436e-05 + "Etot": -465.94353485697013, + "delta_E": 1.0373017607405987e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.94353531543345, - "delta_E": 1.4951821164061225e-06 + "Etot": -465.94353531557084, + "delta_E": 1.4951826964516818e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.9435354834624, - "delta_E": 4.5860043385895586e-07 + "Etot": -465.9435354835993, + "delta_E": 4.5860072388172193e-07 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -18.974144297435593, - 5.9707212661602e-16, - -3.833012454807009, - -3.1148039771799785e-07, - -3.945331695001926, - 1.1895909443011715e-08, - -4.105818978560642, - -7.14257390883937e-07, - -0.008702317328682499, - 5.545071080287218e-10, - -3.833012454807009, - 3.1148039771799785e-07, - -14.766615987963064, - -1.2887866308243987e-15, - -3.184666445318079, - 8.532107752697059e-08, - -3.2343175494002865, - -2.2374950594952587e-07, - 0.0010428788094977463, - -1.5253460105330773e-09, - -3.945331695001926, - -1.1895909443011715e-08, - -3.184666445318079, - -8.532107752697059e-08, - -10.798984276056467, - 2.6149984299848627e-16, - -3.515837749770229, - -2.826035267062242e-07, - -0.004751154711537952, - 3.879515820144935e-09, - -4.105818978560642, - 7.14257390883937e-07, - -3.2343175494002865, - 2.2374950594952587e-07, - -3.515837749770229, - 2.826035267062242e-07, - -10.757734531322114, - 1.7216892957266546e-15, - -0.0053857462006811786, - -2.2582249244505366e-09, - -0.008702317328682499, - -5.545071080287218e-10, - 0.0010428788094977463, - 1.5253460105330773e-09, - -0.004751154711537952, - -3.879515820144935e-09, - -0.0053857462006811786, - 2.2582249244505366e-09, - -2.245866646998226, - 2.0155469675068288e-17 + -18.97414208749653, + 1.6004627612692489e-15, + -3.8330115439323396, + -2.681498791208498e-07, + -3.9453321821484386, + 2.6119726411118297e-08, + -4.10581969204895, + -7.027669551201449e-07, + -0.008702312310557458, + 5.335926431782829e-10, + -3.8330115439323396, + 2.681498791208498e-07, + -14.766615810221019, + 2.1824379399699238e-18, + -3.1846671400074325, + 7.691338586335782e-08, + -3.23431810802324, + -2.3514508622220686e-07, + 0.001042873636366324, + -1.6257765477740628e-09, + -3.9453321821484386, + -2.6119726411118297e-08, + -3.1846671400074325, + -7.691338586335782e-08, + -10.79898566289139, + 1.2746926521859236e-15, + -3.5158389486408077, + -2.8431723629511647e-07, + -0.004751152266956109, + 3.849989382701723e-09, + -4.10581969204895, + 7.027669551201449e-07, + -3.23431810802324, + 2.3514508622220686e-07, + -3.5158389486408077, + 2.8431723629511647e-07, + -10.75773560856494, + 1.971576727782998e-17, + -0.005385743651681193, + -2.2857904348182393e-09, + -0.008702312310557458, + -5.335926431782829e-10, + 0.001042873636366324, + 1.6257765477740628e-09, + -0.004751152266956109, + -3.849989382701723e-09, + -0.005385743651681193, + 2.2857904348182393e-09, + -2.2458666466312978, + 3.6283643763171085e-17 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -18.90296916799597, - 1.658972199481032e-15, - -3.860538419769314, - -3.128933982855173e-07, - -3.935188620385762, - 1.3128417991903597e-08, - -4.096075398844523, - -7.134149899349564e-07, - -3.860538419769314, - 3.128933982855173e-07, - -14.72217321946499, - 4.3248101169222423e-16, - -3.200983053754047, - 8.635967101833261e-08, - -3.24978726747215, - -2.2582523343277798e-07, - -3.935188620385762, - -1.3128417991903597e-08, - -3.200983053754047, - -8.635967101833261e-08, - -10.763922651215163, - -4.10857640871234e-16, - -3.5091458657439905, - -2.8297940981411035e-07, - -4.096075398844523, - 7.134149899349564e-07, - -3.24978726747215, - 2.2582523343277798e-07, - -3.5091458657439905, - 2.8297940981411035e-07, - -10.72224294815985, - 1.4510063526539882e-15 + -18.902966954263583, + 1.238791938177831e-15, + -3.8605374999332556, + -2.6991217078964784e-07, + -3.9351891004457227, + 2.7252531404701892e-08, + -4.096076103705396, + -7.020182133516591e-07, + -3.8605374999332556, + 2.6991217078964784e-07, + -14.722173037593532, + -4.739105757969112e-16, + -3.200983753239804, + 7.811340294364725e-08, + -3.249787831433259, + -2.3705960619645358e-07, + -3.9351891004457227, + -2.7252531404701892e-08, + -3.200983753239804, + -7.811340294364725e-08, + -10.763924022612624, + 7.323058826288893e-16, + -3.5091470612160385, + -2.846921578596897e-07, + -4.096076103705396, + 7.020182133516591e-07, + -3.249787831433259, + 2.3705960619645358e-07, + -3.5091470612160385, + 2.846921578596897e-07, + -10.722244011519077, + -4.727241547500877e-16 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json index 1b6da3cc9..edf4c7532 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.94321451153627, - 6.844612828784679e-16, - 13.90393307056711, - -0.505425706533328, + 2.7142430183111665e-16, + 13.903933070567112, + -0.5054257065333261, 8.951196751662865, - -0.7865976984678567, - 7.573972699634256, - 1.9072228243476639, - 6.248371841749905, + -0.786597698467858, + 7.573972699634253, + 1.907222824347663, + 6.2483718417499, -1.0684712899685296, - 13.90393307056711, - 0.505425706533328, - 162.75489547951122, - -3.4223064143923395e-16, - 4.9756712677202515, - 0.14974371064209646, - 3.567651589583525, - 0.23587381034626964, - 2.2824455535662524, - -0.35437534166416673, + 13.903933070567112, + 0.5054257065333261, + 162.7548954795113, + -1.1801056601352897e-16, + 4.975671267720253, + 0.14974371064209496, + 3.567651589583528, + 0.23587381034626853, + 2.282445553566251, + -0.35437534166416945, 8.951196751662865, - 0.7865976984678567, - 4.9756712677202515, - -0.14974371064209646, + 0.786597698467858, + 4.975671267720253, + -0.14974371064209496, 156.26561274791294, - 4.720422640541159e-17, - 1.9953432307641412, - -0.19138322785085332, - 1.0131180696052857, - -1.2103975165157148, - 7.573972699634256, - -1.9072228243476639, - 3.567651589583525, - -0.23587381034626964, - 1.9953432307641412, - 0.19138322785085332, + 1.71115320719617e-16, + 1.9953432307641406, + -0.1913832278508571, + 1.0131180696052873, + -1.210397516515713, + 7.573972699634253, + -1.907222824347663, + 3.567651589583528, + -0.23587381034626853, + 1.9953432307641406, + 0.1913832278508571, 157.00355980544123, - 3.776338112432928e-16, - 2.344473049714035, - -0.029546788017263372, - 6.248371841749905, + 9.440845281082317e-17, + 2.344473049714036, + -0.029546788017264677, + 6.2483718417499, 1.0684712899685296, - 2.2824455535662524, - 0.35437534166416673, - 1.0131180696052857, - 1.2103975165157148, - 2.344473049714035, - 0.029546788017263372, - 157.81007185040772, - -2.8322535843246945e-16 + 2.282445553566251, + 0.35437534166416945, + 1.0131180696052873, + 1.210397516515713, + 2.344473049714036, + 0.029546788017264677, + 157.81007185040775, + -5.78251773466292e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55291416062582, - 0.0, + -4.248380376487042e-16, 14.615601049635808, - 0.5332079329575001, - 9.372442766886586, - -0.9278567054665441, - 7.091216170420903, - 0.4709004446556913, + 0.5332079329575004, + 9.372442766886588, + -0.9278567054665451, + 7.091216170420908, + 0.47090044465569175, 14.615601049635808, - -0.5332079329575001, + -0.5332079329575004, 163.58970681146235, - 2.3602113202705795e-16, + -1.0620950941217607e-16, 4.910189682595174, - 0.4720243501990865, + 0.4720243501990876, 3.8377028073994706, - -0.16926408061716833, - 9.372442766886586, - 0.9278567054665441, + -0.1692640806171671, + 9.372442766886588, + 0.9278567054665451, 4.910189682595174, - -0.4720243501990865, + -0.4720243501990876, 158.04856265900958, - 7.080633960811739e-17, - 2.8539481030281033, - 1.9585795674749307, - 7.091216170420903, - -0.4709004446556913, + 2.8322535843246945e-16, + 2.853948103028108, + 1.9585795674749318, + 7.091216170420908, + -0.47090044465569175, 3.8377028073994706, - 0.16926408061716833, - 2.8539481030281033, - -1.9585795674749307, - 156.36124210142987, - 1.357121509155583e-16 + 0.1692640806171671, + 2.853948103028108, + -1.9585795674749318, + 156.36124210142995, + -4.130369810473513e-17 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json index 8715255bc..9c1f510be 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.1873616601195, - "odd_energy": 2.104053526928136, + "energy": -462.18736161930235, + "odd_energy": 2.1040535704663506, "homo_energy": -11.4259, "lumo_energy": -1.7499, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.1873616604846 + "Etot": -462.18736161894236 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.472037549645606 + "Etot": -2.4720375496461506 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -24.168312083469118, - 7.950355162366621e-16, - -4.126554824282824, - -3.3862071985952013e-07, - -4.261758004541137, - 2.1833268349740593e-08, - -4.418576633529229, - -7.623892386358094e-07, + -24.168309345537917, + 2.2351697137792283e-15, + -4.126553826696634, + -2.9297225496239924e-07, + -4.261758354334164, + 3.468452737524721e-08, + -4.418577230050013, + -7.523110505195479e-07, 0.0, 0.0, 0.0, 0.0, - -4.126554824282824, - 3.3862071985952013e-07, - -18.549801618268653, - 3.184566965980114e-16, - -3.464572596355905, - 1.0622179022273109e-07, - -3.514361030522335, - -2.488182028877627e-07, + -4.126553826696634, + 2.9297225496239924e-07, + -18.549801374021996, + 5.0867724657096904e-17, + -3.4645732451975517, + 9.493493928008406e-08, + -3.514361561718894, + -2.6302500292794124e-07, 0.0, 0.0, 0.0, 0.0, - -4.261758004541137, - -2.1833268349740593e-08, - -3.464572596355905, - -1.0622179022273109e-07, - -15.279205767658896, - 9.744594278845777e-16, - -3.825275642247205, - -2.7635435342683396e-07, + -4.261758354334164, + -3.468452737524721e-08, + -3.4645732451975517, + -9.493493928008406e-08, + -15.279207439851085, + -1.3947439496213145e-16, + -3.825276876085014, + -2.8031943657442633e-07, 0.0, 0.0, 0.0, 0.0, - -4.418576633529229, - 7.623892386358094e-07, - -3.514361030522335, - 2.488182028877627e-07, - -3.825275642247205, - 2.7635435342683396e-07, - -15.228901823058907, - 1.1393021735189957e-16, + -4.418577230050013, + 7.523110505195479e-07, + -3.514361561718894, + 2.6302500292794124e-07, + -3.825276876085014, + 2.8031943657442633e-07, + -15.228903089253212, + 8.870910865694337e-16, 0.0, 0.0, 0.0, @@ -353,10 +353,10 @@ 0.0, 0.0, 0.0, - -0.32001152349254847, - 1.5829466018713622e-17, - -1.0919621760016514, - -3.059645449108924e-08, + -0.320011523492872, + 4.29476540894852e-17, + -1.0919621760015512, + -3.0591970409203725e-08, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016514, - 3.059645449108924e-08, - -0.9160072513300844, - -9.655233189092187e-17 + -1.0919621760015512, + 3.0591970409203725e-08, + -0.9160072513301868, + 4.665187063224691e-16 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -24.168312083469118, - 7.709904087350762e-16, - -4.126554824282821, - -3.386207203447726e-07, - -4.261758004541137, - 2.1833268163429955e-08, - -4.418576633529231, - -7.62389238000014e-07, + -24.168309345537917, + 1.873780159767573e-15, + -4.126553826696634, + -2.929722549476066e-07, + -4.2617583543341615, + 3.468452764886777e-08, + -4.4185772300500075, + -7.52311050396996e-07, 0.0, 0.0, 0.0, 0.0, - -4.126554824282821, - 3.386207203447726e-07, - -18.549801618268653, - 9.71074728379628e-16, - -3.4645725963559073, - 1.0622179037582663e-07, - -3.514361030522335, - -2.4881820297176254e-07, + -4.126553826696634, + 2.929722549476066e-07, + -18.549801374021992, + 4.316402149954639e-16, + -3.464573245197554, + 9.493493977408319e-08, + -3.514361561718894, + -2.630250034371024e-07, 0.0, 0.0, 0.0, 0.0, - -4.261758004541137, - -2.1833268163429955e-08, - -3.4645725963559073, - -1.0622179037582663e-07, - -15.27920576765889, - 6.566683594257098e-16, - -3.825275642247205, - -2.763543534232353e-07, + -4.2617583543341615, + -3.468452764886777e-08, + -3.464573245197554, + -9.493493977408319e-08, + -15.279207439851076, + -2.679312171680102e-16, + -3.825276876085014, + -2.8031943636417184e-07, 0.0, 0.0, 0.0, 0.0, - -4.418576633529231, - 7.62389238000014e-07, - -3.514361030522335, - 2.4881820297176254e-07, - -3.825275642247205, - 2.763543534232353e-07, - -15.22890182305891, - -3.4697706841459015e-16, + -4.4185772300500075, + 7.52311050396996e-07, + -3.514361561718894, + 2.630250034371024e-07, + -3.825276876085014, + 2.8031943636417184e-07, + -15.22890308925321, + 1.1724102182440645e-15, 0.0, 0.0, 0.0, @@ -436,10 +436,10 @@ 0.0, 0.0, 0.0, - -0.32001152349272205, - 3.169944282615655e-17, - -1.0919621760016356, - -3.059645446855813e-08, + -0.32001152349276235, + 1.548619980973049e-17, + -1.0919621760015883, + -3.0591970329777995e-08, 0.0, 0.0, 0.0, @@ -448,10 +448,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016356, - 3.059645446855813e-08, - -0.9160072513300835, - -2.176184747714135e-16 + -1.0919621760015883, + 3.0591970329777995e-08, + -0.916007251330177, + 2.1087422223238847e-16 ] ] } @@ -465,50 +465,50 @@ ], "complex128", [ - -18.98596012479102, - 7.613115989182897e-16, - -3.8461482254572554, - -3.1414272748369946e-07, - -3.9634501366609873, - 1.3142847456253999e-08, - -4.119325652882526, - -7.181756952425455e-07, + -18.985957875094474, + 1.9675253422286337e-15, + -3.8461473189091966, + -2.6938842156712884e-07, + -3.9634506308301622, + 2.793125764498639e-08, + -4.119326379279223, + -7.061637168094628e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572554, - 3.1414272748369946e-07, - -14.598513326906069, - 3.911872962088779e-16, - -3.173733206666655, - 8.582720648524037e-08, - -3.226701489468589, - -2.2338430872316286e-07, + -3.8461473189091966, + 2.6938842156712884e-07, + -14.598513148703114, + 1.259977604251297e-17, + -3.1737339050278526, + 7.717618745953937e-08, + -3.226702054359274, + -2.3500093677905004e-07, 0.0, 0.0, 0.0, 0.0, - -3.9634501366609873, - -1.3142847456253999e-08, - -3.173733206666655, - -8.582720648524037e-08, - -10.67474902369445, - 9.758332706784623e-16, - -3.5062090893076983, - -2.8272579977603893e-07, + -3.9634506308301622, + -2.793125764498639e-08, + -3.1737339050278526, + -7.717618745953937e-08, + -10.67475039013163, + -1.0399037380287854e-16, + -3.5062102915631357, + -2.844458093373704e-07, 0.0, 0.0, 0.0, 0.0, - -4.119325652882526, - 7.181756952425455e-07, - -3.226701489468589, - 2.2338430872316286e-07, - -3.5062090893076983, - 2.8272579977603893e-07, - -10.636680832691518, - 7.719128952371926e-17, + -4.119326379279223, + 7.061637168094628e-07, + -3.226702054359274, + 2.3500093677905004e-07, + -3.5062102915631357, + 2.844458093373704e-07, + -10.636681894154618, + 9.132847985774495e-16, 0.0, 0.0, 0.0, @@ -521,10 +521,10 @@ 0.0, 0.0, 0.0, - -0.32001152349254847, - 1.5829466018713622e-17, - -1.0919621760016514, - -3.059645449108924e-08, + -0.320011523492872, + 4.29476540894852e-17, + -1.0919621760015512, + -3.0591970409203725e-08, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016514, - 3.059645449108924e-08, - -0.9160072513300844, - -9.655233189092187e-17 + -1.0919621760015512, + 3.0591970409203725e-08, + -0.9160072513301868, + 4.665187063224691e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.98596012479102, - 8.190516043591596e-16, - -3.8461482254572577, - -3.141427279700586e-07, - -3.963450136660982, - 1.314284729161157e-08, - -4.1193256528825275, - -7.181756945369763e-07, + -18.98595787509448, + 1.7669639669507788e-15, + -3.8461473189091966, + -2.693884214022164e-07, + -3.9634506308301622, + 2.7931257716463106e-08, + -4.11932637927922, + -7.061637168644276e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572577, - 3.141427279700586e-07, - -14.598513326906064, - 8.457158500962004e-16, - -3.173733206666652, - 8.582720665468195e-08, - -3.226701489468589, - -2.2338430885094843e-07, + -3.8461473189091966, + 2.693884214022164e-07, + -14.598513148703118, + 4.2271176742879776e-16, + -3.17373390502785, + 7.717618790037497e-08, + -3.2267020543592766, + -2.3500093717328736e-07, 0.0, 0.0, 0.0, 0.0, - -3.963450136660982, - -1.314284729161157e-08, - -3.173733206666652, - -8.582720665468195e-08, - -10.674749023694446, - 6.720090937595601e-16, - -3.506209089307695, - -2.8272579975391036e-07, + -3.9634506308301622, + -2.7931257716463106e-08, + -3.17373390502785, + -7.717618790037497e-08, + -10.67475039013163, + -1.407823321969936e-16, + -3.506210291563139, + -2.844458089835786e-07, 0.0, 0.0, 0.0, 0.0, - -4.1193256528825275, - 7.181756945369763e-07, - -3.226701489468589, - 2.2338430885094843e-07, - -3.506209089307695, - 2.8272579975391036e-07, - -10.636680832691525, - -4.353563893005995e-16, + -4.11932637927922, + 7.061637168644276e-07, + -3.2267020543592766, + 2.3500093717328736e-07, + -3.506210291563139, + 2.844458089835786e-07, + -10.636681894154618, + 1.2708916481077123e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.32001152349272205, - 3.169944282615655e-17, - -1.0919621760016356, - -3.059645446855813e-08, + -0.32001152349276235, + 1.548619980973049e-17, + -1.0919621760015883, + -3.0591970329777995e-08, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016356, - 3.059645446855813e-08, - -0.9160072513300835, - -2.176184747714135e-16 + -1.0919621760015883, + 3.0591970329777995e-08, + -0.916007251330177, + 2.1087422223238847e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json index d603a7f01..1e993f377 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -464.49998987021695, + "energy": -464.49998987293804, "odd_energy": 0.0, "homo_energy": 0.8616, "lumo_energy": null, @@ -140,7 +140,7 @@ -4.3478 ] ], - "lambda_ii": 0.8591107502559103, + "lambda_ii": 0.8591107504328334, "orbital_data": { "charge": [ [ @@ -249,85 +249,85 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.3428007066098 + "Etot": -464.3428007076855 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.45169714011337, - "delta_E": 0.475707904489027 + "Etot": -464.4516971412723, + "delta_E": 0.4757079055649107 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.4839591100835, - "delta_E": 0.1088964335034453 + "Etot": -464.4839591113295, + "delta_E": 0.10889643358658424 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.49458112966136, - "delta_E": 0.0322619699703384 + "Etot": -464.4945811309313, + "delta_E": 0.0322619700573468 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.4979728785018, - "delta_E": 0.010622019577666607 + "Etot": -464.4979728797729, + "delta_E": 0.010622019601641742 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.4989652567954, - "delta_E": 0.003391748840523231 + "Etot": -464.4989652580563, + "delta_E": 0.003391748841780125 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.4995538042092, - "delta_E": 0.000992378293580052 + "Etot": -464.49955380546857, + "delta_E": 0.0009923782834292533 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.4998239127177, - "delta_E": 0.0005885474138211885 + "Etot": -464.49982391397464, + "delta_E": 0.0005885474121777298 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.4999046086826, - "delta_E": 0.00027010850841521056 + "Etot": -464.4999046099376, + "delta_E": 0.00027010850599835256 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.49995115050405, - "delta_E": 8.06959648621435e-05 + "Etot": -464.4999511517609, + "delta_E": 8.069596292865767e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.4999709343678, - "delta_E": 4.6541821559399504e-05 + "Etot": -464.4999709356256, + "delta_E": 4.654182329953485e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -464.4999838304614, - "delta_E": 1.9783863900208697e-05 + "Etot": -464.4999838317194, + "delta_E": 1.9783864770276916e-05 }, { "iteration": 14, "eff iteration": 14, - "Etot": -464.49998626686727, - "delta_E": 1.289609348434991e-05 + "Etot": -464.4999862681258, + "delta_E": 1.2896093967721232e-05 }, { "iteration": 15, "eff iteration": 15, - "Etot": -464.4999889349546, - "delta_E": 2.4364058599403474e-06 + "Etot": -464.49998893621233, + "delta_E": 2.436406246637351e-06 } ], "empty": [] @@ -342,56 +342,56 @@ ], "complex128", [ - -16.2659203521952, - 5.091821398750786e-16, - -3.694759515366942, - -3.133509117530582e-07, - -3.9799623516140388, - 5.0001707148092e-09, - -4.125725086035573, - -7.107192965071965e-07, - -0.1250600279779384, - -1.9975665347343405e-08, - -3.694759515366942, - 3.133509117530582e-07, - -10.996357525602669, - -6.540057399526727e-16, - -3.041501175733785, - 8.905692025508293e-08, - -3.085961767600158, - -2.0869278063741037e-07, - -0.1487002285447563, - 2.6140403906407175e-08, - -3.9799623516140388, - -5.0001707148092e-09, - -3.041501175733785, - -8.905692025508293e-08, - -8.153158463459878, - 7.961873666890648e-16, - -3.588966658481337, - -2.869624545521471e-07, - -0.08160846717350868, - -9.156980031486924e-09, - -4.125725086035573, - 7.107192965071965e-07, - -3.085961767600158, - 2.0869278063741037e-07, - -3.588966658481337, - 2.869624545521471e-07, - -8.102552768784392, - -2.58824129072252e-16, - -0.08785879185205148, - 9.273790030328728e-09, - -0.1250600279779384, - 1.9975665347343405e-08, - -0.1487002285447563, - -2.6140403906407175e-08, - -0.08160846717350868, - 9.156980031486924e-09, - -0.08785879185205148, - -9.273790030328728e-09, - 0.8591107502559103, - -1.3599975620258336e-16 + -16.26591810942401, + 7.448653821141361e-16, + -3.6947586738150253, + -2.617186653073884e-07, + -3.979962814966975, + 1.931365976553932e-08, + -4.125725775597011, + -6.990152041848962e-07, + -0.12506000186623437, + -2.1473044060626308e-08, + -3.6947586738150253, + 2.617186653073884e-07, + -10.996357355999002, + 3.03600105333563e-16, + -3.04150181127448, + 7.492825478123456e-08, + -3.085962275524219, + -2.2542857014320834e-07, + -0.14870022709293976, + 2.460301913080357e-08, + -3.979962814966975, + -1.931365976553932e-08, + -3.04150181127448, + -7.492825478123456e-08, + -8.153159832920558, + 3.78435257054274e-16, + -3.5889678531481732, + -2.8856680392115875e-07, + -0.08160848909293912, + -1.0266819752154034e-08, + -4.125725775597011, + 6.990152041848962e-07, + -3.085962275524219, + 2.2542857014320834e-07, + -3.5889678531481732, + 2.8856680392115875e-07, + -8.102553811815529, + 2.1349321416110345e-16, + -0.08785881136565882, + 8.219263470256432e-09, + -0.12506000186623437, + 2.1473044060626308e-08, + -0.14870022709293976, + -2.460301913080357e-08, + -0.08160848909293912, + 1.0266819752154034e-08, + -0.08785881136565882, + -8.219263470256432e-09, + 0.8591107504328334, + 3.7570933178043403e-16 ] ] }, @@ -403,38 +403,38 @@ ], "complex128", [ - -16.08037724281218, - 3.463304882875107e-16, - -3.6858670000546456, - -3.2101442753344685e-07, - -3.9472127371819123, - 7.1062360119269436e-09, - -4.093785555067642, - -7.069977075578485e-07, - -3.6858670000546456, - 3.2101442753344685e-07, - -9.999111988543438, - -4.637854347621448e-16, - -3.0840862662308153, - 8.21804245621722e-08, - -3.1125372376109617, - -2.0253312251128735e-07, - -3.9472127371819123, - -7.1062360119269436e-09, - -3.0840862662308153, - -8.21804245621722e-08, - -7.929394750959294, - 4.3031778776619585e-16, - -3.5541729886967515, - -2.833394182809876e-07, - -4.093785555067642, - 7.069977075578485e-07, - -3.1125372376109617, - 2.0253312251128735e-07, - -3.5541729886967515, - 2.833394182809876e-07, - -7.8797007202437195, - 4.9416643159050575e-17 + -16.080375015726972, + 1.001718601842425e-15, + -3.6858661821285046, + -2.6415981072236045e-07, + -3.9472132055616838, + 2.1235073306094478e-08, + -4.093786254549203, + -6.953724574216282e-07, + -3.6858661821285046, + 2.6415981072236045e-07, + -9.999111812887593, + 3.032214212875253e-17, + -3.0840868753048314, + 6.524591673576399e-08, + -3.1125377130323173, + -2.2189982316859806e-07, + -3.9472132055616838, + -2.1235073306094478e-08, + -3.0840868753048314, + -6.524591673576399e-08, + -7.929396113571137, + 4.341019553149846e-16, + -3.554174178353389, + -2.8488757684715656e-07, + -4.093786254549203, + 6.953724574216282e-07, + -3.1125377130323173, + 2.2189982316859806e-07, + -3.554174178353389, + 2.8488757684715656e-07, + -7.879701760238853, + 1.056519175458872e-15 ] ] } @@ -499,5 +499,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json index e2319f6e0..81ad15b72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.94321451153627, - 6.844612828784679e-16, - 13.90393307056711, - -0.505425706533328, + 2.7142430183111665e-16, + 13.903933070567112, + -0.5054257065333261, 8.951196751662865, - -0.7865976984678567, - 7.573972699634256, - 1.9072228243476639, - 6.248371841749905, + -0.786597698467858, + 7.573972699634253, + 1.907222824347663, + 6.2483718417499, -1.0684712899685296, - 13.90393307056711, - 0.505425706533328, - 162.75489547951122, - -3.4223064143923395e-16, - 4.9756712677202515, - 0.14974371064209646, - 3.567651589583525, - 0.23587381034626964, - 2.2824455535662524, - -0.35437534166416673, + 13.903933070567112, + 0.5054257065333261, + 162.7548954795113, + -1.1801056601352897e-16, + 4.975671267720253, + 0.14974371064209496, + 3.567651589583528, + 0.23587381034626853, + 2.282445553566251, + -0.35437534166416945, 8.951196751662865, - 0.7865976984678567, - 4.9756712677202515, - -0.14974371064209646, + 0.786597698467858, + 4.975671267720253, + -0.14974371064209496, 156.26561274791294, - 4.720422640541159e-17, - 1.9953432307641412, - -0.19138322785085332, - 1.0131180696052857, - -1.2103975165157148, - 7.573972699634256, - -1.9072228243476639, - 3.567651589583525, - -0.23587381034626964, - 1.9953432307641412, - 0.19138322785085332, + 1.71115320719617e-16, + 1.9953432307641406, + -0.1913832278508571, + 1.0131180696052873, + -1.210397516515713, + 7.573972699634253, + -1.907222824347663, + 3.567651589583528, + -0.23587381034626853, + 1.9953432307641406, + 0.1913832278508571, 157.00355980544123, - 3.776338112432928e-16, - 2.344473049714035, - -0.029546788017263372, - 6.248371841749905, + 9.440845281082317e-17, + 2.344473049714036, + -0.029546788017264677, + 6.2483718417499, 1.0684712899685296, - 2.2824455535662524, - 0.35437534166416673, - 1.0131180696052857, - 1.2103975165157148, - 2.344473049714035, - 0.029546788017263372, - 157.81007185040772, - -2.8322535843246945e-16 + 2.282445553566251, + 0.35437534166416945, + 1.0131180696052873, + 1.210397516515713, + 2.344473049714036, + 0.029546788017264677, + 157.81007185040775, + -5.78251773466292e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55291416062582, - 0.0, + -4.248380376487042e-16, 14.615601049635808, - 0.5332079329575001, - 9.372442766886586, - -0.9278567054665441, - 7.091216170420903, - 0.4709004446556913, + 0.5332079329575004, + 9.372442766886588, + -0.9278567054665451, + 7.091216170420908, + 0.47090044465569175, 14.615601049635808, - -0.5332079329575001, + -0.5332079329575004, 163.58970681146235, - 2.3602113202705795e-16, + -1.0620950941217607e-16, 4.910189682595174, - 0.4720243501990865, + 0.4720243501990876, 3.8377028073994706, - -0.16926408061716833, - 9.372442766886586, - 0.9278567054665441, + -0.1692640806171671, + 9.372442766886588, + 0.9278567054665451, 4.910189682595174, - -0.4720243501990865, + -0.4720243501990876, 158.04856265900958, - 7.080633960811739e-17, - 2.8539481030281033, - 1.9585795674749307, - 7.091216170420903, - -0.4709004446556913, + 2.8322535843246945e-16, + 2.853948103028108, + 1.9585795674749318, + 7.091216170420908, + -0.47090044465569175, 3.8377028073994706, - 0.16926408061716833, - 2.8539481030281033, - -1.9585795674749307, - 156.36124210142987, - 1.357121509155583e-16 + 0.1692640806171671, + 2.853948103028108, + -1.9585795674749318, + 156.36124210142995, + -4.130369810473513e-17 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json index 79d8cd685..7dc394a3e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.1873616601195, - "odd_energy": 2.104053526928136, + "energy": -462.18736161930235, + "odd_energy": 2.1040535704663506, "homo_energy": -11.4259, "lumo_energy": -1.7499, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.1873616604846 + "Etot": -462.18736161894236 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.472037549645606 + "Etot": -2.4720375496461506 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -24.168312083469118, - 7.950355162366621e-16, - -4.126554824282824, - -3.3862071985952013e-07, - -4.261758004541137, - 2.1833268349740593e-08, - -4.418576633529229, - -7.623892386358094e-07, + -24.168309345537917, + 2.2351697137792283e-15, + -4.126553826696634, + -2.9297225496239924e-07, + -4.261758354334164, + 3.468452737524721e-08, + -4.418577230050013, + -7.523110505195479e-07, 0.0, 0.0, 0.0, 0.0, - -4.126554824282824, - 3.3862071985952013e-07, - -18.549801618268653, - 3.184566965980114e-16, - -3.464572596355905, - 1.0622179022273109e-07, - -3.514361030522335, - -2.488182028877627e-07, + -4.126553826696634, + 2.9297225496239924e-07, + -18.549801374021996, + 5.0867724657096904e-17, + -3.4645732451975517, + 9.493493928008406e-08, + -3.514361561718894, + -2.6302500292794124e-07, 0.0, 0.0, 0.0, 0.0, - -4.261758004541137, - -2.1833268349740593e-08, - -3.464572596355905, - -1.0622179022273109e-07, - -15.279205767658896, - 9.744594278845777e-16, - -3.825275642247205, - -2.7635435342683396e-07, + -4.261758354334164, + -3.468452737524721e-08, + -3.4645732451975517, + -9.493493928008406e-08, + -15.279207439851085, + -1.3947439496213145e-16, + -3.825276876085014, + -2.8031943657442633e-07, 0.0, 0.0, 0.0, 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@@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2914151885523 + "Etot": -464.29141518855187 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 3.434197759907354 + "Etot": 3.434201914274227 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -24.45014909495327, - 8.643079647321005e-16, - -3.8461482254572523, - -3.141427272361594e-07, - -3.9634501366609873, - 1.3142847528405708e-08, - -4.119325652882522, - -7.181756951478314e-07, + -24.450150588422215, + 2.122530794084149e-15, + -3.846147318909202, + -2.693884214203966e-07, + -3.963450630830157, + 2.793125815369423e-08, + -4.119326379279223, + -7.061637165882032e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572523, - 3.141427272361594e-07, - -19.44354746296457, - 2.73244160720773e-16, - -3.17373320666666, - 8.582720642323317e-08, - -3.226701489468589, - -2.2338430861013796e-07, + -3.846147318909202, + 2.693884214203966e-07, + -19.44354798702902, + 1.11544230160415e-17, + -3.1737339050278583, + 7.717618767208529e-08, + 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-3.8461473189091966, + -2.693884214022164e-07, + -3.9634506308301622, + 2.7931257716463106e-08, + -4.11932637927922, + -7.061637168644276e-07, 0.0, 0.0, 0.0, 0.0, - -3.8461482254572577, - 3.141427279700586e-07, - -14.598513326906064, - 8.457158500962004e-16, - -3.173733206666652, - 8.582720665468195e-08, - -3.226701489468589, - -2.2338430885094843e-07, + -3.8461473189091966, + 2.693884214022164e-07, + -14.598513148703118, + 4.2271176742879776e-16, + -3.17373390502785, + 7.717618790037497e-08, + -3.2267020543592766, + -2.3500093717328736e-07, 0.0, 0.0, 0.0, 0.0, - -3.963450136660982, - -1.314284729161157e-08, - -3.173733206666652, - -8.582720665468195e-08, - -10.674749023694446, - 6.720090937595601e-16, - -3.506209089307695, - -2.8272579975391036e-07, + -3.9634506308301622, + -2.7931257716463106e-08, + -3.17373390502785, + -7.717618790037497e-08, + -10.67475039013163, + -1.407823321969936e-16, + -3.506210291563139, + -2.844458089835786e-07, 0.0, 0.0, 0.0, 0.0, - -4.1193256528825275, - 7.181756945369763e-07, - -3.226701489468589, - 2.2338430885094843e-07, - -3.506209089307695, - 2.8272579975391036e-07, - -10.636680832691525, - -4.353563893005995e-16, + -4.11932637927922, + 7.061637168644276e-07, + -3.2267020543592766, + 2.3500093717328736e-07, + -3.506210291563139, + 2.844458089835786e-07, + -10.636681894154618, + 1.2708916481077123e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.32001152349272205, - 3.169944282615655e-17, - -1.0919621760016356, - -3.059645446855813e-08, + -0.32001152349276235, + 1.548619980973049e-17, + -1.0919621760015883, + -3.0591970329777995e-08, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.0919621760016356, - 3.059645446855813e-08, - -0.9160072513300835, - -2.176184747714135e-16 + -1.0919621760015883, + 3.0591970329777995e-08, + -0.916007251330177, + 2.1087422223238847e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5505219335570165, - 0.5950449201116947, - 0.5150434607908574, - 0.5120592711082501, - 0.4558399263653932, - 0.5875617012153063 + 0.5505223395628926, + 0.5950450117546181, + 0.5150433863667695, + 0.5120594610046347, + 0.4558399773124379, + 0.5875621918567946 ], [ - 0.5505219335570165, - 0.5950449201116947, - 0.5150434607908574, - 0.5120592711082501, - 0.4558399263653932, - 0.5875617012153063 + 0.5505223395628926, + 0.5950450117546181, + 0.5150433863667695, + 0.5120594610046347, + 0.4558399773124379, + 0.5875621918567946 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json index 9d07d3efb..9e92401ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.77257385333826, - 5.192464904595275e-16, - 13.728335564592278, - -0.5028354929494382, + 1.593142641182641e-16, + 13.72833556459228, + -0.5028354929494373, 8.828807880408144, - -0.7919063745829371, + -0.7919063745829352, 7.4791624403935435, - 1.9103244052054846, - 13.728335564592278, - 0.5028354929494382, - 162.85561672923936, - 3.333798489882193e-16, - 4.921224535615791, - 0.1520068772445375, - 3.5291824483288012, - 0.2353979635602562, + 1.9103244052054855, + 13.72833556459228, + 0.5028354929494373, + 162.85561672923942, + 3.304295848378811e-16, + 4.921224535615794, + 0.15200687724453743, + 3.529182448328807, + 0.23539796356025314, 8.828807880408144, - 0.7919063745829371, - 4.921224535615791, - -0.1520068772445375, - 156.42730796666615, - 1.1801056601352897e-16, - 1.9661404771503483, - -0.20001241587582236, + 0.7919063745829352, + 4.921224535615794, + -0.15200687724453743, + 156.42730796666612, + -3.95335396145322e-16, + 1.9661404771503477, + -0.2000124158758253, 7.4791624403935435, - -1.9103244052054846, - 3.5291824483288012, - -0.2353979635602562, - 1.9661404771503483, - 0.20001241587582236, - 157.16441809799684, - 2.7142430183111665e-16 + -1.9103244052054855, + 3.529182448328807, + -0.23539796356025314, + 1.9661404771503477, + 0.2000124158758253, + 157.16441809799682, + 4.720422640541159e-17 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.824233753792, - 2.950264150338223e-16, - 12.923348494249286, - 1.080382979647722, - 9.42050490941351, - 0.31652288237854537, - 7.338454198440803, - 0.9361911212521531, - 12.923348494249286, - -1.080382979647722, + 183.82423375379196, + -4.720422640541159e-17, + 12.923348494249282, + 1.0803829796477213, + 9.420504909413506, + 0.3165228823785473, + 7.338454198440809, + 0.9361911212521548, + 12.923348494249282, + -1.0803829796477213, 163.84598882397452, - -9.440845281082318e-16, + -6.136549432703506e-16, 5.4116098917486575, - 0.6962560762723378, - 3.7180503491226817, - -1.4686938560293619, - 9.42050490941351, - -0.31652288237854537, + 0.6962560762723368, + 3.718050349122687, + -1.4686938560293623, + 9.420504909413506, + -0.3165228823785473, 5.4116098917486575, - -0.6962560762723378, - 159.69228884544304, - -1.8881690562164635e-16, - 2.4550609450914926, - -0.08926453885316167, - 7.338454198440803, - -0.9361911212521531, - 3.7180503491226817, - 1.4686938560293619, - 2.4550609450914926, - 0.08926453885316167, + -0.6962560762723368, + 159.69228884544293, + -4.130369810473513e-16, + 2.455060945091493, + -0.08926453885316078, + 7.338454198440809, + -0.9361911212521548, + 3.718050349122687, + 1.4686938560293623, + 2.455060945091493, + 0.08926453885316078, 156.6259475917665, - 1.6521479241894055e-16 + 2.3602113202705795e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json index 1ac74298a..782c3586e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2914151885523 + "Etot": -464.29141518855187 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.2914153672003 + "Etot": -464.2914153672 }, { "iteration": 3, "eff iteration": 3, "Etot": -464.2914154041514, - "delta_E": 1.7864793401536017e-07 + "delta_E": 1.7864803068961373e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -464.29141541920694, - "delta_E": 3.6951317376631105e-08 + "delta_E": 3.695151072514362e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.2914154217907, - "delta_E": 1.5055565208057503e-08 + "Etot": -464.2914154217904, + "delta_E": 1.5055371859546076e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.4730463292813174 + "Etot": -2.4730463324391985 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -18.98644337467133, - 1.1451992467297439e-15, - -3.846148892752177, - -3.14145849452473e-07, - -3.963490875069399, - 1.3154040659954664e-08, - -4.119363725018886, - -7.181999231244829e-07, + -18.986441127503657, + 1.4524881810760867e-15, + -3.846147986608052, + -2.693896742856715e-07, + -3.9634913691460856, + 2.794223034177284e-08, + -4.119364451394794, + -7.061881136274619e-07, 0.0, 0.0, 0.0, 0.0, - -3.846148892752177, - 3.14145849452473e-07, - -14.59877230077675, - 4.919575430801648e-16, - -3.173735997017822, - 8.585447324986265e-08, - -3.2266997010908782, - -2.2339878824089037e-07, + -3.846147986608052, + 2.693896742856715e-07, + -14.59877212722919, + -1.4839470562320104e-18, + -3.173736695346214, + 7.720187392814288e-08, + -3.226700265996802, + -2.3501690983694646e-07, 0.0, 0.0, 0.0, 0.0, - -3.963490875069399, - -1.3154040659954664e-08, - -3.173735997017822, - -8.585447324986265e-08, - -10.675289298825579, - 4.749198700266793e-16, - -3.506246955373834, - -2.82716645211633e-07, + -3.9634913691460856, + -2.794223034177284e-08, + -3.173736695346214, + -7.720187392814288e-08, + -10.675290666449943, + 6.431846402662005e-16, + -3.5062481570625113, + -2.844366265617029e-07, 0.0, 0.0, 0.0, 0.0, - -4.119363725018886, - 7.181999231244829e-07, - -3.2266997010908782, - 2.2339878824089037e-07, - -3.506246955373834, - 2.82716645211633e-07, - -10.637216894962666, - -2.119289767797519e-15, + -4.119364451394794, + 7.061881136274619e-07, + -3.226700265996802, + 2.3501690983694646e-07, + -3.5062481570625113, + 2.844366265617029e-07, + -10.637217957609108, + 1.0697871146861515e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.3203788146946152, - 5.819264437850235e-17, - -1.0919624299686934, - -3.05963589945198e-08, + -0.3203788133450296, + -1.800596763306271e-17, + -1.0919624291320806, + -3.059187483672002e-08, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.0919624299686934, - 3.05963589945198e-08, - -0.9161443499460532, - 6.04719700881065e-17 + -1.0919624291320806, + 3.059187483672002e-08, + -0.9161443528744684, + 1.100605672768888e-16 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -18.98644337467133, - 1.2225046611375593e-15, - -3.846148892752177, - -3.141458489417137e-07, - -3.963490875069399, - 1.315403995343369e-08, - -4.1193637250188875, - -7.18199922629701e-07, + -18.98644112750366, + 9.00549652224091e-16, + -3.8461479866080546, + -2.6938967539489924e-07, + -3.9634913691460856, + 2.7942230692299086e-08, + -4.119364451394794, + -7.061881145122068e-07, 0.0, 0.0, 0.0, 0.0, - -3.846148892752177, - 3.141458489417137e-07, - -14.598772300776744, - 2.533522007381486e-16, - -3.173735997017819, - 8.585447226109759e-08, - -3.2266997010908782, - -2.2339878788258183e-07, + -3.8461479866080546, + 2.6938967539489924e-07, + -14.598772127229186, + -1.558234725319423e-16, + -3.173736695346214, + 7.720187506707982e-08, + -3.2267002659967994, + -2.350169101373548e-07, 0.0, 0.0, 0.0, 0.0, - -3.963490875069399, - -1.315403995343369e-08, - -3.173735997017819, - -8.585447226109759e-08, - -10.675289298825572, - -9.932852337739483e-16, - -3.506246955373837, - -2.827166448548651e-07, + -3.9634913691460856, + -2.7942230692299086e-08, + -3.173736695346214, + -7.720187506707982e-08, + -10.675290666449934, + 8.068694243282448e-16, + -3.5062481570625113, + -2.8443662716562614e-07, 0.0, 0.0, 0.0, 0.0, - -4.1193637250188875, - 7.18199922629701e-07, - -3.2266997010908782, - 2.2339878788258183e-07, - -3.506246955373837, - 2.827166448548651e-07, - -10.637216894962666, - -1.7542020745999787e-15, + -4.119364451394794, + 7.061881145122068e-07, + -3.2267002659967994, + 2.350169101373548e-07, + -3.5062481570625113, + 2.8443662716562614e-07, + -10.637217957609112, + -1.626241164715269e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.32037881469451673, - 6.851381569414252e-17, - -1.0919624299686763, - -3.059635892475098e-08, + -0.320378813345231, + -3.01588159762724e-17, + -1.0919624291320125, + -3.059187488073934e-08, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.0919624299686763, - 3.059635892475098e-08, - -0.9161443499460654, - 2.3911170715429552e-17 + -1.0919624291320125, + 3.059187488073934e-08, + -0.9161443528744937, + 3.0049039215934487e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-pw2wan.json index b6a29dd86..4653e9d85 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-w2kcp.json index 54d6a70d3..473900ff6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json index eb97c618e..4b9f4bcb5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.38494285, - 0.55765993, - 0.50208711, - 0.50389072 + 0.3849429, + 0.55765994, + 0.50208707, + 0.50389069 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann_preproc.json index ffb687e10..b7338eaf4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-pw2wan.json index d91cff84d..b09b11711 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-w2kcp.json index cc0ea4f46..abc2b57aa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann.json index 28db1d4c5..8977a129f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann_preproc.json index 4cf2c8719..4759f7ac4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json index ee6a399da..b32653c64 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json index e7f83c220..486c8d8ba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json index 4078a7998..0fd986f18 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_14-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.3571809738404062, - 0.021903223441709023, - 0.00394602999971586, - 0.0071310271064082345, - 0.0009044653056738648, - 6.414415045202345e-05, - 0.00028279239543318785, - 0.2740175882696281, - 0.002324088735714638, - 0.0010652240457356761, - 0.001617086295897288, - -0.0006105815165381478, - -0.0001704440931011898, - 0.00039542737076352693, - 0.19578566924053922, - 0.003927153122908594, - 0.002000188157478912, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -439.8969343122222, + "energy": -439.8969345163075, "odd_energy": 0.0, "homo_energy": 2.2842, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.9323 ] ], - "lambda_ii": -27.038670211271384, + "lambda_ii": -27.038669991255645, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -436.5118362638736 + "Etot": -436.51183651118555 }, { "iteration": 2, "eff iteration": 2, - "Etot": -439.45570743264153 + "Etot": -439.45570764684953 }, { "iteration": 3, "eff iteration": 3, - "Etot": -439.8109741427149, - "delta_E": 2.9438711687679686 + "Etot": -439.8109743504166, + "delta_E": 2.943871135664232 }, { "iteration": 4, "eff iteration": 4, - "Etot": -439.876247742373, - "delta_E": 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+ -17.433078174868026, + 6.169078147757087e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json index 3d0462e79..73a45c7c4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.10910360145186, + "energy": -445.109103585125, "odd_energy": 0.0, "homo_energy": 1.4052, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.2926 ] ], - "lambda_ii": -21.41338590364514, + "lambda_ii": -21.413385945705095, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.8703641273731 + "Etot": -442.87036409891414 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.84250963335813 + "Etot": -444.842509616133 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.06604902067636, - "delta_E": 1.9721455059848159 + "Etot": -445.0660490053612, + "delta_E": 1.9721455172188451 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.1026112919522, - "delta_E": 0.22353938731824016 + "Etot": -445.10261127697424, + "delta_E": 0.22353938922823444 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.10775290879747, - "delta_E": 0.0365622712760402 + "Etot": -445.1077528938484, + "delta_E": 0.03656227161314298 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.10875577390306, - "delta_E": 0.005141616845195944 + "Etot": -445.1087557589521, + "delta_E": 0.005141616874101508 }, { "iteration": 7, 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-3.9263882593649284, + -3.243789594396793e-07, + -3.738765179860217, + -1.636178311821005e-07, + -3.864564256126627, + -1.944954439717177e-08, + -17.103759044552568, + -9.25697777490136e-16, + -2.8046364929425622, + -2.225746842438066e-07, + -3.963313759153176, + 6.192270233357855e-07, + -3.9263882593649284, + 3.243789594396793e-07, + -2.8046364929425622, + 2.225746842438066e-07, + -17.09938049197079, + 4.453220616163479e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json index 91b417d97..17d1a5357 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.1812278273963, + "energy": -450.1812278927036, "odd_energy": 0.0, "homo_energy": 0.7828, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.0905 ] ], - "lambda_ii": -16.327617948259686, + "lambda_ii": -16.32761786794956, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.9299293954074 + "Etot": -446.92992947300576 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.71446630798647 + "Etot": -449.7144663764964 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.0991026077272, - "delta_E": 2.7845369125790898 + "Etot": -450.0991026736375, + "delta_E": 2.784536903490487 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.16483296867335, - "delta_E": 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-450.1812055942448, - "delta_E": 0.00014291487592978908 + "Etot": -450.18120565924755, + "delta_E": 0.0001429148942978977 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.1812148268297, - "delta_E": 5.2062426198243775e-05 + "Etot": -450.1812148918361, + "delta_E": 5.206243499559982e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.1812216449139, - "delta_E": 9.232584862461657e-06 + "Etot": -450.1812217099218, + "delta_E": 9.232588632757533e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.1812231951088, - "delta_E": 6.818084132092728e-06 + "Etot": -450.1812232601149, + "delta_E": 6.818085485532267e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -450.181226594701, - "delta_E": 1.550194891622631e-06 + "Etot": -450.18122665970515, + "delta_E": 1.5501931514860347e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -26.168511848521856, - 7.793922758370735e-16, - -3.6845133258342253, - -7.07033416053921e-08, - -4.400492127911671e-05, - 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-2.748526910941024e-13, + -3.1448187717928917, + -2.720135314569972e-07, + -4.4004919709375594e-05, + -1.1627155807855124e-12, + -3.6781199561282795e-05, + 2.748526910941024e-13, + -0.00016327617867949572, + 3.9435708408220334e-21, + -3.580484223791095, + -1.9811219248594995e-07, + -3.919598844425438, + 6.3076095596471e-07, + -3.1448187717928917, + 2.720135314569972e-07, + -3.580484223791095, + 1.9811219248594995e-07, + -16.474838708887056, + 3.8990761868349414e-16 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -26.877212675150755, - 7.456636879573976e-16, - -3.549914417538287, - -8.09052154532762e-08, - -4.569098534794918, - -5.978265347811992e-08, - -3.735792473978386, - -6.192344997744442e-07, - -3.549914417538287, - 8.09052154532762e-08, - -22.117143794191378, - -7.980127908620094e-16, - -3.8865831278555634, - -9.901476682222537e-08, - -2.9786936729546705, - -2.6023879129899036e-07, - -4.569098534794918, - 5.978265347811992e-08, - -3.8865831278555634, - 9.901476682222537e-08, - 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1.8794511047913915e-07, + -17.380172991536664, + 1.306269214232335e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json index 9a2cd1eb2..ca700a689 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.2227211659487, + "energy": -450.2227209101618, "odd_energy": 0.0, "homo_energy": -14.6653, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1565 ] ], - "lambda_ii": -16.271738709923657, + "lambda_ii": -16.27173896622771, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.98973427703504 + "Etot": -446.98973398381514 }, { "iteration": 2, "eff iteration": 2, - "Etot": -449.7580204962358 + "Etot": -449.7580202320236 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.14015203192537, - "delta_E": 2.7682862192007764 + "Etot": -450.1401517713783, + "delta_E": 2.768286248208384 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.2060442938595, - "delta_E": 0.38213153568958985 + "Etot": -450.20604403509293, + "delta_E": 0.38213153935460953 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.21740275345104, - "delta_E": 0.06589226193405608 + "Etot": -450.2174024956642, + "delta_E": 0.06589226371479624 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.2209587795143, - "delta_E": 0.011358459591489694 + "Etot": -450.2209585222055, + "delta_E": 0.01135846057128319 }, { 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"delta_E": 1.140391271688541e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.2227275575279, - "delta_E": 6.773506666056961e-06 + "Etot": -450.22272730036013, + "delta_E": 6.773499802184841e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -26.21574675906633, - 1.7437336473093922e-15, - -3.6858711456719973, - -4.4993504131307914e-08, - -3.696898726616918, - 1.7185584427438755e-07, - -4.6214940079785137e-05, - -6.614426967749957e-12, - -3.6858711456719973, - 4.4993504131307914e-08, - -21.41363258479738, - -2.5145491744731487e-16, - -3.1006547417423134, - 2.1740953530610947e-09, - -3.723504594679276e-05, - -2.789600151159721e-12, - -3.696898726616918, - -1.7185584427438755e-07, - -3.1006547417423134, - -2.1740953530610947e-09, - -16.510796221355207, - 2.959030850177044e-16, - -3.599840716859858e-05, - -1.9371506705931247e-12, - -4.6214940079785137e-05, - 6.614426967749957e-12, - -3.723504594679276e-05, - 2.789600151159721e-12, - -3.599840716859858e-05, - 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-3.3455363068926774e-08, - -3.530838712301732, - 1.889751955472806e-07, - -4.791011943279353, - -5.158172421527424e-07, - -3.5584420531868326, - 3.3455363068926774e-08, - -22.147620152734905, - 2.9577363731622283e-16, - -2.9509852734467, - 1.1307542230564022e-08, - -3.934056049957154, - -2.50923104556923e-07, - -3.530838712301732, - -1.889751955472806e-07, - -2.9509852734467, - -1.1307542230564022e-08, - -17.416937461803748, - 7.621539430901811e-16, - -3.7740691185533235, - -1.902381249364813e-07, - -4.791011943279353, - 5.158172421527424e-07, - -3.934056049957154, - 2.50923104556923e-07, - -3.7740691185533235, - 1.902381249364813e-07, - -22.12151057472219, - 1.0144464778762602e-15 + -26.932748699521255, + 1.7465287925526255e-15, + -3.558441886867701, + -3.4322868817899137e-08, + -3.5308385186299533, + 1.8863823695466466e-07, + -4.79101232958045, + -5.156943208694717e-07, + -3.558441886867701, + 3.4322868817899137e-08, + -22.147620149360893, + -6.826573207787911e-16, + -2.9509853058589957, + 1.1374305197869429e-08, + -3.934055966364646, + -2.502895586490171e-07, + -3.5308385186299533, + -1.8863823695466466e-07, + -2.9509853058589957, + -1.1374305197869429e-08, + -17.416937386466245, + 2.937032618980385e-16, + -3.774069156579562, + -1.8993601808339256e-07, + -4.79101232958045, + 5.156943208694717e-07, + -3.934055966364646, + 2.502895586490171e-07, + -3.774069156579562, + 1.8993601808339256e-07, + -22.12151089483078, + 1.2347417962307535e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json index 6206c7a55..68bbabf27 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.8127 ] ], - "lambda_ii": -1.562047840315964, + "lambda_ii": -1.5620478403166254, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.8605496713072 + "Etot": -464.8605496713091 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.88780991278554 + "Etot": -464.8878099128359 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.8936678776959, - "delta_E": 0.027260241478446662 + "Etot": -464.8936678777545, + "delta_E": 0.027260241526782244 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.8952087749943, - "delta_E": 0.005857964910313982 + "Etot": -464.89520877505527, + "delta_E": 0.00585796491882135 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.8956771371549, - "delta_E": 0.0015408972983502979 + "Etot": -464.8956771372164, + "delta_E": 0.0015408973007671315 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.89579029105977, - "delta_E": 0.0004683621606195307 + "Etot": -464.89579029112156, + "delta_E": 0.0004683621611028866 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.895855083583, - "delta_E": 0.00011315390488814916 + "Etot": -464.89585508364564, + "delta_E": 0.00011315390517817354 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.8958797607618, - "delta_E": 6.479252331506892e-05 + "Etot": -464.8958797608251, + "delta_E": 6.479252389511494e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.8958880134071, - "delta_E": 2.467717877960497e-05 + "Etot": -464.8958880134711, + "delta_E": 2.4677179552999026e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.895888047396, - "delta_E": 8.252645109687549e-06 + "Etot": -464.89588804745915, + "delta_E": 8.252645979756037e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.8958891075926, - "delta_E": 3.3989024834137296e-08 + "Etot": -464.8958891076571, + "delta_E": 3.3988154765836444e-08 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.8958897843915, - "delta_E": 1.060196593004478e-06 + "Etot": -464.89588978445596, + "delta_E": 1.060197849769779e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -19.21659426425035, - 1.3862807349779527e-15, - -3.7084932040194274, - -5.941406041019437e-08, - -3.9572691763604886, - 1.0734696763940826e-07, - -4.173261493086851, - -5.996715996087202e-07, - -0.015822819578667546, - -5.6368672569948924e-08, - -3.7084932040194274, - 5.941406041019437e-08, - -15.010581606873856, - 1.7015976889434363e-16, - -3.271182634118959, - -1.2912163153144684e-08, - -3.3220151242205, - -2.5932324051600805e-07, - -0.00705940920435055, - 6.132222849502702e-08, - -3.9572691763604886, - -1.0734696763940826e-07, - -3.271182634118959, - 1.2912163153144684e-08, - -10.152749933257047, - 3.9190430052236173e-16, - -3.265748852972051, - -2.03597683002801e-07, - -0.007761602897860392, - 3.2976669626918044e-08, - -4.173261493086851, - 5.996715996087202e-07, - -3.3220151242205, - 2.5932324051600805e-07, - -3.265748852972051, - 2.03597683002801e-07, - -10.103335258219847, - -7.668032336447853e-16, - -0.008313818016070697, - 6.849902822988798e-08, - -0.015822819578667546, - 5.6368672569948924e-08, - -0.00705940920435055, - -6.132222849502702e-08, - -0.007761602897860392, - -3.2976669626918044e-08, - -0.008313818016070697, - -6.849902822988798e-08, - -1.562047840315964, - 4.650391231461056e-17 + -19.21659405973249, + 1.6004270061529555e-15, + -3.7084930797486155, + -6.020566207300137e-08, + -3.957269022647163, + 1.0706185126458575e-07, + -4.173261954846146, + -5.99886518584562e-07, + -0.015822819370453364, + -5.6366935863450074e-08, + -3.7084930797486155, + 6.020566207300137e-08, + -15.010581627355396, + 1.7139216683409671e-16, + -3.271182700923097, + -1.282268093923536e-08, + -3.3220149823157317, + -2.591614438929886e-07, + -0.007059409084401699, + 6.132547806329782e-08, + -3.957269022647163, + -1.0706185126458575e-07, + -3.271182700923097, + 1.282268093923536e-08, + -10.152749866262335, + 2.1129587825601126e-16, + -3.265748938203749, + -2.0356084713469098e-07, + -0.007761602764325773, + 3.297830106966884e-08, + -4.173261954846146, + 5.99886518584562e-07, + -3.3220149823157317, + 2.591614438929886e-07, + -3.265748938203749, + 2.0356084713469098e-07, + -10.103335509277906, + -1.3354164541564193e-16, + -0.008313818650420003, + 6.850055499437861e-08, + -0.015822819370453364, + 5.6366935863450074e-08, + -0.007059409084401699, + -6.132547806329782e-08, + -0.007761602764325773, + -3.297830106966884e-08, + -0.008313818650420003, + -6.850055499437861e-08, + -1.5620478403166254, + 7.764942094296904e-17 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -19.089985914232095, - 1.0362952398568375e-15, - -3.73173410738052, - -5.967177069547471e-08, - -3.950153679142303, - 1.0828072868357796e-07, - -4.166432117482373, - -6.002206846057702e-07, - -3.73173410738052, - 5.967177069547471e-08, - -14.975512251547707, - -1.573617781691303e-16, - -3.2859598049555743, - -1.2106333551002342e-08, - -3.337535855770254, - -2.618698390817104e-07, - -3.950153679142303, - -1.0828072868357796e-07, - -3.2859598049555743, - 1.2106333551002342e-08, - -10.113362857054947, - 3.5188400513768865e-16, - -3.2703079970282833, - -2.0483412187519789e-07, - -4.166432117482373, - 6.002206846057702e-07, - -3.337535855770254, - 2.618698390817104e-07, - -3.2703079970282833, - 2.0483412187519789e-07, - -10.06297858469411, - 1.5579738660298392e-15 + -19.089985711434117, + 9.70345068533166e-16, + -3.7317339843643076, + -6.044893766727831e-08, + -3.9501535265549337, + 1.080007399087832e-07, + -4.166432574054003, + -6.0043060341935e-07, + -3.7317339843643076, + 6.044893766727831e-08, + -14.975512271849869, + 1.0388790731505823e-15, + -3.285959871725521, + -1.2019512196422766e-08, + -3.337535715229065, + -2.617105851221663e-07, + -3.9501535265549337, + -1.080007399087832e-07, + -3.285959871725521, + 1.2019512196422766e-08, + -10.113362790467766, + 6.190080592775072e-18, + -3.2703080815559082, + -2.0479719900032522e-07, + -4.166432574054003, + 6.0043060341935e-07, + -3.337535715229065, + 2.617105851221663e-07, + -3.2703080815559082, + 2.0479719900032522e-07, + -10.062978833825829, + -6.521087436481359e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json index 3aaddc2f7..cefb9c567 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -241,7 +241,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1465.8679384759364 + "Etot": 1465.867938475936 } ], "empty": [] @@ -257,55 +257,55 @@ "complex128", [ 183.9703823310684, - -3.540316980405868e-17, - 13.904333963159806, - -0.502169276500713, - 8.967511767284279, - -0.7711935853665556, - 7.547365379885228, - 1.9029626361079102, - 6.203719011777544, - -1.0713195662235486, - 13.904333963159806, - 0.502169276500713, + -2.0061796222299925e-16, + 13.904333963159816, + -0.5021692765007133, + 8.96751176728428, + -0.7711935853665558, + 7.547365379885226, + 1.90296263610791, + 6.2037190117775385, + -1.0713195662235482, + 13.904333963159816, + 0.5021692765007133, 162.80933743810667, - -1.6521479241894055e-16, - 4.925030619359874, - 0.15414826634076204, - 3.5174676468128285, - 0.23655670136352716, - 2.287810511277803, - -0.3218198621280651, - 8.967511767284279, - 0.7711935853665556, - 4.925030619359874, - -0.15414826634076204, + 3.5993222634126323e-16, + 4.925030619359877, + 0.15414826634076223, + 3.5174676468128334, + 0.23655670136352752, + 2.287810511277801, + -0.32181986212806757, + 8.96751176728428, + 0.7711935853665558, + 4.925030619359877, + -0.15414826634076223, 156.30538002424024, - -2.3602113202705795e-16, - 2.005918222386526, - -0.15428005613806392, - 1.0537747883338882, - -1.219487390466204, - 7.547365379885228, - -1.9029626361079102, - 3.5174676468128285, - -0.23655670136352716, - 2.005918222386526, - 0.15428005613806392, - 156.99507588005446, - 5.192464904595275e-16, - 2.397637613898032, - -0.04609987953848372, - 6.203719011777544, - 1.0713195662235486, - 2.287810511277803, - 0.3218198621280651, - 1.0537747883338882, - 1.219487390466204, - 2.397637613898032, - 0.04609987953848372, + 2.891258867331459e-16, + 2.0059182223865246, + -0.1542800561380645, + 1.0537747883338902, + -1.2194873904662031, + 7.547365379885226, + -1.90296263610791, + 3.5174676468128334, + -0.23655670136352752, + 2.0059182223865246, + 0.1542800561380645, + 156.99507588005443, + 4.779427923547922e-16, + 2.397637613898034, + -0.04609987953848448, + 6.2037190117775385, + 1.0713195662235482, + 2.287810511277801, + 0.32181986212806757, + 1.0537747883338902, + 1.2194873904662031, + 2.397637613898034, + 0.04609987953848448, 157.8553675576698, - -3.540316980405868e-16 + -3.540316980405868e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55060685123482, - 0.0, + -2.0061796222299925e-16, 14.623497713725332, - 0.5577570036320101, - 9.391524673903557, - -0.9327614588851124, - 7.095319884375209, - 0.4406599763200419, + 0.5577570036320079, + 9.391524673903554, + -0.9327614588851137, + 7.095319884375212, + 0.44065997632004145, 14.623497713725332, - -0.5577570036320101, - 163.56120062504596, - -1.4161267921623475e-16, - 4.901017085618841, - 0.467439624028764, + -0.5577570036320079, + 163.56120062504598, + -2.0061796222299925e-16, + 4.901017085618839, + 0.4674396240287635, 3.87451741458095, - -0.14457564529667127, - 9.391524673903557, - 0.9327614588851124, - 4.901017085618841, - -0.467439624028764, - 158.04058006270841, - 2.3602113202705795e-16, - 2.867974801392852, - 1.9308043534676929, - 7.095319884375209, - -0.4406599763200419, + -0.14457564529667055, + 9.391524673903554, + 0.9327614588851137, + 4.901017085618839, + -0.4674396240287635, + 158.04058006270844, + 2.3602113202705794e-17, + 2.8679748013928545, + 1.9308043534676949, + 7.095319884375212, + -0.44065997632004145, 3.87451741458095, - 0.14457564529667127, - 2.867974801392852, - -1.9308043534676929, - 156.34370657993247, - 6.490581130744094e-16 + 0.14457564529667055, + 2.8679748013928545, + -1.9308043534676949, + 156.34370657993253, + -3.835343395439692e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json index 399e2d998..2fa47b621 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_5-pz_print.json @@ -126,7 +126,7 @@ "results": { "energy": -461.71550813857135, "odd_energy": 2.024834208775516, - "homo_energy": -11.4638, + "homo_energy": -11.4639, "lumo_energy": -1.5103, "mp1_energy": null, "mp2_energy": null, @@ -135,7 +135,7 @@ -32.0153, -17.8938, -13.4372, - -11.4638, + -11.4639, -1.5103, 1.2808 ], @@ -143,7 +143,7 @@ -32.0153, -17.8938, -13.4372, - -11.4638, + -11.4639, -1.5103, 1.2808 ] @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.71550813863286 + "Etot": -461.7155081385574 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.45900058356539986 + "Etot": -0.45900058356676043 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -25.299946647068904, - 4.1919453652646965e-16, - -4.042544685610397, - -7.259615718690187e-08, - -4.296514238615088, - 1.3227390405792083e-07, - -4.519327881745003, - -6.545107742782472e-07, + -25.299946399628336, + 1.384890978512542e-15, + -4.042544559123477, + -7.343973100621435e-08, + -4.296514084523599, + 1.3199419483070472e-07, + -4.519328334954144, + -6.547167639440519e-07, 0.0, 0.0, 0.0, 0.0, - -4.042544685610397, - 7.259615718690187e-08, - -19.50916876293388, - -8.253510942572689e-16, - -3.5473362137478452, - -7.350548883592472e-09, - -3.5954495322574265, - -2.707573668333805e-07, + -4.042544559123477, + 7.343973100621435e-08, + -19.50916879213777, + -3.6895172171743964e-17, + -3.5473362744477215, + -7.219371040041096e-09, + -3.59544940265229, + 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json index e39fb32e2..2366b1587 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.441914763072, + "energy": -463.4419147603509, "odd_energy": 0.0, "homo_energy": 1.207, "lumo_energy": null, @@ -140,7 +140,7 @@ -4.7542 ] ], - "lambda_ii": 1.2055769736659672, + "lambda_ii": 1.2055769737436826, "orbital_data": { "charge": [ [ @@ -244,84 +244,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.93754115473723 + "Etot": -462.93754115473286 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.31762233597135 + "Etot": -463.3176223358715 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.40390532522014, - "delta_E": 0.3800811812342238 + "Etot": -463.403905325059, + "delta_E": 0.38008118113871187 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.42949795391695, - "delta_E": 0.0862829892485659 + "Etot": -463.4294979537706, + "delta_E": 0.08628298918746818 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.43792033156586, - "delta_E": 0.02559262869693175 + "Etot": -463.4379203314276, + "delta_E": 0.02559262871152957 }, { "iteration": 6, "eff iteration": 6, - "Etot": -463.4404962860452, - "delta_E": 0.008422377648910198 + "Etot": -463.4404962859061, + "delta_E": 0.008422377657127491 }, { "iteration": 7, "eff iteration": 7, - "Etot": -463.441426245456, - "delta_E": 0.0025759544793161225 + "Etot": -463.44142624531565, + "delta_E": 0.002575954478446038 }, { "iteration": 8, "eff iteration": 8, - "Etot": -463.44175383932617, - "delta_E": 0.0009299594107511365 + "Etot": -463.4417538391852, + "delta_E": 0.0009299594095910337 }, { "iteration": 9, "eff iteration": 9, - "Etot": -463.4418619582671, - "delta_E": 0.00032759387021853904 + "Etot": -463.4418619581248, + "delta_E": 0.0003275938694451371 }, { "iteration": 10, "eff iteration": 10, - "Etot": -463.4418986526623, - "delta_E": 0.00010811894085917414 + "Etot": -463.4418986525191, + "delta_E": 0.00010811893969908482 }, { "iteration": 11, "eff iteration": 11, - "Etot": -463.44191284970026, - "delta_E": 3.669439519802006e-05 + "Etot": -463.44191284955883, + "delta_E": 3.669439432795239e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -463.4419181234205, - "delta_E": 1.4197038169618546e-05 + "Etot": -463.4419181232802, + "delta_E": 1.4197039813080824e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -463.44191984633954, - "delta_E": 5.273720244875546e-06 + "Etot": -463.44191984619965, + "delta_E": 5.273721114943763e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -463.44192031591325, - "delta_E": 1.7229188205985356e-06 + "Etot": -463.44192031577154, + "delta_E": 1.7229194973183323e-06 } ], "empty": [] @@ -336,56 +336,56 @@ ], "complex128", [ - -17.53235124805983, - 1.131959994877797e-15, - -3.653552748603056, - -5.6797042433914705e-08, - -4.0266758198191335, - 1.0272729653210245e-07, - -4.232708303222404, - -6.026408940218692e-07, - -0.04483816459800419, - -2.6555572370544604e-08, - -3.653552748603056, - 5.6797042433914705e-08, - -11.980980571601295, - -4.654019075885729e-16, - -3.1222661206366986, - -9.452465892939723e-09, - -3.155042788025274, - -2.6003201707286055e-07, - -0.07984069871446725, - 3.901216805620829e-07, - -4.0266758198191335, - -1.0272729653210245e-07, - -3.1222661206366986, - 9.452465892939723e-09, - -8.22114734700964, - 8.669549912830023e-16, - -3.2769693876839967, - -2.1292741744180253e-07, - -0.08845075238051454, - -3.6051708688589125e-08, - 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-1.0241221204611068e-07, + -3.122266168043615, + 9.264339368164611e-09, + -8.221147271248661, + -1.5531108663460892e-16, + -3.276969480519029, + -2.1289336479181944e-07, + -0.08845075147890819, + -3.604086190256422e-08, + -4.232708778639186, + 6.028885420584034e-07, + -3.155042691069415, + 2.5977953903958003e-07, + -3.276969480519029, + 2.1289336479181944e-07, + -8.158163888999958, + 6.292548656206433e-16, + -0.09153423726678872, + -2.0720128427423536e-07, + -0.04483816260724016, + 2.653577652567512e-08, + -0.07984070165328079, + -3.9014055066726043e-07, + -0.08845075147890819, + 3.604086190256422e-08, + -0.09153423726678872, + 2.0720128427423536e-07, + 1.2055769737436826, + -1.3299732807238362e-16 ] ] }, @@ -397,38 +397,38 @@ ], "complex128", [ - -17.376584845335433, - 1.1660665718464972e-15, - -3.721279124482453, - -5.979725300772672e-08, - -3.9989272428757214, - 1.0127372496782018e-07, - -4.209252295740077, - -5.997649998695539e-07, - -3.721279124482453, - 5.979725300772672e-08, - 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1.2750978378741505e-08, + -8.032953124337666, + 6.021867907734861e-16, + -3.244709441205562, + -2.0812707546489057e-07, + -4.209252768275428, + 6.000200947399593e-07, + -3.1508459137508824, + 2.5151302345150865e-07, + -3.244709441205562, + 2.0812707546489057e-07, + -7.974162887835505, + -3.9545711209833224e-16 ] ] } @@ -493,5 +493,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json index 8a8ae0126..ebd186576 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -241,7 +241,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1465.8679384759364 + "Etot": 1465.867938475936 } ], "empty": [] @@ -257,55 +257,55 @@ "complex128", [ 183.9703823310684, - -3.540316980405868e-17, - 13.904333963159806, - -0.502169276500713, - 8.967511767284279, - -0.7711935853665556, - 7.547365379885228, - 1.9029626361079102, - 6.203719011777544, - -1.0713195662235486, - 13.904333963159806, - 0.502169276500713, + -2.0061796222299925e-16, + 13.904333963159816, + -0.5021692765007133, + 8.96751176728428, + -0.7711935853665558, + 7.547365379885226, + 1.90296263610791, + 6.2037190117775385, + -1.0713195662235482, + 13.904333963159816, + 0.5021692765007133, 162.80933743810667, - -1.6521479241894055e-16, - 4.925030619359874, - 0.15414826634076204, - 3.5174676468128285, - 0.23655670136352716, - 2.287810511277803, - -0.3218198621280651, - 8.967511767284279, - 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-1.90296263610791, + 3.5174676468128334, + -0.23655670136352752, + 2.0059182223865246, + 0.1542800561380645, + 156.99507588005443, + 4.779427923547922e-16, + 2.397637613898034, + -0.04609987953848448, + 6.2037190117775385, + 1.0713195662235482, + 2.287810511277801, + 0.32181986212806757, + 1.0537747883338902, + 1.2194873904662031, + 2.397637613898034, + 0.04609987953848448, 157.8553675576698, - -3.540316980405868e-16 + -3.540316980405868e-17 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.55060685123482, - 0.0, + -2.0061796222299925e-16, 14.623497713725332, - 0.5577570036320101, - 9.391524673903557, - -0.9327614588851124, - 7.095319884375209, - 0.4406599763200419, + 0.5577570036320079, + 9.391524673903554, + -0.9327614588851137, + 7.095319884375212, + 0.44065997632004145, 14.623497713725332, - -0.5577570036320101, - 163.56120062504596, - -1.4161267921623475e-16, - 4.901017085618841, - 0.467439624028764, + -0.5577570036320079, + 163.56120062504598, + -2.0061796222299925e-16, + 4.901017085618839, + 0.4674396240287635, 3.87451741458095, - -0.14457564529667127, - 9.391524673903557, - 0.9327614588851124, - 4.901017085618841, - -0.467439624028764, - 158.04058006270841, - 2.3602113202705795e-16, - 2.867974801392852, - 1.9308043534676929, - 7.095319884375209, - -0.4406599763200419, + -0.14457564529667055, + 9.391524673903554, + 0.9327614588851137, + 4.901017085618839, + -0.4674396240287635, + 158.04058006270844, + 2.3602113202705794e-17, + 2.8679748013928545, + 1.9308043534676949, + 7.095319884375212, + -0.44065997632004145, 3.87451741458095, - 0.14457564529667127, - 2.867974801392852, - -1.9308043534676929, - 156.34370657993247, - 6.490581130744094e-16 + 0.14457564529667055, + 2.8679748013928545, + -1.9308043534676949, + 156.34370657993253, + -3.835343395439692e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json index 01de1c06e..080840f9b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-calc_alpha-orbital_6-pz_print.json @@ -126,7 +126,7 @@ "results": { "energy": -461.71550813857135, "odd_energy": 2.024834208775516, - "homo_energy": -11.4638, + "homo_energy": -11.4639, "lumo_energy": -1.5103, "mp1_energy": null, "mp2_energy": null, @@ -135,7 +135,7 @@ -32.0153, -17.8938, -13.4372, - -11.4638, + -11.4639, -1.5103, 1.2808 ], @@ -143,7 +143,7 @@ -32.0153, -17.8938, -13.4372, - -11.4638, + -11.4639, -1.5103, 1.2808 ] @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.71550813863286 + "Etot": -461.7155081385574 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.45900058356539986 + "Etot": -0.45900058356676043 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -25.299946647068904, - 4.1919453652646965e-16, - -4.042544685610397, - -7.259615718690187e-08, - -4.296514238615088, - 1.3227390405792083e-07, - -4.519327881745003, - -6.545107742782472e-07, + -25.299946399628336, + 1.384890978512542e-15, + -4.042544559123477, + -7.343973100621435e-08, + -4.296514084523599, + 1.3199419483070472e-07, + -4.519328334954144, + -6.547167639440519e-07, 0.0, 0.0, 0.0, 0.0, - -4.042544685610397, - 7.259615718690187e-08, - -19.50916876293388, - -8.253510942572689e-16, - -3.5473362137478452, - -7.350548883592472e-09, - -3.5954495322574265, - -2.707573668333805e-07, + -4.042544559123477, + 7.343973100621435e-08, + -19.50916879213777, + -3.6895172171743964e-17, + -3.5473362744477215, + -7.219371040041096e-09, + -3.59544940265229, + 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json index 82e2d87b9..7bc373fb4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.202706724589583 + "Etot": 5.2027069338927445 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -25.57070477771459, - 4.872704209790006e-16, - -3.761240768732738, - -6.00631915832309e-08, - -3.9844835926851334, - 1.1290685771134791e-07, - -4.204216773385395, - -6.084801429228331e-07, + -25.57070271664188, + 1.3916174308671766e-15, + -3.761240637994681, + -6.090819140612997e-08, + -3.9844834400257847, + 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0.0, - -3.9844835926851365, - -1.1290685714537723e-07, - -3.2473282289287546, - 1.0392707328198974e-08, - -10.467613217957686, - -8.570311176773306e-17, - -3.2075526737561315, - -2.0512690457824208e-07, + -3.9844834400257816, + -1.1259149859986706e-07, + -3.2473282927092804, + 1.0306432912212679e-08, + -10.46761315270568, + 1.0012058304831045e-16, + -3.207552760552909, + -2.0508913211370983e-07, 0.0, 0.0, 0.0, 0.0, - -4.204216773385395, - 6.084801427047334e-07, - -3.299214944080004, - 2.6035946453531884e-07, - -3.2075526737561315, - 2.0512690457824208e-07, - -10.43288941753613, - -1.8093835521858785e-16, + -4.204217249856454, + 6.087227738313599e-07, + -3.299214804962174, + 2.601992444447841e-07, + -3.207552760552909, + 2.0508913211370983e-07, + -10.432889670988311, + -4.43140042901459e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.12071029645525648, - 3.623554823610782e-17, - -1.3955303358946844, - 3.231922684671034e-07, + -0.12071029645712938, + 1.175988138307429e-16, + -1.39553033589436, + 3.2319156147255473e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.3955303358946844, - -3.231922684671034e-07, - -0.10878999532750343, - 5.933740155660469e-16 + -1.39553033589436, + -3.2319156147255473e-07, + -0.10878999532625307, + -2.049430145338474e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5530292250596393, - 0.598575164103626, - 0.5237162265714184, - 0.5184065137308731, - 0.4290053381171288, - 0.5916020637318365 + 0.5530290464495968, + 0.5985752046659258, + 0.5237166339349737, + 0.5184065927357617, + 0.4290053369815976, + 0.5916020927882475 ], [ - 0.5530292250596393, - 0.598575164103626, - 0.5237162265714184, - 0.5184065137308731, - 0.4290053381171288, - 0.5916020637318365 + 0.5530290464495968, + 0.5985752046659258, + 0.5237166339349737, + 0.5184065927357617, + 0.4290053369815976, + 0.5916020927882475 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json index b7414519e..81cf22b08 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.7997416728704, - -2.4782218862841085e-16, - 13.728736457184969, - -0.4995790629168265, + 1.6226452826860231e-16, + 13.728736457184972, + -0.4995790629168257, 8.845122896029556, - -0.7765022614816317, - 7.452555120644512, - 1.9060642169657342, - 13.728736457184969, - 0.4995790629168265, - 162.91005868783483, - -3.80584075393631e-16, + -0.7765022614816309, + 7.45255512064451, + 1.9060642169657338, + 13.728736457184972, + 0.4995790629168257, + 162.91005868783486, + -1.0620950941217607e-16, 4.870583887255412, - 0.15641143294320287, - 3.4789985055581107, - 0.23608085457751363, + 0.15641143294320375, + 3.478998505558113, + 0.23608085457751285, 8.845122896029556, - 0.7765022614816317, + 0.7765022614816309, 4.870583887255412, - -0.15641143294320287, + -0.15641143294320375, 156.46707524299342, - -9.440845281082317e-17, - 1.976715468772734, + 3.1862852823652825e-16, + 1.9767154687727329, -0.16290924416303257, - 7.452555120644512, - -1.9060642169657342, - 3.4789985055581107, - -0.23608085457751363, - 1.976715468772734, + 7.45255512064451, + -1.9060642169657338, + 3.478998505558113, + -0.23608085457751285, + 1.9767154687727329, 0.16290924416303257, 157.15593417261007, - 9.794876979122903e-16 + 3.0682747163517545e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.83859880683238, - 5.9005283006764484e-18, - 12.928855176533126, - 1.0971016650861583, - 9.433483192408492, - 0.3015032642050039, - 7.330517595082445, - 0.931003551416094, - 12.928855176533126, - -1.0971016650861583, - 163.82723466294536, - 3.3633011313855757e-16, - 5.402790194975964, - 0.7486287479120921, - 3.7436605575445956, - -1.4613480638949639, - 9.433483192408492, - -0.3015032642050039, - 5.402790194975964, - -0.7486287479120921, - 159.64723568952786, -2.8322535843246945e-16, - 2.4457496775096237, - -0.10323369568876352, - 7.330517595082445, - -0.931003551416094, - 3.7436605575445956, - 1.4613480638949639, - 2.4457496775096237, - 0.10323369568876352, - 156.6274575610025, - -4.543406791520866e-16 + 12.928855176533125, + 1.0971016650861578, + 9.433483192408485, + 0.3015032642050069, + 7.330517595082449, + 0.9310035514160954, + 12.928855176533125, + -1.0971016650861578, + 163.82723466294536, + -1.8881690562164635e-16, + 5.402790194975969, + 0.7486287479120942, + 3.7436605575445987, + -1.4613480638949663, + 9.433483192408485, + -0.3015032642050069, + 5.402790194975969, + -0.7486287479120942, + 159.64723568952783, + -5.310475470608803e-16, + 2.445749677509622, + -0.10323369568876341, + 7.330517595082449, + -0.9310035514160954, + 3.7436605575445987, + 1.4613480638949663, + 2.445749677509622, + 0.10323369568876341, + 156.62745756100247, + -4.720422640541159e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json index 90251b91f..49067592a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-dft_init.json @@ -277,32 +277,32 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -463.74034254501066 + "Etot": -463.7403425450104 }, { "iteration": 3, "eff iteration": 3, "Etot": -463.74034257430014, - "delta_E": 1.980614779951377e-07 + "delta_E": 1.980610912981154e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -463.7403425854486, - "delta_E": 2.928930256859346e-08 + "delta_E": 2.9289592591359505e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.740342587754, - "delta_E": 1.1148668513330907e-08 + "Etot": -463.74034258775475, + "delta_E": 1.1148475164819485e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.45940287481327796 + "Etot": -0.4594028351031612 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -19.89619110703541, - -5.759678802431598e-17, - -3.7612294109113997, - -6.006865745500387e-08, - -3.9844568646270164, - 1.1289542553576144e-07, - -4.204191243559164, - -6.084612888255284e-07, + -19.896190884234805, + 5.029219896083838e-16, + -3.761229281071214, + -6.091362738738858e-08, + -3.9844567120326375, + 1.1258006096424592e-07, + -4.204191719993826, + -6.087039198544825e-07, 0.0, 0.0, 0.0, 0.0, - -3.7612294109113997, - 6.006865745500387e-08, - -15.33353870176145, - 1.9864863974444307e-16, - -3.2473060928771247, - -1.0416506132249695e-08, - -3.299197235110925, - -2.6034232721616364e-07, + -3.761229281071214, + 6.091362738738858e-08, + -15.333538701172111, + 1.0068242793897682e-15, + -3.2473061559306307, + -1.0330256256454143e-08, + -3.299197095302152, + -2.6018211910350584e-07, 0.0, 0.0, 0.0, 0.0, - -3.9844568646270164, - -1.1289542553576144e-07, - -3.2473060928771247, - 1.0416506132249695e-08, - -10.467053884683052, - 4.7854233486507977e-17, - -3.2075155185223174, - -2.05162392963687e-07, + -3.9844567120326375, + -1.1258006096424592e-07, + -3.2473061559306307, + 1.0330256256454143e-08, + -10.467053800256268, + 9.418080402569978e-16, + -3.207515604394163, + -2.051246140783134e-07, 0.0, 0.0, 0.0, 0.0, - -4.204191243559164, - 6.084612888255284e-07, - -3.299197235110925, - 2.6034232721616364e-07, - -3.2075155185223174, - 2.05162392963687e-07, - -10.432332846562694, - -1.0112372507967715e-15, + -4.204191719993826, + 6.087039198544825e-07, + -3.299197095302152, + 2.6018211910350584e-07, + -3.207515604394163, + 2.051246140783134e-07, + -10.432333081175148, + 2.2056477597862146e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.12093194635350121, - 3.624558150213729e-17, - -1.3955715219860372, - 3.232902757140728e-07, + -0.12093193571479499, + 6.461758703036359e-17, + -1.3955715226620555, + 3.2328956409308187e-07, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.3955715219860372, - -3.232902757140728e-07, - -0.1087694910528789, - -2.328966953303687e-17 + -1.3955715226620555, + -3.2328956409308187e-07, + -0.10876948183668389, + 2.624441292048079e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -19.89619110703542, - -4.557404745107091e-16, - -3.7612294109113997, - -6.006865713337311e-08, - -3.9844568646270138, - 1.12895425273504e-07, - -4.204191243559167, - -6.084612880885832e-07, + -19.896190884234798, + 3.3327329266430793e-16, + -3.761229281071212, + -6.09136275947489e-08, + -3.9844567120326375, + 1.1258006187210936e-07, + -4.20419171999382, + -6.087039197908079e-07, 0.0, 0.0, 0.0, 0.0, - -3.7612294109113997, - 6.006865713337311e-08, - -15.333538701761462, - -1.302775082913322e-16, - -3.2473060928771273, - -1.0416505416452752e-08, - -3.29919723511093, - -2.603423264900264e-07, + -3.761229281071212, + 6.09136275947489e-08, + -15.33353870117211, + 8.266692504551762e-16, + -3.247306155930628, + -1.0330255043630345e-08, + -3.2991970953021545, + -2.6018211894889776e-07, 0.0, 0.0, 0.0, 0.0, - -3.9844568646270138, - -1.12895425273504e-07, - -3.2473060928771273, - 1.0416505416452752e-08, - -10.467053884683049, - 1.1525297658492303e-16, - -3.2075155185223174, - -2.0516239195815796e-07, + -3.9844567120326375, + -1.1258006187210936e-07, + -3.247306155930628, + 1.0330255043630345e-08, + -10.467053800256265, + 3.129842393087724e-16, + -3.207515604394163, + -2.0512461377879389e-07, 0.0, 0.0, 0.0, 0.0, - -4.204191243559167, - 6.084612880885832e-07, - -3.29919723511093, - 2.603423264900264e-07, - -3.2075155185223174, - 2.0516239195815796e-07, - -10.432332846562694, - -5.350891694539654e-16, + -4.20419171999382, + 6.087039197908079e-07, + -3.2991970953021545, + 2.6018211894889776e-07, + -3.207515604394163, + 2.0512461377879389e-07, + -10.432333081175148, + 2.5775908015760064e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.12093194635385132, - 5.700036860020138e-17, - -1.39557152198606, - 3.2329027576625906e-07, + -0.1209319357150137, + 1.152418797814401e-16, + -1.3955715226620518, + 3.23289564230215e-07, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.39557152198606, - -3.2329027576625906e-07, - -0.10876949105291478, - -1.5065877991029512e-16 + -1.3955715226620518, + -3.23289564230215e-07, + -0.10876948183670154, + -3.4620226168458685e-18 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-pw2wan.json index cffdad727..e8191bf29 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-w2kcp.json index 77c5ea3f8..c7dd347ca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json index 774fc3360..09056ae12 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann_preproc.json index 06862ca7d..7bf862be5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-pw2wan.json index b4c34aa53..c3d90fa48 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-w2kcp.json index aa1676740..abea58c72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann.json index fff362c95..345ca3156 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann_preproc.json index 4b20e1069..154a3bc3c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json index 8b20e15a4..8eed6aa94 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json index 2f9a9434f..7d09b5683 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json index 7c058a676..e69e86055 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_15-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.4190024772508581, - 0.02548133543410517, - 0.0057249222068233695, - 0.004875522367799734, - 0.0014061484924029208, - 0.00015489449404104496, - 0.00013376507598120325, - 0.308311656489343, - 0.00232544792294842, - 0.0005358604352515059, - 0.0012345463488108719, - -0.0006354961285580606, - -0.00028998402093750555, - 0.0002675268424898088, - 0.21658884340117623, - 0.00422241833507143, - 0.0021169821487992194, 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json index d4cb3ca80..0a89d6f33 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -440.49344133832653, + "energy": -440.4934412811827, "odd_energy": 0.0, "homo_energy": 2.1855, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.5981 ] ], - "lambda_ii": -27.190764181809843, + "lambda_ii": -27.1907642777245, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -437.42480465093024 + "Etot": -437.4248045828773 }, { "iteration": 2, "eff iteration": 2, - "Etot": -440.1345405681879 + "Etot": -440.13454050890647 }, { "iteration": 3, "eff iteration": 3, - "Etot": -440.4343994995922, - "delta_E": 2.709735917257402 + "Etot": -440.4343994412858, + "delta_E": 2.7097359260292366 }, { "iteration": 4, "eff iteration": 4, - "Etot": -440.48275467441266, - "delta_E": 0.29985893140450715 + "Etot": -440.4827546162189, + "delta_E": 0.2998589323793822 }, { "iteration": 5, "eff iteration": 5, - "Etot": -440.4909539736825, - "delta_E": 0.04835517482049427 + "Etot": -440.4909539155108, + "delta_E": 0.048355174932926265 }, { "iteration": 6, "eff iteration": 6, - "Etot": -440.4928972826701, - "delta_E": 0.008199299269810455 + "Etot": -440.49289722451556, + "delta_E": 0.00819929929194882 }, { "iteration": 7, "eff iteration": 7, - "Etot": -440.4933205339738, - "delta_E": 0.0019433089875648213 + "Etot": -440.49332047582465, + "delta_E": 0.0019433090046761556 }, { "iteration": 8, "eff iteration": 8, - "Etot": -440.4933944782043, - "delta_E": 0.00042325130365874044 + "Etot": -440.49339442005686, + "delta_E": 0.0004232513092658366 }, { "iteration": 9, "eff iteration": 9, - "Etot": -440.49342864839457, - "delta_E": 7.394423049523188e-05 + "Etot": -440.4934285902436, + "delta_E": 7.394423223536723e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -440.49343876219467, - "delta_E": 3.417019016577168e-05 + "Etot": -440.4934387040436, + "delta_E": 3.4170186685498264e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -440.4934416452438, - "delta_E": 1.011380028529138e-05 + "Etot": -440.49344158709056, + "delta_E": 1.0113799898594487e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -440.49344253650776, - "delta_E": 2.8830489451371365e-06 + "Etot": -440.4934424783549, + "delta_E": 2.8830471083262758e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -440.4934427306283, - "delta_E": 8.912640349877586e-07 + "Etot": -440.49344267247545, + "delta_E": 8.91264131662023e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.0002719076418180984, - 1.1506863441778257e-20, - -5.011464477078778, - -8.432107761072982e-07, - -4.140666070351627, - -6.417057138280775e-07, - 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-1.9098627811905952e-07, + -4.1406660700551425, + 5.775180699903945e-07, + -3.194102040353242, + 1.2552398370246443e-07, + -17.256477855028262, + 6.851184477354418e-16, + -2.5522109722271455, + -3.325754550084614e-08, + -4.362610842011468, + 1.1248790778271849e-06, + -3.3113529861254385, + 1.9098627811905952e-07, + -2.5522109722271455, + 3.325754550084614e-08, + -17.295548309531448, + 3.582601766489126e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -33.87221738820128, - 1.7643047800589407e-15, - -5.1654569771755, - -9.473213585369155e-07, - -4.260575868850208, - -3.846695092911585e-07, - -4.514049552355965, - -1.3793338684713718e-06, - -5.1654569771755, - 9.473213585369155e-07, - -25.310676709430066, - -8.582297525233221e-16, - -3.0293988378864105, - -1.201428454670678e-07, - -3.1444209205871796, - -2.1143027527219078e-07, - -4.260575868850208, - 3.846695092911585e-07, - -3.0293988378864105, - 1.201428454670678e-07, - -17.95281348737574, - 4.1585343080274803e-16, - 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-2.4290996235395645e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json index c58ae1f7e..381f1a5ff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.48481361856506, + "energy": -442.48481368931465, "odd_energy": 0.0, "homo_energy": 1.5215, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.3214 ] ], - "lambda_ii": -24.9949216260677, + "lambda_ii": -24.99492154422348, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.853031975508 + "Etot": -439.85303205680464 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.1844975681194 + "Etot": -442.18449763880676 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.43714993764115, - "delta_E": 2.3314655926114 + "Etot": -442.43715000723694, + "delta_E": 2.3314655820021715 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.4772233309346, - "delta_E": 0.25265236952183495 + "Etot": -442.4772234004401, + "delta_E": 0.2526523684300924 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.4832474259488, - "delta_E": 0.0400733932934512 + "Etot": -442.48324749544037, + "delta_E": 0.04007339320315566 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.4844887311111, - "delta_E": 0.00602409501419902 + "Etot": -442.48448880059595, + "delta_E": 0.006024095000374548 }, { "iteration": 7, "eff iteration": 7, - "Etot": 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"empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -26.47368011533712, - 1.3568952964273814e-16, - -5.000576248114893e-05, - -8.425367450272081e-12, - -3.4677285491507734, - -4.3518736392175347e-07, - -3.6660982338555947, - -1.0514676797723272e-06, - -5.000576248114893e-05, - 8.425367450272081e-12, - -0.0002499492162606772, - 5.7419032784534334e-21, - -3.875265363285855, - -2.877419188235083e-07, - -3.994612611185796, - -2.3165201416552476e-07, - -3.4677285491507734, - 4.3518736392175347e-07, - -3.875265363285855, - 2.877419188235083e-07, - -17.10534706088784, - 7.955753318340855e-16, - -2.62205288513599, - 3.606456062243041e-08, - -3.6660982338555947, - 1.0514676797723272e-06, - -3.994612611185796, - 2.3165201416552476e-07, - -2.62205288513599, - -3.606456062243041e-08, - -17.138073226652793, - 2.368024955498699e-15 + -26.473680178439704, + 5.873498243072865e-16, + -5.000576240862033e-05, + -8.217009708393844e-12, + -3.4677285737706836, + -3.864874336483677e-07, + 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- -2.6699321709697554e-07, - -4.128767710071842, - -2.7239001246093745e-07, - -3.3306493897252563, - 3.8584162474964516e-07, - -3.9896603274668325, - 2.6699321709697554e-07, - -17.78025528801951, - 5.764810567596057e-16, - -2.4733217101339924, - 1.404835762096037e-08, - -3.5263920317126027, - 1.0240957544838143e-06, - -4.128767710071842, - 2.7239001246093745e-07, - -2.4733217101339924, - -1.404835762096037e-08, - -17.815221894403077, - 2.805634873746775e-15 + -27.007449698932493, + 9.315954021647487e-16, + -5.125715780413005, + -8.380993104382804e-07, + -3.3306494143205536, + -3.385262534521114e-07, + -3.526392045407387, + -9.841971006474539e-07, + -5.125715780413005, + 8.380993104382804e-07, + -31.077786170995722, + 1.7043212620550773e-15, + -3.9896603338056127, + -1.7711614068422648e-07, + -4.128767713216857, + -1.9123137541035378e-07, + -3.3306494143205536, + 3.385262534521114e-07, + -3.9896603338056127, + 1.7711614068422648e-07, + -17.78025529799053, + 4.4376864418111067e-16, + -2.4733217224389064, + 9.617231030040331e-09, + -3.526392045407387, + 9.841971006474539e-07, + -4.128767713216857, + 1.9123137541035378e-07, + -2.4733217224389064, + -9.617231030040331e-09, + -17.815221901670462, + 7.295624061734759e-16 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json index bbda3b0f7..22c3beda3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.4241756748776, + "energy": -450.4241756667142, "odd_energy": 0.0, "homo_energy": 0.6855, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.782 ] ], - "lambda_ii": -16.846308844119857, + "lambda_ii": -16.846308851121346, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.3849420641258 + "Etot": -447.384942055671 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.0135926983087 + "Etot": -450.0135926911605 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.3593447568837, - "delta_E": 2.628650634183047 + "Etot": -450.35934474986425, + "delta_E": 2.628650635489411 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.4139852823417, - "delta_E": 0.3457520585749017 + "Etot": -450.41398527533113, + "delta_E": 0.34575205870377484 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.421695541415, - "delta_E": 0.05464052545808293 + "Etot": -450.42169553440965, + "delta_E": 0.05464052546688037 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.4235535257792, - "delta_E": 0.007710259073100565 + "Etot": -450.4235535187736, + "delta_E": 0.00771025907841767 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.4240401702612, - "delta_E": 0.0018579843643290407 + "Etot": -450.4240401632567, + "delta_E": 0.001857984364135704 }, { "iteration": 8, "eff iteration": 8, - "Etot": -450.42415017598773, - "delta_E": 0.00048664448210736 + "Etot": -450.42415016897974, + "delta_E": 0.000486644482977444 }, { "iteration": 9, "eff iteration": 9, - "Etot": -450.424171489025, - "delta_E": 0.00011000572650679377 + "Etot": -450.42417148201724, + "delta_E": 0.00011000572302652037 }, { "iteration": 10, "eff iteration": 10, - "Etot": -450.42417510451907, - "delta_E": 2.131303716828257e-05 + "Etot": -450.42417509751135, + "delta_E": 2.1313037458305305e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.4241770499494, - "delta_E": 3.6154941927145774e-06 + "Etot": -450.4241770429427, + "delta_E": 3.615494096040422e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.42417837755875, - "delta_E": 1.945430184597278e-06 + "Etot": -450.424178370674, + "delta_E": 1.9454314413625793e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -26.371187878635464, - 1.4082144561567983e-15, - -4.414801796393444, - -7.774251778139617e-07, - -4.1025621016585007e-05, - -5.981087553117604e-12, - -3.6337346535070103, - -1.1056054428006663e-06, - -4.414801796393444, - 7.774251778139617e-07, - -24.524582988255684, - 1.3213064211668608e-15, - -3.862081874819682e-05, - -2.945490899709987e-12, - -3.333749760454535, - -2.1475832760526975e-07, - -4.1025621016585007e-05, - 5.981087553117604e-12, - -3.862081874819682e-05, - 2.945490899709987e-12, - -0.00016846308844119853, - 2.0481909059320356e-20, - -3.4039160563867483, - 1.290185986474878e-07, - -3.6337346535070103, - 1.1056054428006663e-06, - -3.333749760454535, - 2.1475832760526975e-07, - -3.4039160563867483, - -1.290185986474878e-07, 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-4.284919700859967, - -8.900322901124258e-07, - -3.467278609646743, - -1.1025491461685128e-06, - -4.270612870702152, - 7.735120155762559e-07, - -25.23570963235701, - 7.3611515303789e-16, - -4.0636296154292975, - -3.3727185805802474e-07, - -3.176625286561687, - -2.1818079808185443e-07, - -4.284919700859967, - 8.900322901124258e-07, - -4.0636296154292975, - 3.3727185805802474e-07, - -22.63234011827704, - 1.6468987084761176e-15, - -3.560744327352855, - 5.2704249026560786e-08, - -3.467278609646743, - 1.1025491461685128e-06, - -3.176625286561687, - 2.1818079808185443e-07, - -3.560744327352855, - -5.2704249026560786e-08, - -17.910448474578757, - 1.808455798641135e-15 + -27.087834094099403, + 1.7665319963020117e-15, + -4.270612855375027, + -7.386809134576117e-07, + -4.284919725324919, + -8.86577616965311e-07, + -3.4672786142692176, + -1.0606444554937894e-06, + -4.270612855375027, + 7.386809134576117e-07, + -25.235709569906653, + -4.743471410400206e-16, + -4.063629599001311, + -3.5577780165902794e-07, + -3.176625276849359, + -1.9238188993599137e-07, + -4.284919725324919, + 8.86577616965311e-07, + -4.063629599001311, + 3.5577780165902794e-07, + -22.632340127524625, + -5.510679362249912e-16, + -3.5607443334958746, + 7.987836933321523e-08, + -3.4672786142692176, + 1.0606444554937894e-06, + -3.176625276849359, + 1.9238188993599137e-07, + -3.5607443334958746, + -7.987836933321523e-08, + -17.910448476913675, + 1.2896180779577783e-15 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json index cb76b1b60..6071ae5e1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.42178719293764, + "energy": -450.42178719021655, "odd_energy": 0.0, "homo_energy": -15.4609, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.8342 ] ], - "lambda_ii": -16.79324905625129, + "lambda_ii": -16.793249061271382, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.39421581641085 + "Etot": -447.3942158110752 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.0130650824811 + "Etot": -450.0130650784521 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.35681466125925, - "delta_E": 2.618849266070079 + "Etot": -450.356814657401, + "delta_E": 2.618849267376933 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.4114588370482, - "delta_E": 0.34374957877824863 + "Etot": -450.4114588331847, + "delta_E": 0.34374957894897284 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.41926353030783, - "delta_E": 0.05464417578884342 + "Etot": -450.41926352643725, + "delta_E": 0.05464417578362427 }, { "iteration": 6, "eff iteration": 6, - "Etot": -450.42115116113786, - "delta_E": 0.007804693259631568 + "Etot": -450.42115115726403, + "delta_E": 0.007804693252477695 }, { "iteration": 7, "eff iteration": 7, - "Etot": -450.4216505779417, - "delta_E": 0.0018876308300319244 + "Etot": -450.42165057406766, + "delta_E": 0.0018876308269383437 }, { "iteration": 8, "eff iteration": 8, - "Etot": -450.4217338491098, - "delta_E": 0.000499416803832183 + "Etot": -450.42173384523755, + "delta_E": 0.0004994168034455093 }, { "iteration": 9, "eff iteration": 9, - "Etot": -450.42176995699356, - "delta_E": 8.327116807779494e-05 + "Etot": -450.42176995312155, + "delta_E": 8.327117001128077e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -450.42178019596895, - "delta_E": 3.610788379971007e-05 + "Etot": -450.42178019209706, + "delta_E": 3.6107883993057836e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -450.4217855461156, - "delta_E": 1.0238975561657564e-05 + "Etot": -450.42178554224097, + "delta_E": 1.023897536830898e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -450.4217866176857, - "delta_E": 5.350146561073179e-06 + "Etot": -450.42178661381166, + "delta_E": 5.350144144216841e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -450.42178707135423, - "delta_E": 1.0715702225107666e-06 + "Etot": -450.4217870674807, + "delta_E": 1.071570609207797e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -26.404001664132117, - 4.3648938869231877e-16, - -4.413366106214959, - -7.276994668108291e-07, - -3.437703124541674, - -4.148763887234656e-07, - -4.303051782120628e-05, - -1.1907367093636583e-11, - -4.413366106214959, - 7.276994668108291e-07, - -24.549529657817654, - 9.358059863333807e-16, - 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-17.003584201586744, + 3.199975991798278e-16, + -3.4105212593038855e-05, + 1.0056616757008606e-12, + -4.303051793065518e-05, + 1.1571641880477752e-11, + -3.965696607523962e-05, + 1.7663473812173043e-12, + -3.4105212593038855e-05, + -1.0056616757008606e-12, + -0.0001679324906127139, + -1.6856460858122875e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -27.122445679114495, - 7.725654570590503e-16, - -4.272579324043619, - -6.898844417960813e-07, - -3.2845025821381393, - -3.703609766553717e-07, - -4.468627801201477, - -1.0586165577515676e-06, - -4.272579324043619, - 6.898844417960813e-07, - -25.26147048318349, - 1.0638429110101037e-15, - -3.0791776278802647, - -2.0315729352144113e-07, - -4.167420701114087, - -1.8345336996530877e-07, - -3.2845025821381393, - 3.703609766553717e-07, - -3.0791776278802647, - 2.0315729352144113e-07, - -17.905474457619423, - 5.542554423808269e-16, - -3.58589297640251, - 2.0739254018014118e-07, - -4.468627801201477, - 1.0586165577515676e-06, - -4.167420701114087, - 1.8345336996530877e-07, - -3.58589297640251, - -2.0739254018014118e-07, - -22.631204875972102, - -1.6125292633137547e-15 + -27.122445729634737, + 1.0037260203451087e-16, + -4.272579309640448, + -6.549487213760298e-07, + -3.284502598652565, + -3.21162970442699e-07, + -4.468627814985466, + -1.0605152438133932e-06, + -4.272579309640448, + 6.549487213760298e-07, + -25.261470421090667, + 9.850896141573753e-16, + -3.079177620268468, + -1.7020972352836892e-07, + -4.1674206822219135, + -2.0737553931298925e-07, + -3.284502598652565, + 3.21162970442699e-07, + -3.079177620268468, + 1.7020972352836892e-07, + -17.90547446326164, + 9.947150332685604e-16, + -3.5858929820510705, + 1.7177665232284822e-07, + -4.468627814985466, + 1.0605152438133932e-06, + -4.1674206822219135, + 2.0737553931298925e-07, + -3.5858929820510705, + -1.7177665232284822e-07, + -22.63120488222718, + 1.5297703158307537e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json index cc5c93d6b..f4953416c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.132 ] ], - "lambda_ii": -1.603854547900908, + "lambda_ii": -1.6038545480263073, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.37312330170954 + "Etot": -465.3731233017082 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.3957514786262 + "Etot": -465.39575147862183 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.40054119906705, - "delta_E": 0.02262817691647243 + "Etot": -465.4005411990645, + "delta_E": 0.02262817691357224 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.40182796584867, - "delta_E": 0.004789720440937551 + "Etot": -465.40182796584565, + "delta_E": 0.004789720442774592 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4022107685768, - "delta_E": 0.001286766781737749 + "Etot": -465.40221076857307, + "delta_E": 0.0012867667812543658 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.4023077126846, - "delta_E": 0.00038280272818436183 + "Etot": -465.402307712681, + "delta_E": 0.00038280272731427777 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.4023548892657, - "delta_E": 9.694410765189431e-05 + "Etot": -465.4023548892646, + "delta_E": 9.694410794191596e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.4023715875344, - "delta_E": 4.717658104856182e-05 + "Etot": -465.40237158753143, + "delta_E": 4.717658346541707e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.40237643680814, - "delta_E": 1.669826885502955e-05 + "Etot": -465.40237643680575, + "delta_E": 1.6698266824870377e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.40237846274965, - "delta_E": 4.849273665456576e-06 + "Etot": -465.4023784627468, + "delta_E": 4.849274342176482e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.40237974938816, - "delta_E": 2.025941471468686e-06 + "Etot": -465.4023797493855, + "delta_E": 2.0259411814459194e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -18.998996389611435, - 1.5347365405464974e-16, - -4.437267397150493, - -7.525802387466067e-07, - -3.6593121305502745, - -5.466914954191647e-07, - -3.840432187075283, - -1.0719221540016364e-06, - -0.017389056408341996, - -4.4038263441829346e-07, - -4.437267397150493, - 7.525802387466067e-07, - -17.636366492077034, - 2.3792547743167013e-16, - -3.4572650547161716, - -2.5383167910380727e-07, - -3.5602544276762624, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json index ebb0cd052..f51cdd059 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 184.0027499473988, - 9.440845281082317e-17, - 13.918983322525142, - -0.5218606645216729, - 8.945028471450895, - -0.769886529357244, - 7.552536000604603, - 1.8986366862224444, - 6.238260382710918, - -1.0825552804970615, - 13.918983322525142, - 0.5218606645216729, - 162.79357356972088, - 3.776338112432928e-16, - 4.970171736616928, - 0.11807321854907621, - 3.5819028261150074, - 0.2036672471242304, - 2.248928381108521, - -0.34281529023117085, - 8.945028471450895, - 0.769886529357244, - 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"kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json index 340b36943..a8a439637 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.36855222700075, - "odd_energy": 1.8784247021292082, + "energy": -462.3685522297219, + "odd_energy": 1.8784246994080696, "homo_energy": -11.7061, "lumo_energy": -1.1732, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.3685522283504 + "Etot": -462.36855222893024 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.116072124201076 + "Etot": 2.1160721242027085 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -24.915535904642425, - 5.08440297178951e-16, - -4.789738036411882, - -8.253548782064742e-07, - -3.9953048583956483, - -5.522527127388158e-07, - -4.184884078303485, - -1.1603739772767823e-06, + -24.915535972343125, + 1.3466977166749494e-16, + -4.789738028507422, + -7.955494416350088e-07, + -3.99530487994821, + -5.087656858607553e-07, + -4.184884088841874, + -1.1241641114871084e-06, 0.0, 0.0, 0.0, 0.0, - -4.789738036411882, - 8.253548782064742e-07, - -22.732016286926566, - 5.7819879917218e-16, - -3.7376712754117816, - -2.962331513447516e-07, - -3.845040406310524, - -1.8064255236267857e-07, + -4.789738028507422, + 7.955494416350088e-07, + -22.732016206501275, + 2.6860281012038476e-16, + -3.737671263264247, + -2.6873945155020574e-07, + -3.8450403925160694, + -1.5991604150467764e-07, 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of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json index 442374d26..46176a91c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.9883 ] ], - "lambda_ii": 1.0361992582090238, + "lambda_ii": 1.0361992582544741, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4262051822771 + "Etot": -463.42620518227653 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.5840371471776 + "Etot": -463.58403714719174 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.6148723448173, - "delta_E": 0.1578319649004672 + "Etot": -463.61487234483633, + "delta_E": 0.15783196491506338 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.6230490853628, - "delta_E": 0.03083519763971135 + "Etot": -463.62304908538295, + "delta_E": 0.030835197644544097 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.6249364128392, - "delta_E": 0.00817674054551111 + "Etot": -463.62493641286045, + "delta_E": 0.008176740546671404 }, { "iteration": 6, "eff iteration": 6, - "Etot": -463.62591835419914, - "delta_E": 0.0018873274764650615 + "Etot": -463.62591835421733, + "delta_E": 0.0018873274776251643 }, { "iteration": 7, "eff iteration": 7, - "Etot": -463.62630220604785, - "delta_E": 0.00098194135988519 + "Etot": -463.6263022060653, + "delta_E": 0.0009819413566949273 }, { "iteration": 8, "eff iteration": 8, - "Etot": -463.6264198023916, - "delta_E": 0.0003838518489045485 + "Etot": -463.6264198024079, + "delta_E": 0.0003838518479378096 }, { "iteration": 9, "eff iteration": 9, - "Etot": -463.6264369193485, - "delta_E": 0.00011759634360671508 + "Etot": -463.626436919364, + "delta_E": 0.0001175963427366474 }, { "iteration": 10, "eff iteration": 10, - "Etot": -463.62644387585937, - "delta_E": 1.711695703240898e-05 + "Etot": -463.6264438758759, + "delta_E": 1.7116956162340765e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -463.62644609970636, - "delta_E": 6.956510645358802e-06 + "Etot": -463.62644609972466, + "delta_E": 6.956511708775602e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -463.6264477502834, - "delta_E": 2.2238471105636706e-06 + "Etot": -463.626447750303, + "delta_E": 2.223848850700294e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -18.253408352764584, - -4.0813128230435747e-16, - -4.4013746293465195, - -7.60762051986843e-07, - -3.7532336654023677, - -5.67680290774704e-07, - -3.9295080985270237, - -1.0898152482819135e-06, - -0.005953650842173906, - -2.0936941190642034e-07, - -4.4013746293465195, - 7.60762051986843e-07, - -15.6293625361051, - 3.3244674962029724e-16, - -3.3531828480265573, - -2.3985393507118296e-07, - -3.435067484577386, - 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1.1699278061918539e-06, + 1.0361992582544741, + -4.6187552126065295e-17 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -18.180914583900407, - 1.013964205844971e-15, - -4.447099405462486, - -7.720865324512261e-07, - -3.7478501666273503, - -5.664858194579037e-07, - -3.9261570478811936, - -1.094209276327215e-06, - -4.447099405462486, - 7.720865324512261e-07, - -15.209558560115784, - -3.3274075864077247e-16, - -3.35369271310765, - -2.3369115343102338e-07, - -3.427722561844898, - -1.8901680184686616e-07, - -3.7478501666273503, - 5.664858194579037e-07, - -3.35369271310765, - 2.3369115343102338e-07, - -9.102232245669805, - 6.295672417641248e-16, - -3.103307680336575, - 9.46661176870657e-08, - -3.9261570478811936, - 1.094209276327215e-06, - -3.427722561844898, - 1.8901680184686616e-07, - -3.103307680336575, - -9.46661176870657e-08, - -9.086799495283651, - 1.0650937464126417e-15 + -18.1809146397779, + 1.3326715033792446e-15, + -4.447099386644459, + -7.215917354870896e-07, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json index f439327d2..469df8431 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 184.0027499473988, - 9.440845281082317e-17, - 13.918983322525142, - -0.5218606645216729, - 8.945028471450895, - -0.769886529357244, - 7.552536000604603, - 1.8986366862224444, - 6.238260382710918, - -1.0825552804970615, - 13.918983322525142, - 0.5218606645216729, - 162.79357356972088, - 3.776338112432928e-16, - 4.970171736616928, - 0.11807321854907621, - 3.5819028261150074, - 0.2036672471242304, - 2.248928381108521, - -0.34281529023117085, - 8.945028471450895, - 0.769886529357244, - 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"kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json index 187969b21..43d81fb26 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.36855222700075, - "odd_energy": 1.8784247021292082, + "energy": -462.3685522297219, + "odd_energy": 1.8784246994080696, "homo_energy": -11.7061, "lumo_energy": -1.1732, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.3685522283504 + "Etot": -462.36855222893024 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.116072124201076 + "Etot": 2.1160721242027085 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -24.915535904642425, - 5.08440297178951e-16, - -4.789738036411882, - -8.253548782064742e-07, - -3.9953048583956483, - -5.522527127388158e-07, - -4.184884078303485, - -1.1603739772767823e-06, + -24.915535972343125, + 1.3466977166749494e-16, + -4.789738028507422, + -7.955494416350088e-07, + -3.99530487994821, + -5.087656858607553e-07, + -4.184884088841874, + -1.1241641114871084e-06, 0.0, 0.0, 0.0, 0.0, - -4.789738036411882, - 8.253548782064742e-07, - -22.732016286926566, - 5.7819879917218e-16, - -3.7376712754117816, - -2.962331513447516e-07, - -3.845040406310524, - -1.8064255236267857e-07, + -4.789738028507422, + 7.955494416350088e-07, + -22.732016206501275, + 2.6860281012038476e-16, + -3.737671263264247, + -2.6873945155020574e-07, + -3.8450403925160694, + -1.5991604150467764e-07, 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7.811348341235626e-17, + -1.60533550828454, + -4.142221939391083e-06, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.6053355082840228, - 4.1422176401005025e-06, - 1.09501307109673, - 4.352135939227175e-17 + -1.60533550828454, + 4.142221939391083e-06, + 1.095013071096916, + -1.0870005527785771e-16 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -24.91553590464242, - 9.906491239566963e-16, - -4.789738036411882, - -8.25354878633788e-07, - -3.9953048583956514, - -5.522527124008071e-07, - -4.184884078303485, - -1.1603739769528532e-06, + -24.91553597234313, + 4.761143632665028e-16, + -4.789738028507419, + -7.955494420281066e-07, + -3.99530487994821, + -5.08765685513011e-07, + -4.184884088841874, + -1.124164111636386e-06, 0.0, 0.0, 0.0, 0.0, - -4.789738036411882, - 8.25354878633788e-07, - -22.73201628692656, - 9.362408887441228e-16, - -3.7376712754117816, - -2.9623315152015705e-07, - -3.845040406310524, - -1.8064255272209408e-07, + -4.789738028507419, + 7.955494420281066e-07, + 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of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json index d220b30e0..a94abb559 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2469769295825 + "Etot": -464.24697692958216 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.844330597512141 + "Etot": 5.844330144129941 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -25.416450974079495, - 6.598493605588141e-16, - -4.48139213323751, - -7.626181846107437e-07, - -3.68886310939637, - -5.43355713678082e-07, - -3.8778928109932918, - -1.0866024750400063e-06, + -25.416451691583738, + 7.863390773959603e-17, + -4.481392119385229, + -7.290816935489319e-07, + -3.688863128846218, + 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1.1081322879369415e-15, + -3.034360063823317, + 8.478433605533832e-08, 0.0, 0.0, 0.0, 0.0, - -3.8778928109932918, - 1.0866024749359369e-06, - -3.5356032381294256, - 1.9350953791260476e-07, - -3.0343600583363752, - -8.887316649088967e-08, - -15.58681061305774, - 2.7175372552335644e-15, + -3.8778928191338085, + 1.0469229833020817e-06, + -3.5356032276149607, + 1.6946211899224588e-07, + -3.034360063823317, + -8.478433605533832e-08, + -15.586809695608657, + -1.120449053286772e-15, 0.0, 0.0, 0.0, @@ -434,10 +434,10 @@ 0.0, 0.0, 0.0, - 0.5654759268803284, - 8.09066703961514e-17, - -1.6885927722996692, - -8.895975504715772e-06, + 0.5654759358676145, + 9.935773970786314e-17, + -1.6885927567484815, + -8.895980069998414e-06, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -1.6885927722996692, - 8.895975504715772e-06, - 2.356689371876044, - 5.794534694994514e-17 + -1.6885927567484815, + 8.895980069998414e-06, + 2.3566891361975766, + -3.760218260947437e-18 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -19.607768410352378, - 5.813541741171194e-16, - -4.481392133237513, - -7.62618184921037e-07, - -3.688863109396376, - -5.433557136682652e-07, - -3.877892810993295, - -1.0866024756071567e-06, + -19.60776846636168, + 4.056957590271425e-17, + -4.481392119385224, + -7.29081693684542e-07, + -3.6888631288462106, + -4.96735848147058e-07, + -3.8778928191338062, + -1.0469229835180222e-06, 0.0, 0.0, 0.0, 0.0, - -4.481392133237513, - 7.62618184921037e-07, - -17.8854010840122, - 4.133501449963538e-16, - -3.4279209114923557, - -2.456500896258868e-07, - -3.5356032381294225, - -1.935095374785882e-07, + -4.481392119385224, + 7.29081693684542e-07, + -17.885401017506894, + 2.480748716221219e-16, + -3.4279209026440163, + -2.1472333779397087e-07, + -3.5356032276149607, + -1.694621188149767e-07, 0.0, 0.0, 0.0, 0.0, - -3.688863109396376, - 5.433557136682652e-07, - -3.4279209114923557, - 2.456500896258868e-07, - -10.526160897497764, - 2.2666184712613882e-15, - -3.0343600583363726, - 8.887316627901372e-08, + -3.6888631288462106, + 4.96735848147058e-07, + -3.4279209026440163, + 2.1472333779397087e-07, + -10.52616090416848, + 1.2166987764158788e-15, + -3.0343600638233115, + 8.478433619106136e-08, 0.0, 0.0, 0.0, 0.0, - -3.877892810993295, - 1.0866024756071567e-06, - -3.5356032381294225, - 1.935095374785882e-07, - -3.0343600583363726, - -8.887316627901372e-08, - -10.532436443419144, - 2.5962678360198992e-15, + -3.8778928191338062, + 1.0469229835180222e-06, + -3.5356032276149607, + 1.694621188149767e-07, + -3.0343600638233115, + -8.478433619106136e-08, + -10.53243644724674, + -8.98362484637403e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.036977008996433726, - 8.122828074577657e-17, - -1.6053355082840228, - -4.1422176401005025e-06, + -0.03697700899564996, + 7.811348341235626e-17, + -1.60533550828454, + -4.142221939391083e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.6053355082840228, - 4.1422176401005025e-06, - 1.09501307109673, - 4.352135939227175e-17 + -1.60533550828454, + 4.142221939391083e-06, + 1.095013071096916, + -1.0870005527785771e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -19.607768410352378, - 1.0081824786168767e-15, - -4.481392133237517, - -7.626181852321975e-07, - -3.688863109396376, - -5.433557135833953e-07, - -3.877892810993298, - -1.0866024754574229e-06, + -19.60776846636168, + 4.297993216983941e-16, + -4.481392119385224, + -7.290816941184011e-07, + -3.6888631288462106, + -4.967358476767542e-07, + -3.8778928191338062, + -1.0469229836416068e-06, 0.0, 0.0, 0.0, 0.0, - -4.481392133237517, - 7.626181852321975e-07, - -17.8854010840122, - 8.732230252320905e-16, - -3.4279209114923557, - -2.4565008970517164e-07, - -3.5356032381294202, - -1.935095378559278e-07, + -4.481392119385224, + 7.290816941184011e-07, + -17.885401017506897, + 3.7753923519048443e-16, + -3.4279209026440163, + -2.147233375939894e-07, + -3.5356032276149607, + -1.6946211866797708e-07, 0.0, 0.0, 0.0, 0.0, - -3.688863109396376, - 5.433557135833953e-07, - -3.4279209114923557, - 2.4565008970517164e-07, - -10.52616089749776, - 2.177100670108106e-15, - -3.0343600583363752, - 8.887316612515387e-08, + -3.6888631288462106, + 4.967358476767542e-07, + -3.4279209026440163, + 2.147233375939894e-07, + -10.526160904168483, + 1.1584883441624474e-15, + -3.0343600638233084, + 8.478433688666123e-08, 0.0, 0.0, 0.0, 0.0, - -3.877892810993298, - 1.0866024754574229e-06, - -3.5356032381294202, - 1.935095378559278e-07, - -3.0343600583363752, - -8.887316612515387e-08, - -10.532436443419154, - 2.642455911473918e-15, + -3.8778928191338062, + 1.0469229836416068e-06, + -3.5356032276149607, + 1.6946211866797708e-07, + -3.0343600638233084, + -8.478433688666123e-08, + -10.532436447246743, + -1.2940299520642343e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.03697700899619277, - 8.920018047590336e-17, - -1.6053355082839784, - -4.142217640011368e-06, + -0.03697700899558269, + 8.325731325565e-17, + -1.6053355082845024, + -4.142221939420251e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6053355082839784, - 4.142217640011368e-06, - 1.0950130710968717, - 5.305968097591644e-17 + -1.6053355082845024, + 4.142221939420251e-06, + 1.0950130710969803, + -2.940846498051684e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5727603785095012, - 0.5974559685252874, - 0.5460727486164348, - 0.547444047085769, - 0.41618678367624984, - 0.5166312302519445 + 0.5727604430469219, + 0.597455636795812, + 0.5460726009968933, + 0.5474439472103756, + 0.4161867898842242, + 0.5166311337463111 ], [ - 0.5727603785095012, - 0.5974559685252874, - 0.5460727486164348, - 0.547444047085769, - 0.41618678367624984, - 0.5166312302519445 + 0.5727604430469219, + 0.597455636795812, + 0.5460726009968933, + 0.5474439472103756, + 0.4161867898842242, + 0.5166311337463111 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json index 5e1a143b1..bd7f02e8d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.83210928920082, - 2.3602113202705795e-16, - 13.743385816550306, - -0.5192704509377843, + 183.83210928920076, + 4.425396225507337e-16, + 13.743385816550314, + -0.519270450937783, 8.82263960019617, -0.7751952054723221, - 7.45772574136389, - 1.901738267080268, - 13.743385816550306, - 0.5192704509377843, - 162.894294819449, - 3.80584075393631e-16, - 4.9157250045124705, - 0.12033638515151787, - 3.5434336848602848, - 0.20319140033821803, + 7.457725741363894, + 1.9017382670802674, + 13.743385816550314, + 0.519270450937783, + 162.89429481944904, + 2.7142430183111665e-16, + 4.915725004512474, + 0.12033638515151639, + 3.543433684860287, + 0.20319140033821775, 8.82263960019617, 0.7751952054723221, - 4.9157250045124705, - -0.12033638515151787, + 4.915725004512474, + -0.12033638515151639, 156.44401144044454, - -5.664507168649392e-16, + -5.487491319629096e-16, 1.9172476219554668, - -0.1854662758371648, - 7.45772574136389, - -1.901738267080268, - 3.5434336848602848, - -0.20319140033821803, + -0.1854662758371666, + 7.457725741363894, + -1.9017382670802674, + 3.543433684860287, + -0.20319140033821775, 1.9172476219554668, - 0.1854662758371648, - 157.17507015029432, - 4.484401508514102e-16 + 0.1854662758371666, + 157.17507015029426, + 3.776338112432928e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.83877714475688, - 2.891258867331459e-16, - 12.95729222417911, - 1.0904298407156578, + 183.83877714475682, + 5.192464904595275e-16, + 12.957292224179106, + 1.090429840715659, 9.38717520633797, - 0.2914834775990022, - 7.364432765493249, - 0.925066094061312, - 12.95729222417911, - -1.0904298407156578, + 0.291483477599003, + 7.364432765493253, + 0.9250660940613137, + 12.957292224179106, + -1.090429840715659, 163.82449012902094, - -3.4223064143923395e-16, + -7.080633960811739e-16, 5.454224868520462, - 0.738613527338049, + 0.7386135273380501, 3.7279060019886407, - -1.4887229697287405, + -1.488722969728741, 9.38717520633797, - -0.2914834775990022, + -0.291483477599003, 5.454224868520462, - -0.738613527338049, - 159.6885554042734, - 7.080633960811739e-17, + -0.7386135273380501, + 159.68855540427333, + 3.0682747163517545e-16, 2.4741819545532224, - -0.06157100496604274, - 7.364432765493249, - -0.925066094061312, + -0.06157100496604187, + 7.364432765493253, + -0.9250660940613137, 3.7279060019886407, - 1.4887229697287405, + 1.488722969728741, 2.4741819545532224, - 0.06157100496604274, + 0.06157100496604187, 156.55058860435537, - 4.720422640541159e-16 + 2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json index 77cfe8534..21644f5e7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.2469769295825 + "Etot": -464.24697692958216 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.2469771423877 + "Etot": -464.2469771423888 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.24697716891313, - "delta_E": 2.1280526872863357e-07 + "Etot": -464.24697716891393, + "delta_E": 2.1280662216821303e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.2469771789383, - "delta_E": 2.6525578947262945e-08 + "Etot": -464.2469771789376, + "delta_E": 2.6524998901728945e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.2469771813964, - "delta_E": 1.0025023639582175e-08 + "Etot": -464.2469771813966, + "delta_E": 1.0023573525747056e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.1155707359373666 + "Etot": 2.115570711693112 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -19.607163199378324, - 2.0041800142563323e-15, - -4.481388220342458, - -7.626223244296974e-07, - -3.6888385757368893, - -5.433781526460447e-07, - -3.877876507398828, - -1.086573202320074e-06, + -19.60716326687059, + 7.164458719129873e-17, + -4.481388206113691, + -7.290864960438769e-07, + -3.688838595212985, + -4.967571173212056e-07, + -3.877876515496204, + 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-10.531759806386372, - 1.3353490686484537e-15, + -3.877876515496204, + 1.0468927822241215e-06, + -3.535578850313819, + 1.6946209863091413e-07, + -3.0343099059912038, + -8.476428541911789e-08, + -10.531759822717984, + 1.4237444270039995e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.03720954730030892, - -3.978271012105561e-17, - -1.605364423063427, - -4.143146153355962e-06, + -0.037209556052774075, + 2.0534938713036082e-17, + -1.6053644229481652, + -4.143150469249674e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.605364423063427, - 4.143146153355962e-06, - 1.0949949152689966, - 1.830610634321025e-16 + -1.6053644229481652, + 4.143150469249674e-06, + 1.0949949118993882, + 4.7450201797828714e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -19.607163199378324, - 1.0180486848584037e-15, - -4.481388220342455, - -7.626223251923184e-07, - -3.6888385757368862, - -5.43378153579289e-07, - -3.877876507398831, - -1.0865732029505434e-06, + -19.60716326687059, + -1.642103741426297e-16, + -4.481388206113691, + -7.290864954619476e-07, + -3.688838595212985, + -4.967571175266486e-07, + -3.877876515496201, + -1.046892781344913e-06, 0.0, 0.0, 0.0, 0.0, - -4.481388220342455, - 7.626223251923184e-07, - -17.884855847766953, - 4.095498105528355e-16, - -3.4278877020996026, - -2.4564666178354014e-07, - -3.5355788604825875, - -1.9351090127412506e-07, + -4.481388206113691, + 7.290864954619476e-07, + -17.88485579393387, + 4.967472262058119e-17, + -3.427887693752712, + -2.1471825217200507e-07, + -3.535578850313819, + -1.6946209823051747e-07, 0.0, 0.0, 0.0, 0.0, - -3.6888385757368862, - 5.43378153579289e-07, - -3.4278877020996026, - 2.4564666178354014e-07, - -10.525467869310464, - 2.0236153340230146e-16, - -3.0343099001485196, - 8.88532740226313e-08, + -3.688838595212985, + 4.967571175266486e-07, + -3.427887693752712, + 2.1471825217200507e-07, + -10.525467888887695, + -6.482793560624359e-16, + -3.0343099059912038, + 8.476428681781691e-08, 0.0, 0.0, 0.0, 0.0, - -3.877876507398831, - 1.0865732029505434e-06, - -3.5355788604825875, - 1.9351090127412506e-07, - -3.0343099001485196, - -8.88532740226313e-08, - -10.531759806386372, - 1.0625609066448413e-15, + -3.877876515496201, + 1.046892781344913e-06, + -3.535578850313819, + 1.6946209823051747e-07, + -3.0343099059912038, + -8.476428681781691e-08, + -10.531759822717984, + 1.4692954322690147e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.037209547300362356, - -2.6413993686080216e-19, - -1.6053644230634738, - -4.14314615332491e-06, + -0.03720955605291644, + -2.9977463145314817e-17, + -1.605364422948217, + -4.143150469251089e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.6053644230634738, - 4.14314615332491e-06, - 1.0949949152690008, - 4.747353209561791e-17 + -1.605364422948217, + 4.143150469251089e-06, + 1.0949949118994198, + -1.0103952442558178e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-pw2wan.json index 0a23a6cc7..ae77f3aa5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-w2kcp.json index c87ec395e..9e86a616d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann.json index 010fc5d7e..b79f1f3d0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann_preproc.json index bd19ea876..e25ede88a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-pw2wan.json index f20b3665e..2f4999af8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-w2kcp.json index caa5475a5..0a1def669 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann.json index 3425c755f..ea6581408 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann_preproc.json index b1636d8c6..fe1b899ef 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json index 4cc89c0d8..7953a6cfd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json index 46268a031..cdb0160c9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json index c43a22c55..84b0bfc36 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_16-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.41390110855887907, - 0.011494130770523841, - 0.0008777373912277105, - 0.007994188529169026, - 0.00040213641098800067, - 4.3270209577425134e-05, - 0.0005096716129599189, - 0.2926057346312151, - 0.0014187666454278576, - 0.00048276046163236026, - 0.0007521289987266009, - -0.00041988607471107875, - 0.00016683325289853078, - 0.0005180302577182485, - 0.21714598920909617, - 0.002521381401171715, - 0.0008177982903918538, - -0.0008130194959736704, - -0.0003057278396278166, - 8.602651294304808e-05, - 0.00020911265150117645, - 0.1350699052272285, - 0.00018062583403311483, - 0.0004805440301051681, - -0.001060893824163227, - -0.0002008818183910552, - 4.336550848140684e-05, - 8.712193465486087e-05, - 0.1044376458522988, - 0.0009053042482435607, - 0.0004022181019866437, - -0.0006316309372060097, - -0.00010117214660760374, - 1.847613898794203e-05, - 3.2174666425351055e-05, - 0.0766682424703294, - 0.0004135839759382249, - 0.0002476793468470445, - -0.00042917828741934565, - -5.4404410604202124e-05, - 8.230571540323285e-06, - 1.2328157017498097e-05, - 0.2068564547632603, - 0.009913853057234245, - 0.0003945558380723376, - 8.505009043025722e-05, - 0.0012010943948007299, - 0.0008242497242442571, - 0.0005378907043425358, - 0.15351048929532146, - 0.004236170923213732, - 0.0005856490136427061, - -5.801334032464133e-05, - 0.000763037988964588, - 0.00042566183251286087, - 0.00021890995345056108, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json index a876bde5d..39f0a58a3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.7572170344527 + "Etot": -462.75721703445254 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.891977525537058 + "Etot": 6.891977525544405 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -26.509065413499304, - 1.7577959083348695e-15, - -3.881223228143606, - -8.069959935534741e-08, - -3.8383137777532967, - 7.168159630113378e-08, - -3.9443512008244066, - -1.5501507864456974e-07, + -26.509065369731005, + 8.65825019315357e-16, + -3.8812232452313125, + -8.051951337290448e-08, + -3.838313695945648, + 7.205656130911957e-08, + 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-438.1385685813291, "odd_energy": 0.0, "homo_energy": 2.0766, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.0366 ] ], - "lambda_ii": -28.230527314525407, + "lambda_ii": -28.230527270980936, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -435.02214309340974 + "Etot": -435.0221431403788 }, { "iteration": 2, "eff iteration": 2, - "Etot": -437.77481826318683 + "Etot": -437.7748183041865 }, { "iteration": 3, "eff iteration": 3, - "Etot": -438.08111225568507, - "delta_E": 2.7526751697772918 + "Etot": -438.0811122961185, + "delta_E": 2.752675163807658 }, { "iteration": 4, "eff iteration": 4, - "Etot": -438.1289959548065, - "delta_E": 0.3062939924983218 + "Etot": -438.12899599518084, + "delta_E": 0.30629399193210727 }, { "iteration": 5, "eff iteration": 5, - "Etot": -438.1365823021372, - "delta_E": 0.047883699121234115 + "Etot": -438.13658234249164, + "delta_E": 0.0478836990622616 }, { "iteration": 6, "eff iteration": 6, - "Etot": 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-3.1070469068682796, + 3.1402535113457053e-09, + -3.3232217902112153, + 8.775525962654273e-08, + -4.433857302444212, + -1.4325286203767883e-07, + -3.1070469068682796, + -3.1402535113457053e-09, + -18.04029111936929, + 1.3849267673919288e-15, + -2.0879336853186348, + -5.1613529890246775e-08, + -4.557535134836922, + 2.2787318589084782e-07, + -3.3232217902112153, + -8.775525962654273e-08, + -2.0879336853186348, + 5.1613529890246775e-08, + -18.213678817250898, + 1.5837416678644181e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json index f64f6aa88..21b67a207 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -439.16734034783957, + "energy": -439.16734027709003, "odd_energy": 0.0, "homo_energy": 1.7066, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.8951 ] ], - "lambda_ii": -27.115787469130126, + "lambda_ii": -27.115787545114298, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -436.26775694056596 + "Etot": -436.26775685900253 }, { "iteration": 2, "eff iteration": 2, - "Etot": -438.8328005171102 + "Etot": -438.8328004458395 }, { "iteration": 3, "eff iteration": 3, - "Etot": -439.11511450099346, - "delta_E": 2.565043576544143 + "Etot": -439.1151144308256, + "delta_E": 2.5650435868367674 }, { "iteration": 4, "eff iteration": 4, - "Etot": -439.1591660560297, - "delta_E": 0.2823139838832499 + "Etot": -439.1591659859737, + "delta_E": 0.2823139849863178 }, { "iteration": 5, "eff iteration": 5, - "Etot": -439.1657522606949, - "delta_E": 0.04405155503620261 + "Etot": -439.16575219065084, + "delta_E": 0.044051555148055005 }, { "iteration": 6, "eff iteration": 6, - "Etot": -439.1670444723773, - "delta_E": 0.0065862046653565815 + "Etot": -439.16704440233895, + "delta_E": 0.006586204677054212 }, { "iteration": 7, "eff iteration": 7, - "Etot": -439.16724416536545, - "delta_E": 0.0012922116822170653 + "Etot": -439.1672440953275, + "delta_E": 0.0012922116881142075 }, { "iteration": 8, "eff iteration": 8, - "Etot": -439.1673108314134, - "delta_E": 0.00019969298811674079 + "Etot": -439.16731076138245, + "delta_E": 0.00019969298860011294 }, { "iteration": 9, "eff iteration": 9, - "Etot": -439.1673356104603, - "delta_E": 6.666604815503774e-05 + "Etot": -439.1673355404335, + "delta_E": 6.666605482556019e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -439.1673394397073, - "delta_E": 2.4779046859669453e-05 + "Etot": -439.1673393696823, + "delta_E": 2.4779051113336655e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -439.1673397049837, - "delta_E": 3.829246869148795e-06 + "Etot": -439.1673396349582, + "delta_E": 3.829248802634083e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -439.167340004313, - "delta_E": 2.6527638108908934e-07 + "Etot": -439.16733993428807, + "delta_E": 2.65275994392067e-07 }, { "iteration": 13, "eff iteration": 13, - "Etot": -439.16734033641626, - "delta_E": 2.9932930760624117e-07 + "Etot": -439.16734026639074, + "delta_E": 2.9932969430324444e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -27.35332131229643, - 6.643041081671648e-16, - -4.3613784970743616e-05, - -9.17674591889335e-13, - -3.554906706769495, - 7.970120892967875e-08, - -3.656027735835985, - -1.453938328279074e-07, - -4.3613784970743616e-05, - 9.17674591889335e-13, - -0.00027115787469130133, - 7.969245856987569e-21, 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9.507187059276166e-16, + -2.3013197546476203, + -1.6816363501162726e-08, + -3.6560277697589147, + 1.4506252414240106e-07, + -4.30792770566158, + -1.0167718725206157e-07, + -2.3013197546476203, + 1.6816363501162726e-08, + -17.410756353025683, + 1.113037159484138e-15 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -27.87972445960171, - 1.3597015384740976e-15, - -4.440582942210891, - -8.135828856015954e-08, - -3.3774222335061195, - 7.957502915768026e-08, - -3.472806912974793, - -1.374513752175643e-07, - -4.440582942210891, - 8.135828856015954e-08, - -33.637189355295774, - 1.5359394492374409e-15, - -4.149665866373406, - -3.754383462893001e-08, - -4.438989431235328, - 1.591024001561449e-07, - -3.3774222335061195, - -7.957502915768026e-08, - -4.149665866373406, - 3.754383462893001e-08, - -17.935038153046783, - -1.1368711182245218e-16, - -2.1262595856935915, - -9.933521520310202e-09, - -3.472806912974793, - 1.374513752175643e-07, - -4.438989431235328, - -1.591024001561449e-07, - -2.1262595856935915, - 9.933521520310202e-09, - -18.112687664576146, - 9.243823335940939e-16 + -27.87972441742507, + 7.662153394018455e-16, + -4.440582934183271, + -8.225515686590357e-08, + -3.377422140228592, + 7.992734018621708e-08, + -3.47280694221259, + -1.3714343735380968e-07, + -4.440582934183271, + 8.225515686590357e-08, + -33.63718944392837, + 9.286744893972538e-17, + -4.149665924047955, + -3.662922838294531e-08, + -4.438989358413169, + 1.5998867064575903e-07, + -3.377422140228592, + -7.992734018621708e-08, + -4.149665924047955, + 3.662922838294531e-08, + -17.93503815923349, + -2.3136565157193056e-17, + -2.1262595655623615, + -9.9615234000984e-09, + -3.47280694221259, + 1.3714343735380968e-07, + -4.438989358413169, + -1.5998867064575903e-07, + -2.1262595655623615, + 9.9615234000984e-09, + -18.112687623883573, + 2.2466277711110583e-17 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json index 173cd7aa9..2104a9358 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -449.12541363794486, + "energy": -449.12541361073346, "odd_energy": 0.0, "homo_energy": 0.5704, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.1104 ] ], - "lambda_ii": -16.682301515730703, + "lambda_ii": -16.68230156611239, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -446.23551066848967 + "Etot": -446.2355106269387 }, { "iteration": 2, "eff iteration": 2, - "Etot": -448.7352085385782 + "Etot": -448.7352085102566 }, { "iteration": 3, "eff iteration": 3, - "Etot": -449.0651525771948, - "delta_E": 2.4996978700886108 + "Etot": -449.0651525509249, + "delta_E": 2.499697883317697 }, { "iteration": 4, "eff iteration": 4, - "Etot": -449.1168003602026, - "delta_E": 0.3299440386166085 + "Etot": -449.116800333902, + "delta_E": 0.3299440406685101 }, { "iteration": 5, "eff iteration": 5, - "Etot": -449.1236022752948, - "delta_E": 0.05164778300793474 + "Etot": -449.12360224888636, + "delta_E": 0.05164778297700083 }, { "iteration": 6, "eff iteration": 6, - "Etot": -449.1250262381649, - "delta_E": 0.006801915092142557 + "Etot": -449.1250262117258, + "delta_E": 0.006801914984254045 }, { "iteration": 7, "eff iteration": 7, - "Etot": -449.1252771911597, - "delta_E": 0.0014239628700311578 + "Etot": -449.1252771647202, + "delta_E": 0.0014239628394820802 }, { "iteration": 8, "eff iteration": 8, - "Etot": -449.12538128199697, - "delta_E": 0.0002509529947910342 + "Etot": -449.12538125555676, + "delta_E": 0.0002509529945976864 }, { "iteration": 9, "eff iteration": 9, - "Etot": -449.12540760137307, - "delta_E": 0.000104090837366279 + "Etot": -449.12540757493315, + "delta_E": 0.00010409083639953472 }, { "iteration": 10, "eff iteration": 10, - "Etot": -449.12541201470174, - "delta_E": 2.631937614350019e-05 + "Etot": -449.1254119882621, + "delta_E": 2.6319376433522926e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -449.12541318491617, - "delta_E": 4.413328456718825e-06 + "Etot": -449.1254131584756, + "delta_E": 4.413328940090147e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -449.1254133621499, - "delta_E": 1.170214506171259e-06 + "Etot": -449.1254133357108, + "delta_E": 1.1702135394286964e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -449.1254134884423, - "delta_E": 1.7723378300329807e-07 + "Etot": -449.12541346200015, + "delta_E": 1.7723523311713103e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -27.35053134023094, - 1.9728413694772933e-15, - -3.7732030661747467, - -9.049894897771601e-08, - -4.270444164235893e-05, - 8.523506318448624e-13, - -3.723522035417804, - -1.681478592439893e-07, - -3.7732030661747467, - 9.049894897771601e-08, - -26.382187356627966, - 1.0635202863608698e-15, - -4.019533116505408e-05, - -1.7019414990285126e-13, - -3.6248063507931687, - 1.0419068648919809e-07, - -4.270444164235893e-05, - -8.523506318448624e-13, - -4.019533116505408e-05, - 1.7019414990285126e-13, - -0.00016682301515730716, - -4.718042028100087e-21, - -3.1137147401282963, - -2.7349727025292476e-08, - -3.723522035417804, - 1.681478592439893e-07, - -3.6248063507931687, - -1.0419068648919809e-07, - -3.1137147401282963, - 2.7349727025292476e-08, - -17.28803314985829, - 1.135599352517443e-15 + -27.350531283461113, + 6.310099049974598e-16, + -3.7732030801319962, + -9.030772704909352e-08, + -4.2704440766539915e-05, + 8.554871380030414e-13, + -3.7235220718713493, + -1.6778294255939998e-07, + -3.7732030801319962, + 9.030772704909352e-08, + -26.382187404520874, + -3.543507543528485e-16, + -4.0195331823702146e-05, + -1.6789048444566097e-13, + -3.624806298922219, + 1.0447965120410942e-07, + -4.2704440766539915e-05, + -8.554871380030414e-13, + -4.0195331823702146e-05, + 1.6789048444566097e-13, + -0.00016682301566112384, + 6.5170244561178785e-21, + -3.1137147265200547, + -2.7299276517642643e-08, + -3.7235220718713493, + 1.6778294255939998e-07, + -3.624806298922219, + -1.0447965120410942e-07, + -3.1137147265200547, + 2.7299276517642643e-08, + -17.28803309156075, + 2.1698512949572928e-15 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -28.08224704259246, - 5.221752250104104e-16, - -3.675053258107671, - -9.650244280602026e-08, - -4.470844392660454, - 2.5093462025967837e-08, - -3.600775617623779, - -1.7087694488920567e-07, - -3.675053258107671, - 9.650244280602026e-08, - -27.106279147128678, - 1.3979957069445782e-15, - -4.242557841689219, - 1.7808298315792338e-08, - -3.502040810644601, - 1.0589685954260518e-07, - -4.470844392660454, - -2.5093462025967837e-08, - -4.242557841689219, - -1.7808298315792338e-08, - -22.44515607457359, - 7.260352207856702e-16, - -3.3195205178448672, - -3.843271214671039e-08, - -3.600775617623779, - 1.7087694488920567e-07, - -3.502040810644601, - -1.0589685954260518e-07, - -3.3195205178448672, - 3.843271214671039e-08, - -18.20179265794471, - 1.5391099528619766e-15 + -28.082246982896777, + 8.693435388424304e-16, + -3.6750532660345323, + -9.631076169690413e-08, + -4.470844307543389, + 2.50291997818249e-08, + -3.600775648094507, + -1.7052245344401615e-07, + -3.6750532660345323, + 9.631076169690413e-08, + -27.106279190823095, + 1.6270124263204275e-16, + -4.2425579000347575, + 1.7639247610683464e-08, + -3.502040752822481, + 1.0617408025672529e-07, + -4.470844307543389, + -2.50291997818249e-08, + -4.2425579000347575, + -1.7639247610683464e-08, + -22.445156120293976, + 1.6246068283986498e-15, + -3.319520490966069, + -3.817327120594527e-08, + -3.600775648094507, + 1.7052245344401615e-07, + -3.502040752822481, + -1.0617408025672529e-07, + -3.319520490966069, + 3.817327120594527e-08, + -18.20179260306809, + 1.1664403405488017e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json index 9248ab3c7..1bb619a65 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -448.8859137993359, + "energy": -448.8859138537587, "odd_energy": 0.0, "homo_energy": -15.4671, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.1022 ] ], - "lambda_ii": -17.001344665168943, + "lambda_ii": -17.00134460130826, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -445.97067526785776 + "Etot": -445.9706753426613 }, { "iteration": 2, "eff iteration": 2, - "Etot": -448.49374832959575 + "Etot": -448.4937483872066 }, { "iteration": 3, "eff iteration": 3, - "Etot": -448.8254587945587, - "delta_E": 2.5230730617379598 + "Etot": -448.8254588498147, + "delta_E": 2.5230730445453995 }, { "iteration": 4, "eff iteration": 4, - "Etot": -448.8772426880014, - "delta_E": 0.3317104649631415 + "Etot": -448.87724274327746, + "delta_E": 0.3317104626078602 }, { "iteration": 5, "eff iteration": 5, - "Etot": -448.88408999145844, - "delta_E": 0.05178389344269391 + "Etot": -448.8840900468404, + "delta_E": 0.05178389346289836 }, { "iteration": 6, "eff iteration": 6, - "Etot": -448.8855235991617, - "delta_E": 0.006847303457001183 + "Etot": -448.88552365457883, + "delta_E": 0.0068473035629563255 }, { "iteration": 7, "eff iteration": 7, - "Etot": -448.8858445873653, - "delta_E": 0.0014336077033088085 + "Etot": -448.88584464278756, + "delta_E": 0.0014336077384015616 }, { "iteration": 8, "eff iteration": 8, - "Etot": -448.8858908680775, - "delta_E": 0.00032098820349805274 + "Etot": -448.88589092350105, + "delta_E": 0.0003209882087184479 }, { "iteration": 9, "eff iteration": 9, - "Etot": -448.88590787328974, - "delta_E": 4.6280712128751446e-05 + "Etot": -448.88590792871065, + "delta_E": 4.628071338551737e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -448.8859090490395, - "delta_E": 1.7005212227012976e-05 + "Etot": -448.88590910446123, + "delta_E": 1.7005209616808056e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -448.8859133013709, - "delta_E": 1.175749784028628e-06 + "Etot": -448.8859133567918, + "delta_E": 1.1757507507711906e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -448.8859136523237, - "delta_E": 4.2523315016536856e-06 + "Etot": -448.88591370774407, + "delta_E": 4.252330438236887e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -27.327818051752615, - 1.5490172150255177e-15, - -3.7574900885150315, - -6.397975930686214e-08, - -3.605240732568217, - 8.7668172824961e-08, - -4.386344900374255e-05, - -1.7589975705846623e-12, - -3.7574900885150315, - 6.397975930686214e-08, - -26.360190046806373, - 2.327196225342636e-15, - -3.376252665404674, - -2.2319943681062095e-08, - -4.26614611728085e-05, - 1.1428889596240396e-12, - -3.605240732568217, - -8.7668172824961e-08, - -3.376252665404674, - 2.2319943681062095e-08, - -17.07743170911075, - 1.2112014019634438e-15, - -3.100929134481091e-05, - -3.1610372279845897e-13, - -4.386344900374255e-05, - 1.7589975705846623e-12, - -4.26614611728085e-05, - 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1.2559877069178547e-15, - -3.6322766872640897, - -5.336197346396388e-08, - -3.4667786553954967, - 9.422128312449995e-08, - -4.5557668912001015, - -1.301767434437785e-07, - -3.6322766872640897, - 5.336197346396388e-08, - -27.076944680629616, - 2.3896500144743773e-15, - -3.23948922747666, - -2.7937475899641684e-08, - -4.44092777622796, - 6.765880029292735e-08, - -3.4667786553954967, - -9.422128312449995e-08, - -3.23948922747666, - 2.7937475899641684e-08, - -18.00493606686819, - 8.572548544453233e-16, - -3.27664808895262, - -2.412412833324065e-08, - -4.5557668912001015, - 1.301767434437785e-07, - -4.44092777622796, - -6.765880029292735e-08, - -3.27664808895262, - 2.412412833324065e-08, - -22.7420539391552, - 4.905365923297096e-16 + -28.046404240978166, + -3.4185398036523076e-16, + -3.632276716817514, + -5.3170972211521224e-08, + -3.4667785848689663, + 9.46183369273705e-08, + -4.555766924724997, + -1.3028477534686882e-07, + -3.632276716817514, + 5.3170972211521224e-08, + 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aadb9f6a7..b70c97631 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.3961 ] ], - "lambda_ii": -1.7504265327351523, + "lambda_ii": -1.7504265327368316, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.9729980472216 + "Etot": -463.97299804722377 }, { "iteration": 2, "eff iteration": 2, - "Etot": -463.9881841592993 + "Etot": -463.98818415929884 }, { "iteration": 3, "eff iteration": 3, - "Etot": -463.9915521897215, - "delta_E": 0.015186112077684857 + "Etot": -463.9915521897218, + "delta_E": 0.01518611207497787 }, { "iteration": 4, "eff iteration": 4, - "Etot": -463.9924999211789, - "delta_E": 0.0033680304223906742 + "Etot": -463.9924999211786, + "delta_E": 0.003368030423164022 }, { "iteration": 5, "eff iteration": 5, - "Etot": -463.9927874725086, - "delta_E": 0.000947731457288616 + "Etot": -463.9927874725083, + "delta_E": 0.000947731456611896 }, { "iteration": 6, "eff iteration": 6, - "Etot": -463.99287621120476, - "delta_E": 0.00028755132961490876 + "Etot": -463.9928762112037, + "delta_E": 0.0002875513298082457 }, { "iteration": 7, "eff iteration": 7, - "Etot": -463.99290190355526, - "delta_E": 8.873869613341552e-05 + "Etot": -463.9929019035539, + "delta_E": 8.873869526334785e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -463.99290869711757, - "delta_E": 2.5692350594792568e-05 + "Etot": -463.9929086971167, + "delta_E": 2.5692350401443986e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -463.9929111983297, - "delta_E": 6.793562417117131e-06 + "Etot": -463.99291119832833, + "delta_E": 6.793562610465714e-06 }, { "iteration": 10, "eff iteration": 10, - "Etot": -463.9929117982705, - "delta_E": 2.501212027279819e-06 + "Etot": -463.9929117982691, + "delta_E": 2.5012116405827885e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -463.99291230220166, - "delta_E": 5.999407091912537e-07 + "Etot": -463.9929123022, + "delta_E": 5.999409025397825e-07 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -19.840378530531368, - 7.874708613163042e-16, - -3.849141174010705, - -8.040977892056215e-08, - -3.804605759804189, - 7.261537696443078e-08, - -3.916680260251665, - -1.5167939939512897e-07, - -0.01789727865934969, - -8.29537444948133e-07, - -3.849141174010705, - 8.040977892056215e-08, - -19.25646376231131, - -6.737929246145817e-16, - -3.6154775590579455, - -1.1524174627328531e-08, - -3.86281545201567, - 9.765066188284825e-08, - 0.008320257630385262, - 4.483497238813126e-08, - -3.804605759804189, - -7.261537696443078e-08, - -3.6154775590579455, - 1.1524174627328531e-08, - -10.09590678489023, - 1.3826765697363708e-15, - -2.7656636085876207, - -2.7026385071550438e-08, - -0.018831475942459475, - 7.902501148639685e-07, - -3.916680260251665, - 1.5167939939512897e-07, - -3.86281545201567, - 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-2.770680794630558, + -2.718907661161074e-08, + -3.912587053962866, + 1.5207095323210733e-07, + -3.877963185260132, + -9.849964822880972e-08, + -2.770680794630558, + 2.718907661161074e-08, + -10.282974058539923, + 1.912704299736594e-15 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json index e625aa0f6..69bddef3f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 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+124,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -460.9299312798597, + "energy": -460.9299312825808, "odd_energy": 1.8272857525013455, "homo_energy": -11.7997, "lumo_energy": -1.063, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -460.92993128075443 + "Etot": -460.92993128125426 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.891459126128659 + "Etot": 2.891459126133829 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -25.743217810311574, - 1.530293565003505e-15, - -4.183155890889184, - -9.071581230253212e-08, - -4.159922439447383, - 8.775028252697547e-08, - -4.269751392900904, - -1.7806418001015978e-07, + -25.7432177637401, + 8.87477977860847e-16, + -4.183155900101527, + -9.061497912569535e-08, + -4.159922354289304, + 8.809073615274021e-08, + -4.269751427154826, + -1.777646340801596e-07, 0.0, 0.0, 0.0, 0.0, - -4.183155890889184, - 9.071581230253212e-08, - -24.627909898956506, - 1.2216859792672126e-15, - -3.9180544226702416, - 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-682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json index 1dcddbad8..89fcbaed8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.5995 ] ], - "lambda_ii": 0.9162148673828582, + "lambda_ii": 0.9162148673809513, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.99369063538467 + "Etot": -461.9936906353784 }, { "iteration": 2, "eff iteration": 2, - "Etot": 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- "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json index 51df8c7fc..37d659dd8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 184.06140543592403, - 3.540316980405868e-16, - 13.953267001842553, - -0.526504711457484, + 184.061405435924, + 6.490581130744094e-16, + 13.953267001842562, + -0.5265047114574838, 8.964799324229322, - -0.7755634513489927, + -0.7755634513489946, 7.506827796533762, - 1.8616603274655394, - 6.209456989633018, - -1.1065508603043293, - 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"kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json index 24e4c3865..049c3a407 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-calc_alpha-orbital_6-pz_print.json @@ -124,7 +124,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -460.9299312798597, + "energy": -460.9299312825808, "odd_energy": 1.8272857525013455, "homo_energy": -11.7997, "lumo_energy": -1.063, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -460.92993128075443 + "Etot": -460.92993128125426 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.891459126128659 + "Etot": 2.891459126133829 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -25.743217810311574, - 1.530293565003505e-15, - -4.183155890889184, - -9.071581230253212e-08, - -4.159922439447383, - 8.775028252697547e-08, - -4.269751392900904, - -1.7806418001015978e-07, + -25.7432177637401, + 8.87477977860847e-16, + -4.183155900101527, + -9.061497912569535e-08, + -4.159922354289304, + 8.809073615274021e-08, + -4.269751427154826, + -1.777646340801596e-07, 0.0, 0.0, 0.0, 0.0, - -4.183155890889184, - 9.071581230253212e-08, - -24.627909898956506, - 1.2216859792672126e-15, - -3.9180544226702416, - -2.3198445191592662e-08, - -4.149597951854116, - 1.186028220758771e-07, + -4.183155900101527, + 9.061497912569535e-08, + -24.62790997993257, + -9.298161321409759e-17, + -3.9180544848986907, + -2.293255862502052e-08, + -4.149597909885684, + 1.1882901245764476e-07, 0.0, 0.0, 0.0, 0.0, - -4.159922439447383, - -8.775028252697547e-08, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json index 532687681..f4dc510b5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.7447143835292955 + "Etot": 5.744714513099566 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -26.34963024615831, - 1.6001640816874701e-15, - -3.881223228143606, - -8.069959917610576e-08, - -3.8383137777532967, - 7.168159656680129e-08, - -3.944351200824412, - -1.550150784793705e-07, + -26.349625675584345, + 9.732084714976205e-16, + -3.8812232452313156, + -8.051951397750396e-08, + -3.8383136959456543, + 7.205656156608877e-08, + -3.944351235109294, + -1.5467956865064746e-07, 0.0, 0.0, 0.0, 0.0, - -3.881223228143606, - 8.069959917610576e-08, - 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7.04202915842101e-06, + 1.490840233061878, + 1.0175242089599127e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5846518942292092, - 0.5934637586724063, - 0.5512419090688299, - 0.5557089809777743, - 0.3986085521571869, - 0.4479281876734535 + 0.5846514584418039, + 0.5934639068935145, + 0.5512413621817647, + 0.555708725439797, + 0.39860856085055973, + 0.44792821442778413 ], [ - 0.5846518942292092, - 0.5934637586724063, - 0.5512419090688299, - 0.5557089809777743, - 0.3986085521571869, - 0.4479281876734535 + 0.5846514584418039, + 0.5934639068935145, + 0.5512413621817647, + 0.555708725439797, + 0.39860856085055973, + 0.44792821442778413 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json index 038de6f3f..64782b5c6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.890764777726, - 4.484401508514102e-16, - 13.777669495867721, - -0.5239144978735951, - 8.842410452974597, - -0.7808721274640694, - 7.412017537293052, - 1.8647619083233635, - 13.777669495867721, - 0.5239144978735951, - 162.9373449002641, - -1.2450114714427306e-15, + 5.723512451656156e-16, + 13.777669495867723, + -0.5239144978735957, + 8.842410452974594, + -0.78087212746407, + 7.412017537293055, + 1.8647619083233624, + 13.777669495867723, + 0.5239144978735957, + 162.93734490026415, + -1.4633310185677592e-15, 4.841987455583799, - 0.13309021264749396, - 3.5191679848912503, - 0.20036091458330402, - 8.842410452974597, - 0.7808721274640694, + 0.13309021264749227, + 3.5191679848912534, + 0.2003609145833025, + 8.842410452974594, + 0.78087212746407, 4.841987455583799, - -0.13309021264749396, + -0.13309021264749227, 156.48651615306667, - -2.1241901882435215e-16, - 1.9673835516877347, - -0.20256332463982157, - 7.412017537293052, - -1.8647619083233635, - 3.5191679848912503, - -0.20036091458330402, - 1.9673835516877347, - 0.20256332463982157, - 157.30204448778454, - 4.484401508514102e-16 + -5.428486036622332e-16, + 1.9673835516877325, + -0.20256332463982307, + 7.412017537293055, + -1.8647619083233624, + 3.5191679848912534, + -0.2003609145833025, + 1.9673835516877325, + 0.20256332463982307, + 157.30204448778449, + 0.0 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.85185134212563, - -1.7701584902029344e-17, - 12.954189137179057, - 1.0990228358583318, - 9.390235906336656, + 183.8518513421256, + 5.900528300676449e-17, + 12.954189137179055, + 1.0990228358583332, + 9.390235906336653, 0.3082477485304138, 7.372448775356636, - 0.9152049505122657, - 12.954189137179057, - -1.0990228358583318, + 0.9152049505122665, + 12.954189137179055, + -1.0990228358583332, 163.82842080028556, - -4.867935848058069e-16, - 5.501379208538727, - 0.7398036477857448, - 3.7465358854391746, + -9.440845281082317e-17, + 5.50137920853873, + 0.7398036477857429, + 3.7465358854391777, -1.5125318340959875, - 9.390235906336656, + 9.390235906336653, -0.3082477485304138, - 5.501379208538727, - -0.7398036477857448, - 159.63536806714092, - 1.6521479241894055e-16, - 2.4832482419200526, - -0.020805048422207362, + 5.50137920853873, + -0.7398036477857429, + 159.63536806714086, + -2.3602113202705795e-16, + 2.483248241920052, + -0.020805048422205735, 7.372448775356636, - -0.9152049505122657, - 3.7465358854391746, + -0.9152049505122665, + 3.7465358854391777, 1.5125318340959875, - 2.4832482419200526, - 0.020805048422207362, + 2.483248241920052, + 0.020805048422205735, 156.47761036575523, - -5.900528300676449e-17 + 1.6521479241894055e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json index 77400a762..43df0a707 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.7572170344527 + "Etot": -462.75721703445254 }, { "iteration": 2, "eff iteration": 2, - "Etot": -462.75721734624517 + "Etot": -462.7572173462449 }, { "iteration": 3, "eff iteration": 3, - "Etot": -462.75721740189977, - "delta_E": 3.1179255264828647e-07 + "Etot": -462.757217401899, + "delta_E": 3.1179245597402206e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -462.75721742450185, - "delta_E": 5.5654498925685306e-08 + "Etot": -462.75721742450105, + "delta_E": 5.565401555440676e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -462.7572174289215, - "delta_E": 2.2602247629071205e-08 + "Etot": -462.7572174289239, + "delta_E": 2.2602054280559782e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -462.7572174298478, - "delta_E": 4.4194635983325704e-09 + "Etot": -462.7572174298486, + "delta_E": 4.422943871537076e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.890057000751593 + "Etot": 2.8900570554900127 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -20.27754208530754, - 8.365271509756384e-16, - -3.8812389029339665, - -8.06982093497581e-08, - -3.8383543423139814, - 7.170000896489645e-08, - -3.9443937479166693, - -1.5503186664531628e-07, + -20.277542025708218, + 8.663025757678842e-16, + -3.8812389202595745, + -8.051811093324675e-08, + -3.8383542601907976, + 7.20749509171684e-08, + -3.944393781899492, + -1.5469637799046256e-07, 0.0, 0.0, 0.0, 0.0, - -3.8812389029339665, - 8.06982093497581e-08, - -19.385203202881726, - 1.4973039105667111e-15, - -3.5938816111403304, - -9.642144225920298e-09, - -3.8270608796998675, - 9.706965118000158e-08, + -3.8812389202595745, + 8.051811093324675e-08, + -19.38520324924669, + -9.432758738767323e-17, + -3.5938816721160753, + -9.346600025021548e-09, + -3.8270608322402646, + 9.733265838875704e-08, 0.0, 0.0, 0.0, 0.0, - -3.8383543423139814, - -7.170000896489645e-08, - -3.5938816111403304, - 9.642144225920298e-09, - -10.269653784456604, - 1.052288581030004e-15, - -2.732000354791322, - -2.8329469996668612e-08, + -3.8383542601907976, + -7.20749509171684e-08, + -3.5938816721160753, + 9.346600025021548e-09, + -10.269653792170937, + 1.0879368708947709e-15, + -2.732000343352255, + -2.8355178083594567e-08, 0.0, 0.0, 0.0, 0.0, - -3.9443937479166693, - 1.5503186664531628e-07, - -3.8270608796998675, - -9.706965118000158e-08, - -2.732000354791322, - 2.8329469996668612e-08, - -10.47970703793983, - -1.5525270236744006e-15, + -3.944393781899492, + 1.5469637799046256e-07, + -3.8270608322402646, + -9.733265838875704e-08, + -2.732000343352255, + 2.8355178083594567e-08, + -10.479706964630601, + 6.95697269088264e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.045487773253029745, - 7.100021573326937e-17, - -1.6122596974150072, - -7.043445015995077e-06, + -0.045487754695684085, + -8.062626790246214e-18, + -1.6122596961742583, + -7.0434392605894205e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.6122596974150072, - 7.043445015995077e-06, - 1.4905162736288038, - -6.158805839023795e-17 + -1.6122596961742583, + 7.0434392605894205e-06, + 1.4905162824408256, + -3.1634668330775094e-18 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -20.27754208530754, - 9.987214295004875e-16, - -3.8812389029339665, - -8.06982095759289e-08, - -3.8383543423139836, - 7.170000780976759e-08, - -3.944393747916664, - -1.550318652562207e-07, + -20.27754202570821, + 8.255502514930036e-16, + -3.8812389202595776, + -8.051811095793977e-08, + -3.8383542601908003, + 7.207495081645828e-08, + -3.944393781899489, + -1.5469637720181917e-07, 0.0, 0.0, 0.0, 0.0, - -3.8812389029339665, - 8.06982095759289e-08, - -19.385203202881733, - 1.4479708592006314e-15, - -3.5938816111403304, - -9.642144518002742e-09, - -3.8270608796998675, - 9.706965205190753e-08, + -3.8812389202595776, + 8.051811095793977e-08, + -19.38520324924669, + -5.449078372594764e-16, + -3.593881672116073, + -9.346599733147975e-09, + -3.8270608322402673, + 9.733265938626281e-08, 0.0, 0.0, 0.0, 0.0, - -3.8383543423139836, - -7.170000780976759e-08, - -3.5938816111403304, - 9.642144518002742e-09, - -10.269653784456604, - 7.058031820411331e-16, - -2.7320003547913245, - -2.8329468794358432e-08, + -3.8383542601908003, + -7.207495081645828e-08, + -3.593881672116073, + 9.346599733147975e-09, + -10.269653792170931, + 1.401878811612453e-15, + -2.732000343352257, + -2.8355178397629696e-08, 0.0, 0.0, 0.0, 0.0, - -3.944393747916664, - 1.550318652562207e-07, - -3.8270608796998675, - -9.706965205190753e-08, - -2.7320003547913245, - 2.8329468794358432e-08, - -10.479707037939843, - -3.643796811213615e-16, + -3.944393781899489, + 1.5469637720181917e-07, + -3.8270608322402673, + -9.733265938626281e-08, + -2.732000343352257, + 2.8355178397629696e-08, + -10.479706964630607, + 5.187259929789179e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.04548777325296993, - 7.204080272377224e-17, - -1.6122596974150234, - -7.043445015956502e-06, + -0.04548775469579168, + -2.3361539905290517e-17, + -1.6122596961744047, + -7.043439260599025e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.6122596974150234, - 7.043445015956502e-06, - 1.4905162736288287, - 7.99199889984299e-17 + -1.6122596961744047, + 7.043439260599025e-06, + 1.4905162824406322, + -9.213237011671458e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-pw2wan.json index 35ab7368b..a630e8f31 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-w2kcp.json index 4ffb4e99d..178f7815d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann.json index 52adb5940..8be90f76b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann.json @@ -153,7 +153,7 @@ 0.35075987, 0.37219361, 0.50216222, - 0.49880286 + 0.49880287 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann_preproc.json index 8b1bb9c0f..9cc671110 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-pw2wan.json index b50de0289..dfcece73e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-w2kcp.json index 952358333..7d9c12e69 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann.json index bf2e1422a..f4d38fe95 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann_preproc.json index 71eb3e9fc..816924efa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json index 61994aee2..d061ffed1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json index b77eb1653..246d516ec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json index 98098a1a3..2a6612abf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_17-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.415442291312913, - 0.03977254145393038, - 0.011684148889740342, - 0.0021555425855671476, - 0.0019736270579840407, - 0.0005313723230667307, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json index 33d9de605..3f0705923 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.591346344290071 + "Etot": 6.591346344288711 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.530940435802716, - 8.767184901933069e-17, - -4.812792218294871, - 5.097019422292394e-07, - -3.325230047763423, - -3.2951388174198926e-07, - -3.461098662816298, - 6.519166881933021e-07, + -22.530940067349242, + 5.621206338531206e-16, + -4.812792189277226, + 4.0457351532648395e-07, + -3.325230900408068, + -1.9575593952790025e-07, + 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-444.33847463890334, "odd_energy": 0.0, "homo_energy": 1.9932, "lumo_energy": null, @@ -126,18 +126,18 @@ "eigenvalues": [ [ NaN, - -17.2933, - -14.1886, + -17.2932, + -14.1885, 1.9932 ], [ - -36.9898, - -21.9989, - -17.2164, - -14.9659 + -36.9896, + -21.9988, + -17.2163, + -14.9658 ] ], - "lambda_ii": -23.79379878203688, + "lambda_ii": -23.793440316369605, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -441.8147433243764 + "Etot": -441.81474377733736 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.0479303344308 + "Etot": -444.04793058693673 }, { "iteration": 3, "eff iteration": 3, - "Etot": -444.2910518185736, - "delta_E": 2.233187010054403 + "Etot": -444.2910520354146, + "delta_E": 2.2331868095995673 }, { "iteration": 4, "eff iteration": 4, - "Etot": -444.3305009784898, - "delta_E": 0.24312148414256898 + "Etot": -444.3305011871842, + "delta_E": 0.2431214484776966 }, { "iteration": 5, "eff iteration": 5, - "Etot": 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"iteration": 11, "eff iteration": 11, - "Etot": -444.33847326136294, - "delta_E": 1.3375315987058977e-05 + "Etot": -444.338473466921, + "delta_E": 1.3375302742685789e-05 }, { "iteration": 12, - "eff iteration": 15, - "Etot": -444.33847401922094, - "delta_E": 5.231410080158232e-06 + "eff iteration": 13, + "Etot": -444.3384737794886, + "delta_E": 5.231414140476848e-06 }, { "iteration": 13, - "eff iteration": 19, - "Etot": -444.3384745019746, - "delta_E": 7.578581058417392e-07 + "eff iteration": 17, + "Etot": -444.3384743209056, + "delta_E": 3.125675901560336e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.0002379379878203688, - 7.081951794150062e-22, - -5.350791965326781, - 5.012345803751167e-07, - -3.772527302233141, - -3.709477046079192e-07, - -3.925118072974385, - 6.477425440533044e-07, - -5.350791965326781, - -5.012345803751167e-07, - -25.38883944448019, - 3.3923959147163174e-16, - -3.432050289885923, - -6.305435340129122e-07, - -3.5488473004291903, - 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json index a65cb0757..b4336a3ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.4573215030156, + "energy": -442.45731828663, "odd_energy": 0.0, - "homo_energy": 1.6239, + "homo_energy": 1.6237, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.2633, + -27.2639, NaN, - -14.3736, - 1.6239 + -14.374, + 1.6237 ], [ - -38.1479, - -21.7224, - -17.2995, - -15.2186 + -38.1488, + -21.7226, + -17.3003, + -15.2193 ] ], - "lambda_ii": -25.867279461433558, + "lambda_ii": -25.867245218088662, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.54857925267737 + "Etot": -439.54857939135314 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.11738115620784 + "Etot": -442.1173814038749 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.40007707248714, - "delta_E": 2.568801903530545 + "Etot": -442.4000773491793, + "delta_E": 2.5688020125218793 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.4467624458177, - "delta_E": 0.2826959162792293 + "Etot": -442.4467627315127, + "delta_E": 0.2826959453044152 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.4547404020777, - "delta_E": 0.04668537333044974 + "Etot": -442.45474069037357, + "delta_E": 0.046685382333336085 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.45670832291523, - "delta_E": 0.007977956260208313 + "Etot": -442.456709549332, + "delta_E": 0.007977958861035918 }, { "iteration": 7, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.0354799440395, + "energy": -451.0354888258352, "odd_energy": 0.0, "homo_energy": 0.7965, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -30.8559, - -19.5109, + -30.8605, + -19.5163, NaN, 0.7965 ], [ - -34.9209, - -20.5292, - -19.6763, - -15.5394 + -34.9267, + -20.5344, + -19.682, + -15.5455 ] ], - "lambda_ii": -16.94224919621869, + "lambda_ii": -16.94901967938129, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.88096175274575 + "Etot": -447.88095763606503 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.60461547095053 + "Etot": -450.6046120020267 }, { "iteration": 3, "eff iteration": 3, - "Etot": 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-2.9336062959901723e-07, + -3.7849450702486407, + -3.5938328127054764e-07, + -17.75140591938136, + -8.19927798846138e-17 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json index 7ac3b3680..0ea0cccd5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_4-dft_n-1.json @@ -117,9 +117,9 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.20054992384314, + "energy": -451.20055019867823, "odd_energy": 0.0, - "homo_energy": -15.4711, + "homo_energy": -15.471, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, @@ -127,17 +127,17 @@ [ -30.7842, -19.5554, - -15.4711, - -16.7292 + -15.471, + -16.7289 ], [ - -35.0517, + -35.0518, -20.5451, -19.5265, - -15.6324 + -15.6325 ] ], - "lambda_ii": -16.72917893362221, + "lambda_ii": -16.728870263407845, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.0773376035121 + "Etot": -448.0773412219527 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.7745826933822 + "Etot": -450.7745856178092 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.1303864398636, - "delta_E": 2.697245089870015 + "Etot": -451.13038925298065, + "delta_E": 2.6972443958564587 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.18842312131073, - "delta_E": 0.3558037464813693 + "Etot": -451.18842894843266, + "delta_E": 0.35580363517159813 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.19730258827354, - 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-4.618565020567004, + 3.4647127835383217e-07, + -2.976562397972179, + -2.9104345367881715e-07, + -4.058165412840844, + 6.958659285097594e-07, + -4.618565020567004, + -3.4647127835383217e-07, + -25.966610060987495, + -4.412026265465074e-16, + -3.1984214981730603, + -3.690509994218404e-07, + -4.325139584919493, + 3.1642956284575116e-07, + -2.976562397972179, + 2.9104345367881715e-07, + -3.1984214981730603, + 3.690509994218404e-07, + -17.898866457189587, + 1.889031590718424e-16, + -3.864168305183183, + 3.139744735647173e-07, + -4.058165412840844, + -6.958659285097594e-07, + -4.325139584919493, + -3.1642956284575116e-07, + -3.864168305183183, + -3.139744735647173e-07, + -22.626253971948564, + 9.521204370369482e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json index 6dad766b1..6fda55ca0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -5.8785 ] ], - "lambda_ii": 0.3280176951125056, + "lambda_ii": 0.3280176953070333, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.804520100131 + "Etot": -464.8045201001275 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.95518441453385 + "Etot": -464.95518441568464 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.9867699721023, - "delta_E": 0.15066431440277203 + "Etot": -464.9867699736003, + "delta_E": 0.1506643155570626 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.99543044906363, - "delta_E": 0.031585557568374646 + "Etot": -464.9954304506547, + "delta_E": 0.031585557915629996 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.9974243353976, - "delta_E": 0.008660476961309673 + "Etot": -464.99742433700266, + "delta_E": 0.00866047705431029 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.99845601159956, - "delta_E": 0.001993886334203058 + "Etot": -464.9984560131666, + "delta_E": 0.001993886347930793 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.99887809052984, - "delta_E": 0.001031676201889422 + "Etot": -464.99887809207576, + "delta_E": 0.0010316761640897893 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.9990141960686, - "delta_E": 0.00042207893031976756 + "Etot": -464.9990141976232, + "delta_E": 0.0004220789090514315 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.9990347817896, - "delta_E": 0.00013610553869100134 + "Etot": -464.99903478334664, + "delta_E": 0.00013610554748835738 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.9990432114681, - "delta_E": 2.0585721070014597e-05 + "Etot": -464.9990432130241, + "delta_E": 2.0585723486870934e-05 }, { "iteration": 11, "eff iteration": 12, - "Etot": -464.99904344513664, - "delta_E": 8.429678390284618e-06 + "Etot": -464.9990434466937, + "delta_E": 8.429677326867818e-06 }, { "iteration": 12, "eff iteration": 13, - "Etot": -464.99904365527465, - "delta_E": 2.3366853984656287e-07 + "Etot": -464.99904365683034, + "delta_E": 2.3366979661188601e-07 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -14.901966880594797, - -2.160395563528171e-16, - -4.698418081922289, - 5.408769700586633e-07, - -3.2651330388169377, - -2.5221476457365177e-07, - -3.3687683954740404, - 6.537928912670044e-07, - -0.05489720018462636, - -4.3765967658695133e-07, - -4.698418081922289, - -5.408769700586633e-07, - -17.259526258493693, - -2.34950853209183e-16, - -3.6565221265894627, - -5.041890800320323e-07, - -3.740391377135047, - 7.56442941820145e-08, - 0.006409490305876312, - 4.572729902522376e-07, - -3.2651330388169377, - 2.5221476457365177e-07, - -3.6565221265894627, - 5.041890800320323e-07, - -9.465758918076594, - 1.091567934067716e-15, - -3.3999426015653063, - 3.209930579666345e-07, - -0.056032973879452094, - 7.701944787786271e-08, - -3.3687683954740404, - -6.537928912670044e-07, - -3.740391377135047, - -7.56442941820145e-08, - -3.3999426015653063, - -3.209930579666345e-07, - -9.279982332941511, - 4.920591474836579e-16, - -0.046046607856547545, - -3.2937477872790376e-07, - -0.05489720018462636, - 4.3765967658695133e-07, - 0.006409490305876312, - -4.572729902522376e-07, - -0.056032973879452094, - -7.701944787786271e-08, - -0.046046607856547545, - 3.2937477872790376e-07, - 0.3280176951125056, - 2.2588689183852275e-16 + -14.901966659575539, + 8.251458118336078e-16, + -4.698418184570826, + 3.970119473833267e-07, + -3.2651338716066034, + -1.5297935794360543e-07, + -3.368768779006901, + 7.248558832340273e-07, + 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0.3280176953070333, + 1.4167671655073573e-16 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -14.434690167440513, - -1.8800625374043273e-16, - -4.74394615051291, - 5.610742978498527e-07, - -3.269649945743587, - -2.3411622319724818e-07, - -3.3637182811417743, - 6.534440215789728e-07, - -4.74394615051291, - -5.610742978498527e-07, - -17.18691777560185, - 1.4493292159888442e-15, - -3.650006104526292, - -5.157486108925316e-07, - -3.737393364970433, - 7.480353909990248e-08, - -3.269649945743587, - 2.3411622319724818e-07, - -3.650006104526292, - 5.157486108925316e-07, - -9.347538711215014, - -1.193010814920102e-16, - -3.3752317907339666, - 3.295384654936427e-07, - -3.3637182811417743, - -6.534440215789728e-07, - -3.737393364970433, - -7.480353909990248e-08, - -3.3752317907339666, - -3.295384654936427e-07, - -9.17132451196516, - 2.1413827494896379e-16 + -14.43468997028667, + 1.6609744972478287e-16, + -4.743946338837027, + 4.006297803016061e-07, + -3.269650794650487, + -1.4331294139124005e-07, + -3.3637185168765096, + 7.166548892618214e-07, + -4.743946338837027, + -4.006297803016061e-07, + -17.18691760671485, + -3.807476013110823e-16, + -3.6500067608677007, + -3.1991048170229657e-07, + -3.737391771578161, + 2.4431922177805867e-07, + -3.269650794650487, + 1.4331294139124005e-07, + -3.6500067608677007, + 3.1991048170229657e-07, + -9.347542085141152, + 5.872489626918564e-16, + -3.375231789862261, + 3.143877530079457e-07, + -3.3637185168765096, + -7.166548892618214e-07, + -3.737391771578161, + -2.4431922177805867e-07, + -3.375231789862261, + -3.143877530079457e-07, + -9.17132150314979, + 1.3203659642580897e-15 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json index b9a3e848d..c81098ae0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.91780747819882, - -1.2981162261488187e-16, - 13.898925044519888, - -0.5430508753925309, + 2.3602113202705794e-17, + 13.898925044519894, + -0.5430508753925302, 8.965450182534596, -0.784455199503178, - 7.628914753475644, - 1.8838333508882696, - 6.233929443576185, - -1.0841925776884027, - 13.898925044519888, - 0.5430508753925309, - 162.72813374776706, - 5.605501885642625e-16, - 4.995297998728894, - 0.08413899901942387, - 3.5821233701362565, - 0.1650953827283852, - 2.2523504423647003, - -0.4044963107227775, + 7.628914753475645, + 1.8838333508882688, + 6.23392944357618, + -1.084192577688401, + 13.898925044519894, + 0.5430508753925302, + 162.7281337477671, + 1.1211003771285251e-15, + 4.995297998728897, + 0.08413899901942322, + 3.5821233701362627, + 0.16509538272838556, + 2.2523504423646976, + -0.404496310722781, 8.965450182534596, 0.784455199503178, - 4.995297998728894, - -0.08413899901942387, - 156.2349390383977, - 5.074454338581746e-16, - 1.8321963215137786, - -0.1945486025031156, - 0.9925540808632555, - -1.1813539734149094, - 7.628914753475644, - -1.8838333508882696, - 3.5821233701362565, - -0.1650953827283852, - 1.8321963215137786, - 0.1945486025031156, + 4.995297998728897, + -0.08413899901942322, + 156.23493903839773, + -2.3602113202705794e-17, + 1.832196321513778, + -0.1945486025031171, + 0.9925540808632576, + -1.1813539734149103, + 7.628914753475645, + -1.8838333508882688, + 3.5821233701362627, + -0.16509538272838556, + 1.832196321513778, + 0.1945486025031171, 156.88925569162717, - -2.2422007542570505e-16, - 2.3613499084676666, - -0.03938084924554248, - 6.233929443576185, - 1.0841925776884027, - 2.2523504423647003, - 0.4044963107227775, - 0.9925540808632555, - 1.1813539734149094, - 2.3613499084676666, - 0.03938084924554248, + -3.658327546419397e-16, + 2.3613499084676692, + -0.039380849245542665, + 6.23392944357618, + 1.084192577688401, + 2.2523504423646976, + 0.404496310722781, + 0.9925540808632576, + 1.1813539734149103, + 2.3613499084676692, + 0.039380849245542665, 157.8030501755095, - 3.1272799993585187e-16 + 5.723512451656156e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.53696641812996, - 3.1862852823652825e-16, + -1.1801056601352897e-17, 14.601001463888425, 0.528075439605298, 9.391209793450088, - -0.940790762889092, - 7.090723203142227, + -0.9407907628890924, + 7.090723203142233, 0.4964006327207843, 14.601001463888425, -0.528075439605298, 163.53860694755608, - -5.900528300676448e-16, - 4.926641497919634, - 0.48301177697118586, - 3.827433577230831, - -0.15851552876363356, + -5.310475470608803e-16, + 4.926641497919631, + 0.4830117769711864, + 3.8274335772308374, + -0.1585155287636334, 9.391209793450088, - 0.940790762889092, - 4.926641497919634, - -0.48301177697118586, + 0.9407907628890924, + 4.926641497919631, + -0.4830117769711864, 157.97793843213006, - 4.012359244459985e-16, - 2.858590401242923, - 1.9235020422888012, - 7.090723203142227, + 2.3602113202705795e-16, + 2.8585904012429255, + 1.9235020422888016, + 7.090723203142233, -0.4964006327207843, - 3.827433577230831, - 0.15851552876363356, - 2.858590401242923, - -1.9235020422888012, - 156.3512130932117, - 8.260739620947026e-17 + 3.8274335772308374, + 0.1585155287636334, + 2.8585904012429255, + -1.9235020422888016, + 156.35121309321175, + 2.3602113202705794e-17 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json index c310ebb6a..68b5f2895 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.1126906270789, - "odd_energy": 1.960419967837767, + "energy": -463.11269054544476, + "odd_energy": 1.9604200494719186, "homo_energy": -11.654, "lumo_energy": -1.2792, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.1126906276066 + "Etot": -463.11269054514815 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.6181145678561932 + "Etot": 1.6181145678537443 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.6735099961868, - -5.078502758611042e-17, - -5.132428965872797, - 5.832926364494208e-07, - -3.612734062493339, - -3.4870196892203426e-07, - -3.7496898461547596, - 7.441289569663745e-07, + -21.67350955347641, + 4.473686678165244e-16, + -5.132428988872429, + 4.5491350535366394e-07, + -3.6127347845750784, + -2.2779959175801718e-07, + -3.7496904713271055, + 8.324344646583059e-07, 0.0, 0.0, 0.0, 0.0, - -5.132428965872797, - -5.832926364494208e-07, - -23.74298826615703, - -1.2777291697864582e-16, - -3.904728906959472, - -5.46446091367479e-07, - -4.014309279272382, - 1.102409884662943e-07, + -5.132428988872429, + -4.5491350535366394e-07, + -23.742988106755497, + 5.463497689591134e-16, + -3.9047294272740625, + -3.615089276593087e-07, + -4.014307870067823, + 2.6691530527719807e-07, 0.0, 0.0, 0.0, 0.0, - -3.612734062493339, - 3.4870196892203426e-07, - -3.904728906959472, - 5.46446091367479e-07, - -15.414924427245218, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json index 304e86a7e..26947df53 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.6913 ] ], - "lambda_ii": -0.8684843272069229, + "lambda_ii": -0.8684843229734702, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6462669159743 + "Etot": -465.6462669159782 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.69772904718184 + "Etot": -465.6977290469557 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.708160798043, - "delta_E": 0.051462131207486356 + "Etot": -465.70816079774045, + "delta_E": 0.05146213097769165 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.7108895709945, - "delta_E": 0.01043175086118977 + "Etot": -465.71088957067974, + 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-3.558903491586981, + -3.1526305885793305e-07, + -3.635452852536011, + 2.5771525391030635e-07, + -3.3798753147601643, + 1.91685879013288e-07, + -3.558903491586981, + 3.1526305885793305e-07, + -10.147546128191818, + 1.7032152337480913e-15, + -3.3631144745455623, + 3.2319603280958317e-07, + -3.506578985222318, + -7.618975463397205e-07, + -3.635452852536011, + -2.5771525391030635e-07, + -3.3631144745455623, + -3.2319603280958317e-07, + -9.973618362776955, + 1.92938848163917e-15 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json index c7fae459b..7de014ddc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.91780747819882, - -1.2981162261488187e-16, - 13.898925044519888, - -0.5430508753925309, + 2.3602113202705794e-17, + 13.898925044519894, + -0.5430508753925302, 8.965450182534596, -0.784455199503178, - 7.628914753475644, - 1.8838333508882696, - 6.233929443576185, - -1.0841925776884027, - 13.898925044519888, - 0.5430508753925309, - 162.72813374776706, - 5.605501885642625e-16, - 4.995297998728894, - 0.08413899901942387, - 3.5821233701362565, - 0.1650953827283852, - 2.2523504423647003, - -0.4044963107227775, + 7.628914753475645, + 1.8838333508882688, + 6.23392944357618, + -1.084192577688401, + 13.898925044519894, + 0.5430508753925302, + 162.7281337477671, + 1.1211003771285251e-15, + 4.995297998728897, + 0.08413899901942322, + 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- 0.03938084924554248, + -3.658327546419397e-16, + 2.3613499084676692, + -0.039380849245542665, + 6.23392944357618, + 1.084192577688401, + 2.2523504423646976, + 0.404496310722781, + 0.9925540808632576, + 1.1813539734149103, + 2.3613499084676692, + 0.039380849245542665, 157.8030501755095, - 3.1272799993585187e-16 + 5.723512451656156e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.53696641812996, - 3.1862852823652825e-16, + -1.1801056601352897e-17, 14.601001463888425, 0.528075439605298, 9.391209793450088, - -0.940790762889092, - 7.090723203142227, + -0.9407907628890924, + 7.090723203142233, 0.4964006327207843, 14.601001463888425, -0.528075439605298, 163.53860694755608, - -5.900528300676448e-16, - 4.926641497919634, - 0.48301177697118586, - 3.827433577230831, - -0.15851552876363356, + -5.310475470608803e-16, + 4.926641497919631, + 0.4830117769711864, + 3.8274335772308374, + -0.1585155287636334, 9.391209793450088, - 0.940790762889092, - 4.926641497919634, - -0.48301177697118586, + 0.9407907628890924, + 4.926641497919631, + -0.4830117769711864, 157.97793843213006, - 4.012359244459985e-16, - 2.858590401242923, - 1.9235020422888012, - 7.090723203142227, + 2.3602113202705795e-16, + 2.8585904012429255, + 1.9235020422888016, + 7.090723203142233, -0.4964006327207843, - 3.827433577230831, - 0.15851552876363356, - 2.858590401242923, - -1.9235020422888012, - 156.3512130932117, - 8.260739620947026e-17 + 3.8274335772308374, + 0.1585155287636334, + 2.8585904012429255, + -1.9235020422888016, + 156.35121309321175, + 2.3602113202705794e-17 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json index 45c34fe16..413a77d83 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.1126906270789, - "odd_energy": 1.960419967837767, + "energy": -463.11269054544476, + "odd_energy": 1.9604200494719186, "homo_energy": -11.654, "lumo_energy": -1.2792, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.1126906276066 + "Etot": -463.11269054514815 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.6181145678561932 + "Etot": 1.6181145678537443 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.6735099961868, - -5.078502758611042e-17, - -5.132428965872797, - 5.832926364494208e-07, - -3.612734062493339, 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+++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.778493027025502 + "Etot": 5.778493036697516 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.473604950024647, - 5.2237718458292707e-17, - -4.812792218294871, - 5.097019419503708e-07, - -3.325230047763426, - -3.2951388312807593e-07, - -3.4610986628163003, - 6.519166884056171e-07, + -22.473603770823168, + 3.5431931458197667e-16, + -4.812792189277223, + 4.045735156657479e-07, + -3.325230900408068, + -1.957559404094985e-07, + -3.461099286256023, + 7.531521212795586e-07, 0.0, 0.0, 0.0, 0.0, - -4.812792218294871, - -5.097019419503708e-07, - -24.333133021378245, - -1.4160804241802486e-16, - -3.6086104627368853, - -5.240263492856498e-07, - -3.710660276337436, - 8.040022987914085e-08, + -4.812792189277223, + 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+ 3.1901767142838287e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610986628162927, - -6.519166878369017e-07, - -3.710660276337446, - -8.040022953616663e-08, - -3.3272409236257294, - -3.363548810517728e-07, - -10.656205705851017, - 9.95014151770558e-16, + -3.461099286256025, + -7.531521215032715e-07, + -3.7106587096435795, + -2.485526260580061e-07, + -3.3272409637240354, + -3.1901767142838287e-07, + -10.656202848935033, + -2.7793650484710557e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - 0.5007707041430667, - 9.321413964083306e-17, - -1.6809365674163899, - 5.054749833423779e-06, + 0.5007707041446874, + 1.2491147227362948e-16, + -1.6809365674158485, + 5.054747461376508e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6809365674163899, - -5.054749833423779e-06, - 0.3082865797850912, - -1.2250986965128023e-16 + -1.6809365674158485, + -5.054747461376508e-06, + 0.3082865797822607, + -1.1492419157787355e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5937098518641567, - 0.5784682071726118, - 0.5366276996612428, - 0.5365615283416258, - 0.5383357462580779, - 0.44980516333617493 + 0.5937097627675101, + 0.5784680790382134, + 0.5366274860124951, + 0.5365614399242193, + 0.5383357688839687, + 0.4498051337753072 ], [ - 0.5937098518641567, - 0.5784682071726118, - 0.5366276996612428, - 0.5365615283416258, - 0.5383357462580779, - 0.44980516333617493 + 0.5937097627675101, + 0.5784680790382134, + 0.5366274860124951, + 0.5365614399242193, + 0.5383357688839687, + 0.4498051337753072 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json index 0ca3b850e..67297897b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.74716682000079, - 3.304295848378811e-16, - 13.723327538545053, - -0.5404606618086434, + 183.74716682000076, + 1.8291637732096988e-16, + 13.723327538545057, + -0.5404606618086413, 8.843061311279877, - -0.7897638756182558, - 7.534104494234942, - 1.8869349317460913, - 13.723327538545053, - 0.5404606618086434, - 162.8288549974952, - 8.614771318987614e-16, - 4.940851266624431, - 0.08640216562186685, + -0.7897638756182563, + 7.534104494234938, + 1.8869349317460924, + 13.723327538545057, + 0.5404606618086413, + 162.8288549974953, + 3.1862852823652825e-16, + 4.940851266624434, + 0.08640216562186653, 3.543654228881536, - 0.16461953594237225, + 0.16461953594237297, 8.843061311279877, - 0.7897638756182558, - 4.940851266624431, - -0.08640216562186685, + 0.7897638756182563, + 4.940851266624434, + -0.08640216562186653, 156.3966342571508, - 1.8881690562164635e-16, - 1.8029935678999836, - -0.20317779052808357, - 7.534104494234942, - -1.8869349317460913, + -3.097777357855136e-16, + 1.8029935678999827, + -0.2031777905280833, + 7.534104494234938, + -1.8869349317460924, 3.543654228881536, - -0.16461953594237225, - 1.8029935678999836, - 0.20317779052808357, - 157.05011398418281, - -3.776338112432928e-16 + -0.16461953594237297, + 1.8029935678999827, + 0.2031777905280833, + 157.0501139841828, + -6.372570564730565e-16 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.78447979786685, - 2.4782218862841085e-16, - 12.948965684749181, - 1.0975968663150333, - 9.375913041563795, - 0.2649881331348051, + 2.1241901882435215e-16, + 12.948965684749178, + 1.0975968663150337, + 9.375913041563786, + 0.2649881331348055, 7.362750969431885, - 0.9428527786985189, - 12.948965684749181, - -1.0975968663150333, - 163.80598420438048, - -2.3602113202705795e-16, + 0.9428527786985198, + 12.948965684749178, + -1.0975968663150337, + 163.80598420438045, + 1.8881690562164635e-16, 5.419171558071507, 0.7375913517678012, - 3.71978563034774, - -1.4847621021594575, - 9.375913041563795, - -0.2649881331348051, + 3.719785630347743, + -1.4847621021594581, + 9.375913041563786, + -0.2649881331348055, 5.419171558071507, -0.7375913517678012, - 159.67960497720009, - -5.900528300676448e-16, - 2.477787939029195, - -0.10305122233663953, + 159.67960497720003, + -5.251470187602039e-16, + 2.4777879390291924, + -0.10305122233663937, 7.362750969431885, - -0.9428527786985189, - 3.71978563034774, - 1.4847621021594575, - 2.477787939029195, - 0.10305122233663953, + -0.9428527786985198, + 3.719785630347743, + 1.4847621021594581, + 2.4777879390291924, + 0.10305122233663937, 156.54825459280977, - 2.8322535843246945e-16 + -1.8881690562164635e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json index e35321017..0ed52b091 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0731105956043 + "Etot": -465.073110595604 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.0731107497424 + "Etot": -465.0731107497427 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.07311077473906, - "delta_E": 1.541382066474984e-07 + "Etot": -465.0731107747379, + "delta_E": 1.5413869001877696e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0731107851417, - "delta_E": 2.4996675593710897e-08 + "Etot": -465.0731107851411, + "delta_E": 2.4995032131364355e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0731107868854, - "delta_E": 1.040243993375027e-08 + "Etot": -465.07311078688406, + "delta_E": 1.0403310002051396e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.617422820260832 + "Etot": 1.6174227884363022 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -17.061870876612485, - 7.175712183367873e-16, - -4.812794138240188, - 5.097083156711738e-07, - -3.3252258090314752, - -3.295271446826942e-07, - -3.4610941571276967, - 6.519191169506455e-07, + -17.06187070235676, + 7.711500054724912e-16, + -4.812794110860992, + 4.0457856802891557e-07, + -3.3252266643892257, + -1.9576970381031824e-07, + -3.4610947832636914, + 7.531541412221131e-07, 0.0, 0.0, 0.0, 0.0, - -4.812794138240188, - -5.097083156711738e-07, - -18.684834683639778, - 7.948507533332347e-19, - -3.6086155593403335, - -5.240241616017678e-07, - -3.710664408036687, - 8.040256583222739e-08, + -4.812794110860992, + -4.0457856802891557e-07, + -18.684834530400288, + 1.5296151293974612e-15, + -3.6086161724288695, + -3.267088223450218e-07, + -3.7106628431946147, + 2.4855559112798577e-07, 0.0, 0.0, 0.0, 0.0, - -3.3252258090314752, - 3.295271446826942e-07, - -3.6086155593403335, - 5.240241616017678e-07, - -10.809733228731057, - -7.351923120232891e-16, - -3.3272327068440286, - 3.3636478665854035e-07, + -3.3252266643892257, + 1.9576970381031824e-07, + -3.6086161724288695, + 3.267088223450218e-07, + -10.80973660720446, + -1.851747051295058e-15, + -3.3272327476384262, + 3.1902761191787585e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610941571276967, - -6.519191169506455e-07, - -3.710664408036687, - -8.040256583222739e-08, - -3.3272327068440286, - -3.3636478665854035e-07, - -10.656227403735988, - 2.915931642000435e-16, + -3.4610947832636914, + -7.531541412221131e-07, + -3.7106628431946147, + -2.4855559112798577e-07, + -3.3272327476384262, + -3.1902761191787585e-07, + -10.656224614273052, + 1.7146393085260502e-15, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - 0.5006334170623264, - 2.8383282401542633e-17, - -1.6809817906134048, - 5.0554434886333495e-06, + 0.500633404957182, + 1.5116052199232018e-17, + -1.6809817909464, + 5.055441193181281e-06, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.6809817906134048, - -5.0554434886333495e-06, - 0.3080779930678177, - 1.8271979733472585e-16 + -1.6809817909464, + -5.055441193181281e-06, + 0.3080779892610335, + 2.0473399847473455e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -17.061870876612485, - 5.182386030253327e-16, - -4.812794138240188, - 5.097083145371876e-07, - -3.325225809031478, - -3.2952714504803045e-07, - -3.4610941571277, - 6.519191169603713e-07, + -17.061870702356764, + 3.2906650121654173e-16, + -4.812794110860992, + 4.045785672773271e-07, + -3.325226664389223, + -1.957697035913544e-07, + -3.4610947832636945, + 7.53154142220701e-07, 0.0, 0.0, 0.0, 0.0, - -4.812794138240188, - -5.097083145371876e-07, - -18.684834683639778, - -5.520036916229558e-16, - -3.6086155593403335, - -5.240241613991359e-07, - -3.710664408036684, - 8.040256630590588e-08, + -4.812794110860992, + -4.045785672773271e-07, + -18.684834530400284, + 1.110034860779131e-15, + -3.6086161724288663, + -3.267088213130575e-07, + -3.7106628431946116, + 2.485555910773194e-07, 0.0, 0.0, 0.0, 0.0, - -3.325225809031478, - 3.2952714504803045e-07, - -3.6086155593403335, - 5.240241613991359e-07, - -10.809733228731051, - -6.558447200077626e-16, - -3.3272327068440286, - 3.3636478724732476e-07, + -3.325226664389223, + 1.957697035913544e-07, + -3.6086161724288663, + 3.267088213130575e-07, + -10.809736607204457, + -1.9583587016626624e-15, + -3.3272327476384262, + 3.1902761161306374e-07, 0.0, 0.0, 0.0, 0.0, - -3.4610941571277, - -6.519191169603713e-07, - -3.710664408036684, - -8.040256630590588e-08, - -3.3272327068440286, - -3.3636478724732476e-07, - -10.656227403735992, - 7.492816623043279e-17, + -3.4610947832636945, + -7.53154142220701e-07, + -3.7106628431946116, + -2.485555910773194e-07, + -3.3272327476384262, + -3.1902761161306374e-07, + -10.65622461427305, + 1.1612542730752122e-15, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - 0.500633417062398, - 5.2162719372683846e-17, - -1.6809817906133242, - 5.055443488706625e-06, + 0.500633404957255, + -4.18954976121867e-17, + -1.6809817909464004, + 5.055441193123285e-06, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.6809817906133242, - -5.055443488706625e-06, - 0.3080779930682128, - 2.4685000285227763e-16 + -1.6809817909464004, + -5.055441193123285e-06, + 0.3080779892609081, + -5.0485278839695825e-18 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-pw2wan.json index a25581088..092fb3986 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-w2kcp.json index ce9390341..8c2d22e22 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json index d54db6ec3..ecb89554e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann.json @@ -134,7 +134,7 @@ 3.403865 ], [ - 3.276582, + 3.276581, 2.938235, 3.022829 ], @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.44863277, - 0.3969004, - 0.49604665, - 0.5014116 + 0.44863279, + 0.39690039, + 0.49604655, + 0.50141168 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann_preproc.json index 822505868..3564d99e9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-pw2wan.json index 05d094377..ee8534420 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-w2kcp.json index bfe085796..f31bcfc50 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann.json index 38e51051f..f050caa6a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann_preproc.json index cfadaa2f7..785a6e442 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json index 8c1b18496..054310f28 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json index 160d5a30c..58b1df91f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json index 9879e93fb..9a76f19b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_18-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17811418877248383, - 0.03641329128881911, - 0.02616993738400542, - 0.002078527120122524, - 0.0009521008167489045, - 0.0012882931645278196, - 0.00014725176240821424, - 0.18673581144458384, - 0.012159544402111274, - 0.008853084779502305, - 0.001307907950777442, - -0.00022228165073087788, - -0.0005866428532333535, - -0.0002362089029011575, - 0.1236487538580351, - 0.007582591214846886, - 0.00908145495320533, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json index 9c48bf33e..b11d02353 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.4583677834463, + "energy": -442.4583676120146, "odd_energy": 0.0, "homo_energy": 2.048, "lumo_energy": null, @@ -127,17 +127,17 @@ [ NaN, -17.4134, - -14.5623, + -14.5622, 2.048 ], [ - -38.1963, - -23.2176, + -38.1962, + -23.2175, -17.1341, -15.3926 ] ], - "lambda_ii": -25.613647878968, + "lambda_ii": -25.613625387792876, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.6933146283916 + "Etot": -439.69331461111204 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.14214961683666 + "Etot": -442.14214961572617 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.4076003361771, - "delta_E": 2.4488349884450775 + "Etot": -442.40760033862034, + "delta_E": 2.4488350046142178 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.44994507239954, - "delta_E": 0.2654507193402771 + "Etot": -442.4499450756913, + "delta_E": 0.2654507228942171 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.45656804601447, - "delta_E": 0.04234473622240188 + "Etot": -442.45656804947464, + "delta_E": 0.0423447370709127 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.45799124696396, - "delta_E": 0.0066229736150639216 + "Etot": -442.45799125047864, + "delta_E": 0.0066229737833736774 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.4582378224508, - "delta_E": 0.0014232009495764146 + "Etot": -442.45823782598785, + "delta_E": 0.0014232010038106619 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.45833068823833, - "delta_E": 0.00024657548685292334 + "Etot": -442.45833069179156, + "delta_E": 0.00024657550928135143 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.4583608259034, - "delta_E": 9.286578749027961e-05 + "Etot": -442.4583608294664, + "delta_E": 9.28658037315546e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.45836722715364, - "delta_E": 3.013766498576872e-05 + "Etot": -442.45836723071835, + "delta_E": 3.0137674846542932e-05 }, { "iteration": 11, - "eff iteration": 14, - "Etot": -442.45836763642376, - "delta_E": 6.4012501669372215e-06 + "eff iteration": 16, + "Etot": -442.4583673360452, + "delta_E": 6.401251810399499e-06 }, { "iteration": 12, "eff iteration": 22, - "Etot": -442.45836768778446, - "delta_E": 4.092701713912469e-07 + "Etot": -442.4583675865836, + "delta_E": 1.0532698825851302e-07 }, { "iteration": 13, - "eff iteration": 30, - "Etot": -442.45836773629276, - "delta_E": 5.136061518547879e-08 + "eff iteration": 32, + "Etot": -442.4583675992835, + "delta_E": 2.5053839081093606e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00025613647878968006, - 9.026978217998858e-21, - -5.107652663303673, - -5.000011028669229e-08, - -3.97895004203058, - -1.704543176064356e-07, - -4.117351738674684, - 1.634199667324441e-07, - -5.107652663303673, - 5.000011028669229e-08, - -25.724137454367483, - 1.188171010481766e-15, - -3.3578637018841473, - -2.1602701506171615e-07, - -3.4984377232237716, - 2.811709854639851e-07, - -3.97895004203058, - 1.704543176064356e-07, - -3.3578637018841473, - 2.1602701506171615e-07, - -17.23474781058307, - 9.258452546836858e-17, - -2.6548308768713653, - 2.1099396749099274e-07, - -4.117351738674684, - -1.634199667324441e-07, - -3.4984377232237716, - -2.811709854639851e-07, - -2.6548308768713653, - -2.1099396749099274e-07, - -17.202070282652425, - 1.7073795455967232e-15 + -0.00025613625387792873, + 1.2356677874013512e-20, + -5.107648532065505, + -5.157002036729762e-08, + -3.9789607551892305, + -1.8050217218967924e-07, + -4.11735457144999, + 1.5500635484087445e-07, + -5.107648532065505, + 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-1.8832811047828654e-07, + -3.3592830711471473, + -2.7250220403865666e-07, + -2.50595029569485, + -2.0699549672396216e-07, + -17.888672706761234, + 5.982564177743454e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json index 760788e2a..7354212a4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -441.90093122420745, + "energy": -441.900934124941, "odd_energy": 0.0, "homo_energy": 1.6283, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -28.348, + -28.3476, NaN, - -14.6111, + -14.6105, 1.6283 ], [ - -38.4955, - -23.1311, - -17.16, - -15.4626 + -38.4947, + -23.1306, + -17.1595, + -15.462 ] ], - "lambda_ii": -26.216435219605504, + "lambda_ii": -26.21569815808423, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.0366215191373 + "Etot": -439.0366215954312 }, { "iteration": 2, "eff iteration": 2, - "Etot": -441.57220820014044 + "Etot": -441.5722082535098 }, { "iteration": 3, "eff iteration": 3, - "Etot": -441.84769704998723, - "delta_E": 2.535586681003024 + "Etot": -441.8476970987893, + "delta_E": 2.5355866580786572 }, { "iteration": 4, "eff iteration": 4, - "Etot": -441.89181894706195, - "delta_E": 0.27548884984679767 + "Etot": -441.8918189948282, + "delta_E": 0.27548884527923084 }, { "iteration": 5, "eff iteration": 5, - "Etot": -441.8989210333328, - "delta_E": 0.04412189707488319 + "Etot": -441.89892108090726, + "delta_E": 0.04412189603892132 }, { "iteration": 6, "eff iteration": 6, - "Etot": -441.90050485952906, - "delta_E": 0.007102086270683088 + "Etot": -441.90050490705465, + "delta_E": 0.007102086079074672 }, { "iteration": 7, "eff iteration": 7, - "Etot": -441.90083703627334, - "delta_E": 0.0015838261963820996 + "Etot": -441.9008370837784, + "delta_E": 0.0015838261473682476 }, { "iteration": 8, "eff iteration": 8, - "Etot": -441.9008899387182, - "delta_E": 0.0003321767442447322 + "Etot": -441.90088998621724, + "delta_E": 0.000332176723943135 }, { "iteration": 9, "eff iteration": 9, - "Etot": -441.9009165326681, - "delta_E": 5.290244495043357e-05 + "Etot": -441.9009165801656, + "delta_E": 5.290243876328054e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -441.90092965436236, - "delta_E": 2.6593949784431917e-05 + "Etot": -441.90092970185674, + "delta_E": 2.659394823764407e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -441.90093310469126, - "delta_E": 1.312169417086306e-05 + "Etot": -441.90093315218735, + "delta_E": 1.3121691367309556e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -441.9009332526431, - "delta_E": 3.4503291271159094e-06 + "Etot": -441.90093330013616, + "delta_E": 3.450330577229604e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -441.90093331467654, - "delta_E": 1.4795173100388024e-07 + "Etot": -441.90093392772724, + "delta_E": 1.4794873410195266e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -25.242640415309918, - 9.444913283705996e-16, - -5.098792253604805e-05, - -6.05639078084626e-13, - -3.2965973044598242, - -1.5766640838445274e-07, - -3.4345672987051907, - 1.5641025644627179e-07, - -5.098792253604805e-05, - 6.05639078084626e-13, - -0.00026216435219605504, - 1.1507376049784433e-20, - -4.026145008229831, - -2.2335880242751956e-07, - -4.173223160373718, - 2.9622159166343484e-07, - -3.2965973044598242, - 1.5766640838445274e-07, - -4.026145008229831, - 2.2335880242751956e-07, - -17.254504129789623, - 1.2534972173239957e-15, - -2.6269645859468618, - 2.2778418539639515e-07, - -3.4345672987051907, - -1.5641025644627179e-07, - -4.173223160373718, - -2.9622159166343484e-07, - -2.6269645859468618, - -2.2778418539639515e-07, - -17.222068041003098, - 3.0466376377146946e-16 + -25.24218843174108, + 7.761490493221666e-16, + -5.098711728205975e-05, + -5.656723266806104e-13, + -3.2966337611218273, + -1.6518318003878746e-07, + -3.434599076319125, + 1.5047853961911354e-07, + -5.098711728205975e-05, + 5.656723266806104e-13, + -0.0002621569815808423, + 1.1063583049586701e-20, + -4.026095089346218, + -2.3420342307751e-07, + -4.173155823534266, + 2.8675093258214244e-07, + -3.2966337611218273, + 1.6518318003878746e-07, + -4.026095089346218, + 2.3420342307751e-07, + -17.253952809786153, + -1.8861819856049535e-16, + -2.6270262869971366, + 2.286344161253709e-07, + -3.434599076319125, + -1.5047853961911354e-07, + -4.173155823534266, + -2.8675093258214244e-07, + -2.6270262869971366, + -2.286344161253709e-07, + -17.221504124531062, + 1.8972654245299523e-15 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -25.78224030687145, - 7.468588339503672e-16, - -5.23820265312184, - -7.44255628899338e-08, - -3.141090395566157, - -1.5938052720329396e-07, - -3.2782950114043756, - 1.600592826620276e-07, - -5.23820265312184, - 7.44255628899338e-08, - -32.61978373397188, - 2.121056162828204e-15, - -4.126492696972828, - -3.0448752583963323e-07, - -4.300618844007121, - 4.069106917558839e-07, - -3.141090395566157, - 1.5938052720329396e-07, - -4.126492696972828, - 3.0448752583963323e-07, - -17.936434431983248, - 2.543669797824984e-15, - -2.4569318577836277, - 2.3073877072658213e-07, - -3.2782950114043756, - -1.600592826620276e-07, - -4.300618844007121, - -4.069106917558839e-07, - -2.4569318577836277, - -2.3073877072658213e-07, - -17.91074012912582, - 1.3840332777601714e-15 + -25.78175243942479, + 4.665639376137447e-16, + -5.238138419197791, + -5.7162508291994984e-08, + -3.141148954222876, + -1.6668407049794973e-07, + -3.2783542439094426, + 1.5437634752014736e-07, + -5.238138419197791, + 5.7162508291994984e-08, + -32.61892801405495, + 1.329924864447382e-15, + -4.1264096847459255, + -3.232889355869255e-07, + -4.3005457328408845, + 3.898049130027384e-07, + -3.141148954222876, + 1.6668407049794973e-07, + -4.1264096847459255, + 3.232889355869255e-07, + -17.93585059229059, + 1.1116828598943591e-15, + -2.456993742914722, + 2.3160942003659652e-07, + -3.2783542439094426, + -1.5437634752014736e-07, + -4.3005457328408845, + -3.898049130027384e-07, + -2.456993742914722, + -2.3160942003659652e-07, + -17.910148136616858, + 4.2700715323459416e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json index 5cd49fad7..e9d71ee2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.86210988262184, + "energy": -450.862109768334, "odd_energy": 0.0, "homo_energy": 0.7014, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.7678 ] ], - "lambda_ii": -16.918722476779866, + "lambda_ii": -16.91872258236918, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.8124667854856 + "Etot": -447.8124666341838 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.45249355325586 + "Etot": 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2.444186854389932e-07, + -3.256102581744785, + -1.3341633974377748e-07, + -3.302676271028192, + -2.833505584997963e-07, + -3.5936662583822394, + -2.444186854389932e-07, + -17.88864475811966, + 4.490125140712195e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json index ad862e5f0..88aeb9bca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -450.951579481453, + "energy": -450.95157954676034, "odd_energy": 0.0, "homo_energy": -15.5246, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.842 ] ], - "lambda_ii": -16.7633605505103, + "lambda_ii": -16.763360799821704, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.92699278960583 + "Etot": -447.9269928855145 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.5455323195966 + "Etot": -450.54553238931896 }, { "iteration": 3, "eff iteration": 3, - "Etot": -450.887181162638, - "delta_E": 2.6185395299907617 + "Etot": -450.8871812277366, + "delta_E": 2.618539503804431 }, { "iteration": 4, "eff iteration": 4, - "Etot": -450.94145335939726, - "delta_E": 0.34164884304158477 + "Etot": -450.9414534243021, + "delta_E": 0.3416488384177448 }, { "iteration": 5, "eff iteration": 5, - "Etot": -450.9491816520587, - "delta_E": 0.05427219675924323 + "Etot": -450.9491817171275, + "delta_E": 0.0542721965654111 }, { "iteration": 6, "eff 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iteration": 12, - "Etot": -450.9516373010616, - "delta_E": 2.9353037971878137e-06 + "Etot": -450.951637366204, + "delta_E": 2.9353034104906468e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -25.081614395638592, - 1.759783541664609e-16, - -4.512925801307198, - -4.055971580224941e-08, - -3.3026446779744405, - -1.5541028195288358e-07, - -4.068810423086795e-05, - 1.5018498216671096e-12, - -4.512925801307198, - 4.055971580224941e-08, - -25.581123188180914, - 1.7130527638686504e-15, - -3.3459051594133205, - -2.3412968968363995e-07, - -4.132542902231101e-05, - 3.0454271077445454e-12, - -3.3026446779744405, - 1.5541028195288358e-07, - -3.3459051594133205, - 2.3412968968363995e-07, - -17.068534987645318, - 1.2336582935344888e-15, - -3.4635185378615287e-05, - 2.4177247919466025e-12, - -4.068810423086795e-05, - -1.5018498216671096e-12, - -4.132542902231101e-05, - -3.0454271077445454e-12, - -3.4635185378615287e-05, - -2.4177247919466025e-12, - -0.00016763360550510302, - 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-4.32788443013766, + 2.1824593403516596e-07, + -3.152840799900764, + 1.629251618763834e-07, + -3.1982712043822104, + 2.460399288126117e-07, + -17.968024625418952, + 2.7530193462692902e-15, + -3.6471931029441222, + 2.698859543072049e-07, + -4.245445006140171, + -1.2648561713483123e-07, + -4.32788443013766, + -2.1824593403516596e-07, + -3.6471931029441222, + -2.698859543072049e-07, + -22.629697886576093, + 9.480069892890678e-16 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json index 8b8c8b3d0..f50d89f3a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.7317 ] ], - "lambda_ii": -0.8615075474091006, + "lambda_ii": -0.8615075473895634, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.3652629135002 + "Etot": -465.36526291349963 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.4204931207248 + "Etot": -465.4204931206427 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.4314535655834, - "delta_E": 0.05523020722451429 + "Etot": -465.4314535654735, + "delta_E": 0.05523020714301892 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.43436131252776, - "delta_E": 0.010960444858656743 + "Etot": -465.43436131241367, + "delta_E": 0.0109604448310078 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.43521568530264, - "delta_E": 0.002907746944361251 + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.98855712692514, - 1.5341373581758765e-16, - 13.927490038926587, - -0.5357296397547034, + 3.776338112432928e-16, + 13.927490038926594, + -0.5357296397547016, 8.943246047269245, -0.761165999127917, 7.563550704178773, - 1.8904039712203295, - 6.228873477874653, - -1.1017726418629896, - 13.927490038926587, - 0.5357296397547034, - 162.78248693917854, - 1.0620950941217607e-16, + 1.89040397122033, + 6.228873477874649, + -1.1017726418629918, + 13.927490038926594, + 0.5357296397547016, + 162.78248693917865, + -1.4161267921623475e-16, 4.957811365742229, - 0.10383978050228237, - 3.5980039054244206, - 0.18986675144586318, - 2.2254999582396167, - -0.3550372475307874, + 0.10383978050228333, + 3.5980039054244255, + 0.1898667514458645, + 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1.1017726418629918, + 2.225499958239615, + 0.35503724753078875, + 1.0315872330680016, + 1.1637141232959105, 2.4342433050277554, - 0.04774461841620203, - 157.78950576541882, - -9.175321507551877e-16 + 0.04774461841620371, + 157.78950576541885, + -1.0738961507231135e-15 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.57351365685165, - 6.372570564730565e-16, - 14.625802814337607, - 0.5566172300004748, + 1.3217183393515244e-15, + 14.625802814337604, + 0.5566172300004743, 9.402817989633466, - -0.9616576435764579, - 7.047978705381669, - 0.4661401556618643, - 14.625802814337607, - -0.5566172300004748, + -0.9616576435764569, + 7.047978705381672, + 0.46614015566186295, + 14.625802814337604, + -0.5566172300004743, 163.52808054569095, - 2.8322535843246945e-16, - 4.935437897501176, + 3.540316980405868e-17, + 4.935437897501174, 0.5143158920873269, - 3.8345483020342797, - -0.10879482277204683, + 3.8345483020342823, + -0.10879482277204759, 9.402817989633466, - 0.9616576435764579, - 4.935437897501176, + 0.9616576435764569, + 4.935437897501174, -0.5143158920873269, 157.92367029906768, - 1.4161267921623475e-16, - 2.9156588131038346, - 1.8857162705999244, - 7.047978705381669, - -0.4661401556618643, - 3.8345483020342797, - 0.10879482277204683, - 2.9156588131038346, - -1.8857162705999244, - 156.46235732391503, - 6.077544149696742e-16 + 4.720422640541159e-17, + 2.91565881310384, + 1.8857162705999255, + 7.047978705381672, + -0.46614015566186295, + 3.8345483020342823, + 0.10879482277204759, + 2.91565881310384, + -1.8857162705999255, + 156.46235732391509, + 3.245290565372047e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json index d332d28f1..c68f91a22 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.8921298381697, - "odd_energy": 1.8826396012696494, + "energy": -462.8921298354485, + "odd_energy": 1.882639603990788, "homo_energy": -11.7025, "lumo_energy": -1.17, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8921298385498 + "Etot": -462.8921298359163 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.242323319734207 + "Etot": 2.242323319733119 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.335130882186228, - 1.3748524229317264e-15, - -4.883692691730665, - -5.7433106558214885e-08, - -3.8163404510308556, 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-1.7046375693975153, + -1.577475550937813e-05, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.7046375693978189, - 1.5774752765407942e-05, - 0.8589860838925961, - -2.0473129742723363e-17 + -1.7046375693975153, + 1.577475550937813e-05, + 0.8589860838924736, + -4.4697834394391205e-17 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.358643583799765, - 1.204054025118884e-15, - -4.570860246433544, - -4.947503625906962e-08, - -3.5192836387195294, - -1.5298159816997493e-07, - -3.645266375186151, - 1.408701818478035e-07, + -18.358643586312432, + 9.776461012174342e-16, + -4.570860213554443, + -4.8365604770638567e-08, + -3.519283438260647, + -1.6006120100090676e-07, + -3.645266415410326, + 1.3528198397028339e-07, 0.0, 0.0, 0.0, 0.0, - -4.570860246433544, - 4.947503625906962e-08, - -18.846419753167147, - 1.0629882855128567e-15, - -3.577760881900963, - -2.1470779577071916e-07, - -3.704489429645996, - 2.7418977959940396e-07, + -4.570860213554443, + 4.8365604770638567e-08, + 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0.0, 0.0, - 0.26217557597447444, - 4.2667682075241405e-17, - -1.704637569397758, - -1.577475276535766e-05, + 0.26217557597393165, + 7.65728959527482e-18, + -1.7046375693974665, + -1.5774755509368264e-05, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.704637569397758, - 1.577475276535766e-05, - 0.8589860838926482, - 4.08083259930664e-19 + -1.7046375693974665, + 1.5774755509368264e-05, + 0.8589860838926131, + -7.065328024973192e-17 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json index c5cb16d5d..fdd8b2d75 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.5364 ] ], - "lambda_ii": 0.009393583051967578, + "lambda_ii": 0.009393583161616953, "orbital_data": { "charge": [ [ @@ -249,61 +249,61 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.7577234096397 + "Etot": -464.7577234097529 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.77287077294244, - "delta_E": 0.08079898090268786 + "Etot": -464.77287077308233, + "delta_E": 0.08079898101589265 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.7766765891202, - "delta_E": 0.015147363302832784 + "Etot": -464.776676589266, + "delta_E": 0.015147363329321706 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.7777433741581, - "delta_E": 0.0038058161776729224 + "Etot": -464.7777433743075, + "delta_E": 0.0038058161838599755 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.77804448957534, - "delta_E": 0.0010667850377863496 + "Etot": -464.77804448972665, + "delta_E": 0.0010667850414599678 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.77813012760186, - "delta_E": 0.0003011154174573914 + "Etot": -464.77813012775283, + "delta_E": 0.0003011154190041681 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.7781498079767, + "Etot": -464.77814980812695, "delta_E": 8.563802628485225e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.7781549610838, - "delta_E": 1.9680374979573476e-05 + "Etot": -464.77815496123395, + "delta_E": 1.9680374012830832e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.7781607158689, - "delta_E": 5.153107026635024e-06 + "Etot": -464.7781607160196, + "delta_E": 5.153107219983335e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.7781654677113, - "delta_E": 5.754785165549316e-06 + "Etot": -464.7781654678609, + "delta_E": 5.754785552246211e-06 } ], "empty": [] @@ 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- -3.4985114571525933, - 2.067447463742741e-07, - -9.71639215908443, - 2.3316211826479245e-16, - -3.1371430760739982, - 2.2784250131467854e-07, - -3.7010341810265963, - -1.417665953342148e-07, - -3.6190585484232503, - -2.608768232755127e-07, - -3.1371430760739982, - -2.2784250131467854e-07, - -9.638716872395284, - 1.1825023164644029e-15 + -17.523835551494262, + -2.418263808771394e-16, + -4.563109219415774, + -4.792217873233537e-08, + -3.5816626856187637, + -1.6223599312456723e-07, + -3.701034222993029, + 1.3595015304728982e-07, + -4.563109219415774, + 4.792217873233537e-08, + -17.106614497796592, + 7.352165989420684e-16, + -3.4985116283361983, + -2.1313803110513565e-07, + -3.6190585855863295, + 2.5569362330130343e-07, + -3.5816626856187637, + 1.6223599312456723e-07, + -3.4985116283361983, + 2.1313803110513565e-07, + -9.71639227300734, + 1.0545960859100398e-16, + -3.137143085895985, + 2.2861394613260926e-07, + -3.701034222993029, + -1.3595015304728982e-07, + -3.6190585855863295, + -2.5569362330130343e-07, + -3.137143085895985, + -2.2861394613260926e-07, + -9.638716799603069, + -1.0135743940459477e-15 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json index 820d71e67..f41608c1b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.98855712692514, - 1.5341373581758765e-16, - 13.927490038926587, - -0.5357296397547034, + 3.776338112432928e-16, + 13.927490038926594, + -0.5357296397547016, 8.943246047269245, -0.761165999127917, 7.563550704178773, - 1.8904039712203295, - 6.228873477874653, - -1.1017726418629896, - 13.927490038926587, - 0.5357296397547034, - 162.78248693917854, - 1.0620950941217607e-16, + 1.89040397122033, + 6.228873477874649, + -1.1017726418629918, + 13.927490038926594, + 0.5357296397547016, + 162.78248693917865, + -1.4161267921623475e-16, 4.957811365742229, - 0.10383978050228237, - 3.5980039054244206, - 0.18986675144586318, - 2.2254999582396167, - -0.3550372475307874, + 0.10383978050228333, + 3.5980039054244255, + 0.1898667514458645, + 2.225499958239615, + -0.35503724753078875, 8.943246047269245, 0.761165999127917, 4.957811365742229, - -0.10383978050228237, - 156.29072776568512, - 2.7732483013179303e-16, - 1.9218685677745917, - -0.1637565868342678, - 1.031587233068002, - -1.1637141232959127, + -0.10383978050228333, + 156.29072776568515, + -1.0620950941217607e-16, + 1.9218685677745906, + -0.16375658683426914, + 1.0315872330680016, + -1.1637141232959105, 7.563550704178773, - -1.8904039712203295, - 3.5980039054244206, - -0.18986675144586318, - 1.9218685677745917, - 0.1637565868342678, - 157.0072434334757, - -4.838433206554687e-16, + -1.89040397122033, + 3.5980039054244255, + -0.1898667514458645, + 1.9218685677745906, + 0.16375658683426914, + 157.00724343347568, + -5.428486036622332e-16, 2.4342433050277554, - -0.04774461841620203, - 6.228873477874653, - 1.1017726418629896, - 2.2254999582396167, - 0.3550372475307874, - 1.031587233068002, - 1.1637141232959127, + -0.04774461841620371, + 6.228873477874649, + 1.1017726418629918, + 2.225499958239615, + 0.35503724753078875, + 1.0315872330680016, + 1.1637141232959105, 2.4342433050277554, - 0.04774461841620203, - 157.78950576541882, - -9.175321507551877e-16 + 0.04774461841620371, + 157.78950576541885, + -1.0738961507231135e-15 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.57351365685165, - 6.372570564730565e-16, - 14.625802814337607, - 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1.8857162705999255, + 7.047978705381672, + -0.46614015566186295, + 3.8345483020342823, + 0.10879482277204759, + 2.91565881310384, + -1.8857162705999255, + 156.46235732391509, + 3.245290565372047e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json index 00635a1ea..f783afc73 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.8921298381697, - "odd_energy": 1.8826396012696494, + "energy": -462.8921298354485, + "odd_energy": 1.882639603990788, "homo_energy": -11.7025, "lumo_energy": -1.17, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8921298385498 + "Etot": -462.8921298359163 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.242323319734207 + "Etot": 2.242323319733119 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.335130882186228, - 1.3748524229317264e-15, - -4.883692691730665, - -5.7433106558214885e-08, - -3.8163404510308556, - -1.561290040181293e-07, - -3.9472356641201967, - 1.4569196255364072e-07, + -23.33513089748142, + 9.37218060203768e-16, + -4.883692650505328, + -5.5252978743499255e-08, + -3.8163402563024023, + -1.6265248500693572e-07, + -3.947235710720089, + 1.4070847622737252e-07, 0.0, 0.0, 0.0, 0.0, - -4.883692691730665, - 5.7433106558214885e-08, - -23.94817176462375, - 1.017938324559262e-15, - -3.8855351380924916, - -2.421585688606991e-07, - 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-7.065328024973192e-17 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json index 1922da45a..26281a446 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.526991417349354 + "Etot": 5.526990953820573 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -24.042269603012382, - 1.2230329128753693e-15, - -4.570860246433539, - -4.947503755071962e-08, - -3.5192836387195294, - -1.5298159874457614e-07, - -3.6452663751861536, - 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0.4524207696233479 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json index ef90f78a8..84454a5c3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1325.3831547129982 + "Etot": 1325.383154712998 } ], "empty": [] @@ -245,38 +245,38 @@ ], "complex128", [ - 183.81791646872713, - 1.7701584902029347e-16, - 13.75189253295175, - -0.5331394261708146, + 183.81791646872708, + 1.1801056601352897e-17, + 13.751892532951754, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json index 1cf55d22a..9ac359afb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -464.7747698178381 + "Etot": -464.7747698178378 }, { "iteration": 3, "eff iteration": 3, "Etot": -464.7747698814232, - "delta_E": 3.790191533271715e-07 + "delta_E": 3.790190566529071e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.7747699041175, - "delta_E": 6.358517149025327e-08 + "Etot": -464.7747699041191, + "delta_E": 6.358526816450954e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.7747699089089, - "delta_E": 2.269408817196556e-08 + "Etot": -464.77476990890943, + "delta_E": 2.2695924982823525e-08 }, { "iteration": 6, "eff 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+ -3.5778282905151784, + -2.2249766217354686e-07, + -3.704544251343798, + 2.677602999407519e-07, 0.0, 0.0, 0.0, 0.0, - -3.5193533772665804, - 1.529961837790215e-07, - -3.577828096844717, - 2.1475267869558085e-07, - -10.613278445361965, - 2.0644215441955384e-15, - -3.085941103051932, - 2.273478308092098e-07, + -3.519353177577407, + 1.600750870769196e-07, + -3.5778282905151784, + 2.2249766217354686e-07, + -10.613278565394944, + 4.480055973259704e-16, + -3.0859411222750714, + 2.2813352669064054e-07, 0.0, 0.0, 0.0, 0.0, - -3.645323590722177, - -1.4087750660823332e-07, - -3.7045442046624646, - -2.742357952261469e-07, - -3.085941103051932, - -2.273478308092098e-07, - -10.534832129096124, - 4.889443951676959e-16, + -3.6453236313190036, + -1.352899387775917e-07, + -3.704544251343798, + -2.677602999407519e-07, + -3.0859411222750714, + -2.2813352669064054e-07, + -10.534832062549558, + 1.2044679156309418e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - 0.2618104624979093, - 8.916387389574515e-17, - -1.7046335948607056, - -1.577499349009977e-05, + 0.2618104794052401, + 2.0284866731909237e-17, + -1.704633588814459, + -1.57749961604126e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.7046335948607056, - 1.577499349009977e-05, - 0.8586413211612378, - -1.518812965179407e-16 + -1.704633588814459, + 1.57749961604126e-05, + 0.8586413271396122, + 4.995911478651659e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.360051289477454, - 1.0252202473324614e-15, - -4.570874975695901, - -4.947124461893012e-08, - -3.5193533772665804, - -1.5299618283588173e-07, - -3.645323590722179, - 1.408775069960001e-07, + -18.360051286414397, + 7.430515499367161e-16, + -4.57087494111627, + -4.836179342346191e-08, + -3.5193531775774094, + -1.6007508624946656e-07, + -3.6453236313190063, + 1.3528993866462393e-07, 0.0, 0.0, 0.0, 0.0, - -4.570874975695901, - 4.947124461893012e-08, - -18.847839793752645, - 3.466684399745163e-16, - -3.577828096844717, - -2.147526784195314e-07, - -3.7045442046624677, - 2.742357946104009e-07, + -4.57087494111627, + 4.836179342346191e-08, + -18.847839736726108, + 1.4880665813367676e-15, + -3.5778282905151806, + -2.2249766095889076e-07, + -3.7045442513438003, + 2.67760299870439e-07, 0.0, 0.0, 0.0, 0.0, - -3.5193533772665804, - 1.5299618283588173e-07, - -3.577828096844717, - 2.147526784195314e-07, - -10.613278445361962, - 1.1680533160814343e-15, - -3.085941103051932, - 2.2734783146102468e-07, + -3.5193531775774094, + 1.6007508624946656e-07, + -3.5778282905151806, + 2.2249766095889076e-07, + -10.613278565394948, + 1.0667979329430707e-15, + -3.0859411222750714, + 2.2813352701469872e-07, 0.0, 0.0, 0.0, 0.0, - -3.645323590722179, - -1.408775069960001e-07, - -3.7045442046624677, - -2.742357946104009e-07, - -3.085941103051932, - -2.2734783146102468e-07, - -10.534832129096126, - 2.0956020764064922e-16, + -3.6453236313190063, + -1.3528993866462393e-07, + -3.7045442513438003, + -2.67760299870439e-07, + -3.0859411222750714, + -2.2813352701469872e-07, + -10.534832062549565, + 1.2365395628027252e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - 0.2618104624976348, - 6.546785427492403e-17, - -1.7046335948607525, - -1.5774993490107403e-05, + 0.26181047940515895, + 6.049338010993803e-17, + -1.7046335888144646, + -1.577499616041734e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.7046335948607525, - 1.5774993490107403e-05, - 0.8586413211612405, - 7.368930265822436e-17 + -1.7046335888144646, + 1.577499616041734e-05, + 0.8586413271397167, + 1.7303747615618837e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-pw2wan.json index 5d48edf01..54c7ac1b0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-w2kcp.json index e55e57720..1adb185ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json index 0eb38ee02..47bb10c90 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.40256138, - 0.39062935, + 0.40256137, + 0.39062936, 0.49606402, - 0.50120345 + 0.50120346 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann_preproc.json index b3b3bf107..84fbf63f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-pw2wan.json index 45e96f1b3..fe3e6f300 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-w2kcp.json index 70efb804e..126f0d89f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann.json index c2da71700..95901ba1b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann_preproc.json index d56fa6de9..f951a0550 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json index 8fb208de7..3577bfba5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json index 367fbf0bd..90fb2106e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json index 5a733c6c7..1700da4cd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_19-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.31635841428760925, - 0.014676746311505865, - 0.004164733777931125, - 0.006868795735985823, - 0.0005788976943358378, - 7.214708839363066e-05, - 0.0003023279725933613, - 0.24954613920896807, - -0.004629997052764656, - 0.0018277415352025857, - 0.0015793593620427016, - -0.0006859708832575783, - -0.00020900238116860147, - 0.00045642410470102306, - 0.18099094067674326, - -0.0001432880622180414, - 0.00271927952323969, - -0.0007557348696478031, - -0.0005614082174120031, - -0.00012712368923611478, - 0.00020831177794927163, - 0.1194956250211278, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-ki.json @@ -275,14 +275,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.987660979086961 + "Etot": 5.9876609790956685 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -22.28105779726355, - 4.3881852446109137e-16, - -4.083288815899375, - -6.746858452695429e-08, - -3.63022777989711, - -1.3764176952344986e-07, - -3.7521803542656538, - -1.703589162408816e-07, + -22.281058469836022, + 1.6710775403377282e-16, + -4.083288568104239, + -7.149586937869579e-08, + -3.630228156515314, + -1.4056054190219953e-07, + -3.752180738406389, + -1.7230540400927474e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899375, - 6.746858452695429e-08, - -20.64609886750959, - 5.242509237430445e-16, - -3.347622488954518, - 8.506150285456583e-09, - 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@@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json index c06957362..972688b30 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.2827733908206, + "energy": -445.2827727459108, "odd_energy": 0.0, "homo_energy": 2.0399, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.2323 ] ], - "lambda_ii": -23.08117178093594, + "lambda_ii": -23.081172511777055, "orbital_data": { "charge": [ [ @@ 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"delta_E": 6.521162980195435e-06 + "Etot": -445.28277163990845, + "delta_E": 6.521161820104207e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00023081171780935951, - 3.4023742482361895e-21, - -4.5673966784052435, - -7.691503270699533e-08, - -4.080151520482682, - -1.5344296597468932e-07, - -4.217911946719867, - -1.9795338904886997e-07, - -4.5673966784052435, - 7.691503270699533e-08, - -21.56646285637584, - 6.239195877813572e-16, - -3.245856862183259, - 1.0187164758685364e-09, - -3.3915325453241993, - -1.910002546370932e-07, - -4.080151520482682, - 1.5344296597468932e-07, - -3.245856862183259, - -1.0187164758685364e-09, - -16.71898906407774, - 1.2985302517132514e-15, - -3.359903153396035, - -3.459105422017893e-08, - -4.217911946719867, - 1.9795338904886997e-07, - -3.3915325453241993, - 1.910002546370932e-07, - -3.359903153396035, - 3.459105422017893e-08, - -16.895135677558784, - 3.4512517397613657e-16 + -0.0002308117251177705, + 2.9743079242855317e-22, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.7876793860304, + "energy": -446.7876794350109, "odd_energy": 0.0, - "homo_energy": 1.4515, + "homo_energy": 1.4514, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.2086, + -27.2082, NaN, - -13.3056, - 1.4515 + -13.3051, + 1.4514 ], [ - -34.3763, - -20.2072, - -16.4135, - -14.0428 + -34.3757, + -20.2068, + -16.413, + -14.0423 ] ], - "lambda_ii": -21.46687290974528, + "lambda_ii": -21.466306559476784, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.41507029898366 + "Etot": -444.41507132433287 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.5016752883058 + "Etot": -446.5016761988178 }, { "iteration": 3, "eff iteration": 3, - "Etot": -446.73792978135396, - "delta_E": 2.0866049893220913 + "Etot": 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[] @@ -325,38 +325,38 @@ ], "complex128", [ - -22.86046018374989, - 1.0712990485335206e-15, - -4.5465279965796374e-05, - -7.250866152718119e-13, - -3.5302489774110817, - -1.1971379128418354e-07, - -3.652886941057531, - -1.9297075661443087e-07, - -4.5465279965796374e-05, - 7.250866152718119e-13, - -0.0002146687290974529, - 6.443005920761895e-21, - -3.7793982781884856, - -7.261494320868008e-09, - -3.946018652200279, - -2.0695613190436592e-07, - -3.5302489774110817, - 1.1971379128418354e-07, - -3.7793982781884856, - 7.261494320868008e-09, - -16.65204265853972, - 4.094391407586676e-16, - -3.4342603086132306, - -6.144432765723579e-08, - -3.652886941057531, - 1.9297075661443087e-07, - -3.946018652200279, - 2.0695613190436592e-07, - -3.4342603086132306, - 6.144432765723579e-08, - -16.82981215884828, - 3.005577101411232e-17 + -22.860054673259075, + 3.860282167015685e-16, + -4.546566433786407e-05, + -7.54735170901392e-13, + -3.530255411502399, + -1.228320007119759e-07, + -3.6529030629824377, + 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-5.636260580171639e-08, + -3.5822330444227957, + 1.8765895097966068e-07, + -4.162637632833016, + 2.782457692841655e-07, + -3.3575734819490384, + 5.636260580171639e-08, + -17.487052246836576, + 1.1462376306783787e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json index 90f0aab80..aebe59400 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.7611178113113, + "energy": -451.76111732694864, "odd_energy": 0.0, "homo_energy": 1.0137, "lumo_energy": null, @@ -131,13 +131,13 @@ 1.0137 ], [ - -33.2074, + -33.2073, -19.0714, - -18.4218, + -18.4217, -14.8817 ] ], - "lambda_ii": -16.432011733738978, + "lambda_ii": -16.432003896021005, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.38710367097326 + "Etot": -448.3871033825677 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.27899929705075 + "Etot": -451.27899905393303 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.6730008412345, - "delta_E": 2.8918956260774213 + "Etot": -451.67300060481716, + "delta_E": 2.8918956713656 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.74269449759555, - "delta_E": 0.3940015441838789 + "Etot": -451.74269426236316, + "delta_E": 0.39400155088408356 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.75530193909134, - "delta_E": 0.06969365636110898 + "Etot": 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"tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json index 8f4d656d6..2c0d430b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.55819032024124, + "energy": -451.5581890331428, "odd_energy": 0.0, - "homo_energy": -14.6073, + "homo_energy": -14.6081, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -28.0638, - -18.0141, - -14.6073, - -16.6434 + -28.0643, + -18.0147, + -14.6081, + -16.6444 ], [ - -33.222, - -19.096, - -18.4276, - -14.8832 + -33.2226, + -19.0966, + -18.4281, + -14.8838 ] ], - "lambda_ii": -16.6434007999502, + "lambda_ii": -16.644429310070926, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.161058356905 + "Etot": -448.16105833464206 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.07339594546687 + "Etot": -451.07339592598163 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.46926553706385, - "delta_E": 2.9123375885618614 + "Etot": -451.4692655157075, + "delta_E": 2.9123375913393277 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.53938354596835, - "delta_E": 0.3958695915968484 + "Etot": -451.5393835243094, + "delta_E": 0.3958695897259026 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.55222142979795, - "delta_E": 0.07011800890470572 + "Etot": -451.55222140829443, + "delta_E": 0.07011800860201989 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.5562938210712, - "delta_E": 0.012837883829452243 + "Etot": 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1.5410543794179547e-05 + "Etot": -451.55818273088397, + "delta_E": 1.5955503727332933e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.55818643665185, - "delta_E": 8.465926982496769e-06 + "Etot": -451.55818684488924, + "delta_E": 2.904228437745519e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.5581879137176, - "delta_E": 1.9147291478730153e-06 + "Etot": -451.55818855762766, + "delta_E": 4.114005239590617e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -22.793575580461876, - 9.407611705174643e-16, - -4.051020545681562, - -7.903389609497649e-08, - -3.386980335707544, - -1.1948884054861455e-07, - -4.1667128192020644e-05, - -1.872788516909942e-12, - -4.051020545681562, - 7.903389609497649e-08, - -21.426849443106626, - 1.4478653382782622e-16, - -3.1580451286562985, - 2.4537118637880807e-08, - -3.917491770885769e-05, - -2.077721063682022e-12, - -3.386980335707544, - 1.1948884054861455e-07, - -3.1580451286562985, - -2.4537118637880807e-08, - 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-4.119496328205042e-05, + 3.249173584051293e-13, + -0.00016644429310070936, + 1.5290472077829758e-20 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -23.50638199728783, - 3.5165565408021503e-16, - -3.8676413285623705, - -8.467678655223135e-08, - -3.1754788392531204, - -1.2032905130732906e-07, - -4.3085549457440395, - -1.9252468781913847e-07, - -3.8676413285623705, - 8.467678655223135e-08, - -22.166654113174395, - 3.6389277229186223e-16, - -2.9589618920202834, - 2.591088969999958e-08, - -4.080012895606005, - -1.14218030349898e-07, - -3.1754788392531204, - 1.2032905130732906e-07, - -2.9589618920202834, - -2.591088969999958e-08, - -17.341295465569093, - 9.44677948244184e-16, - -4.20612451343926, - -5.1021367393795375e-09, - -4.3085549457440395, - 1.9252468781913847e-07, - -4.080012895606005, - 1.14218030349898e-07, - -4.20612451343926, - 5.1021367393795375e-09, - -22.61440686869052, - 1.2754163528463368e-15 + -23.506855219479256, + 5.562001853271246e-16, + -3.8675353084476143, + -8.870436310100098e-08, + -3.1754287933552012, + -1.2379500908216435e-07, + -4.3085676842537435, + -1.8767258086259096e-07, + -3.8675353084476143, + 8.870436310100098e-08, + -22.167120068189014, + 8.683106020062557e-16, + -2.959002225507142, + 2.4770058634528966e-08, + -4.080041929015021, + -1.062648866823917e-07, + -3.1754287933552012, + 1.2379500908216435e-07, + -2.959002225507142, + -2.4770058634528966e-08, + -17.341945355951605, + 1.1314067640777857e-15, + -4.206190953475662, + 5.427923894936964e-10, + -4.3085676842537435, + 1.8767258086259096e-07, + -4.080041929015021, + 1.062648866823917e-07, + -4.206190953475662, + -5.427923894936964e-10, + -22.615217851347417, + 1.2573197622560271e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json index d03f0ec13..3ab4b4d06 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.0923 ] ], - "lambda_ii": -0.9032547533390629, + "lambda_ii": -0.9032547529468068, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.2456421701252 + "Etot": -466.24564217012374 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.3306062944811 + "Etot": -466.3306062945124 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.3499461911741, - "delta_E": 0.08496412435601745 + "Etot": -466.3499461912179, + "delta_E": 0.08496412438859764 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.3554096371116, - "delta_E": 0.01933989669305716 + "Etot": -466.35540963715897, + "delta_E": 0.019339896705624735 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.356656502403, - "delta_E": 0.0054634459375143135 + "Etot": -466.35665650245085, + "delta_E": 0.005463445940898049 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.35730724068605, - "delta_E": 0.0012468652912900038 + "Etot": -466.35730724073375, + "delta_E": 0.0012468652920634058 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.3575730536578, - "delta_E": 0.0006507382831675168 + "Etot": -466.35757305370674, + "delta_E": 0.0006507382828774978 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.3576460861802, - "delta_E": 0.0002658129715452321 + "Etot": -466.3576460862289, + "delta_E": 0.0002658129728986719 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.3576692583193, - "delta_E": 7.303252236869823e-05 + "Etot": -466.35766925836884, + "delta_E": 7.303252217535046e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.3576798105832, - "delta_E": 2.3172139176044314e-05 + "Etot": -466.3576798106333, + "delta_E": 2.3172139949438375e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.3576871777786, - "delta_E": 1.055226405173806e-05 + "Etot": -466.35768717782804, + "delta_E": 1.0552264535109382e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.35768827915473, - "delta_E": 7.367195354459156e-06 + "Etot": -466.35768827920396, + "delta_E": 7.367194581065094e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -466.3576887778512, - "delta_E": 1.1013761523017045e-06 + "Etot": -466.3576887779002, + "delta_E": 1.1013759589532028e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -15.378609731441866, - 1.016442394418336e-15, - -3.9956841873944318, - -6.631902033768184e-08, - -3.588553926358452, - -1.3735676134428777e-07, - -3.6949187109133863, - -1.6561538363150343e-07, - -0.04744179509541264, - 1.045892770011325e-07, - 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"__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json index 3871af65b..9abc78f15 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96654145599214, - -3.4223064143923395e-16, - 13.9054128520138, - -0.5031704616974458, + 183.96654145599211, + -1.2981162261488187e-16, + 13.905412852013805, + -0.503170461697445, 8.949420833499767, - -0.7989243299523073, - 7.556192181565343, - 1.907018097690168, - 6.271934778676045, - -1.062878217404809, - 13.9054128520138, - 0.5031704616974458, - 162.78984932240317, - -1.593142641182641e-16, + 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2.8711212492745823, + -1.9658000138199554, + 156.3903817481896, + 4.3663909425005725e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json index 4df58da3c..259cfd001 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.42357174608225, - "odd_energy": 2.1386357073218574, + "energy": -463.42357174064, + "odd_energy": 2.138635715485272, "homo_energy": -11.4491, "lumo_energy": -1.537, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4235717469644 + "Etot": -463.42357174130126 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.30490715990266143 + "Etot": -0.304907159899124 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.435202378510986, - 2.6571322950390056e-16, - -4.37602007194643, - -7.692298871074486e-08, - -3.9136315937898307, - -1.439344195691355e-07, - -4.030652983060103, - -1.79532798161957e-07, + -21.435203094238208, + 2.5743553180639357e-16, + -4.376019888262526, + -8.090078778822202e-08, + -3.9136319833779885, + -1.463179931140181e-07, + -4.030653384461964, + -1.809114402757389e-07, 0.0, 0.0, 0.0, 0.0, - -4.37602007194643, - 7.692298871074486e-08, - -19.750520693759416, - 5.031556696074894e-16, - -3.639748766000944, - 4.257677703227203e-09, - -3.7747266851717187, - -2.0506625514868815e-07, + -4.376019888262526, + 8.090078778822202e-08, + -19.750519671232702, 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-3.012402113478714e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521803542656507, - 1.7035891609169329e-07, - -3.495094392546715, - 1.9225707799600798e-07, - -3.774840566864429, - 3.0768212504385035e-08, - -10.989894559300971, - 8.524486330309154e-16, + -3.752180738406381, + 1.7230540434496096e-07, + -3.495094105093106, + 1.9178940740370984e-07, + -3.774840692746854, + 3.012402113478714e-08, + -10.989894573390332, + 1.4316146885675396e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.1420961718183451, - -3.3545783235686453e-17, - -1.4592611078182427, - 4.381848173315212e-07, + -0.14209617181878742, + 8.243912095016296e-17, + -1.459261107819027, + 4.38186014110025e-07, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182427, - -4.381848173315212e-07, - -0.010357408132978488, - 2.8574784418484947e-16 + -1.459261107819027, + -4.38186014110025e-07, + -0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json index 26c8b17d8..8b16fcbcd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.0098 ] ], - "lambda_ii": 0.674263254682521, + "lambda_ii": 0.6742632547687141, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.0939738488571 + "Etot": -465.0939738488528 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.3851111048841 + "Etot": -465.3851111047682 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.4509112456576, - "delta_E": 0.29113725602702345 + "Etot": -465.45091124551936, + "delta_E": 0.29113725591545675 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.469786507471, - "delta_E": 0.06580014077344887 + "Etot": -465.46978650733575, + "delta_E": 0.06580014075121172 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4755419186409, - "delta_E": 0.01887526181358564 + "Etot": -465.4755419185046, + "delta_E": 0.01887526181629263 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.477255476715, - "delta_E": 0.005755411169831179 + "Etot": -465.477255476579, + "delta_E": 0.0057554111688643585 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.4778774233232, - "delta_E": 0.0017135580740952703 + "Etot": -465.4778774231866, + "delta_E": 0.001713558074385289 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.4780851362406, - "delta_E": 0.0006219466083331253 + "Etot": -465.4780851361048, + "delta_E": 0.0006219466076564054 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.4781521976752, - "delta_E": 0.0002077129174113725 + "Etot": -465.4781521975391, + "delta_E": 0.00020771291818476632 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.47816857538777, - "delta_E": 6.706143445319758e-05 + "Etot": -465.47816857525174, + "delta_E": 6.706143435652369e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.4781778768437, - "delta_E": 1.6377712491081375e-05 + "Etot": -465.4781778767071, + "delta_E": 1.6377712587755532e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -465.47817835790096, - "delta_E": 9.301455988903828e-06 + "Etot": -465.4781783577657, + "delta_E": 9.301455408858349e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -465.47818062015557, - "delta_E": 4.810573800817437e-07 + "Etot": -465.47818062002005, + "delta_E": 4.810585401728351e-07 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -14.877033403305068, - 3.8300556447820563e-16, - -3.954044946496922, - -6.441881310539443e-08, - -3.648298599684842, - -1.3987097530803887e-07, - -3.761770850304648, - -1.6236521201219292e-07, - -0.006384119406653178, - -2.6102953683587584e-08, - -3.954044946496922, - 6.441881310539443e-08, - -12.706340466139158, - -4.886007656537559e-16, - -3.2603080742325594, - 5.865862865621024e-09, - -3.3910608650614074, - -1.8197274515301212e-07, - -0.07669041023696171, - 5.395177469964355e-07, - -3.648298599684842, - 1.3987097530803887e-07, - -3.2603080742325594, - -5.865862865621024e-09, - -8.88523258014959, - 1.1489562349880548e-15, - -3.832256941099527, - -3.017826029952383e-08, - -0.07090752010805684, - 3.5654557988205633e-07, - -3.761770850304648, - 1.6236521201219292e-07, - -3.3910608650614074, - 1.8197274515301212e-07, - -3.832256941099527, - 3.017826029952383e-08, - -9.05746925529572, - 2.617338437469826e-16, - -0.06349047351483593, - -2.508535243857717e-07, - -0.006384119406653178, - 2.6102953683587584e-08, - -0.07669041023696171, - 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-3.8322570662927604, + 2.957159471504311e-08, + -9.05746926226428, + -1.9022520927989686e-16, + -0.06349047255938241, + -2.507222216720973e-07, + -0.0063841252399223225, + 2.5826168879373992e-08, + -0.07669040920770757, + -5.396814595962655e-07, + -0.07090752161370015, + -3.5667618792301284e-07, + -0.06349047255938241, + 2.507222216720973e-07, + 0.6742632547687141, + 3.023624600463212e-16 ] ] }, @@ -391,38 +391,38 @@ ], "complex128", [ - -14.752116102686184, - 4.3158406134335613e-16, - -4.03275480822358, - -6.442699267883696e-08, - -3.623957562172752, - -1.3803742325382293e-07, - -3.7378464926793225, - -1.657247418459181e-07, - -4.03275480822358, - 6.442699267883696e-08, - -11.987177950621911, - -4.22927614887215e-16, - -3.27256607092762, - -9.418606373141611e-10, - -3.4059902201390337, - -1.6809627377226202e-07, - -3.623957562172752, - 1.3803742325382293e-07, - -3.27256607092762, - 9.418606373141611e-10, - -8.699606630462632, - 1.3075531909249914e-15, - -3.7771160937064763, - -2.9465058914109666e-08, - -3.7378464926793225, - 1.657247418459181e-07, - -3.4059902201390337, - 1.6809627377226202e-07, - -3.7771160937064763, - 2.9465058914109666e-08, - -8.877196819911664, - 9.238840466019968e-16 + -14.752116699160016, + 7.814702817144478e-16, + -4.032754419463201, + -7.133247171921372e-08, + -3.6239579316302653, + -1.410623043680316e-07, + -3.7378468682956734, + -1.6781533917163107e-07, + -4.032754419463201, + 7.133247171921372e-08, + -11.987177105883658, + 1.709747762146525e-16, + -3.272565760971636, + 2.806134031084914e-10, + -3.4059899115548955, + -1.659800788174906e-07, + -3.6239579316302653, + 1.410623043680316e-07, + -3.272565760971636, + -2.806134031084914e-10, + -8.699606868381915, + 2.3112215213972264e-16, + -3.7771162187545353, + -2.8851762775038723e-08, + -3.7378468682956734, + 1.6781533917163107e-07, + -3.4059899115548955, + 1.659800788174906e-07, + -3.7771162187545353, + 2.8851762775038723e-08, + -8.877196830318463, + -1.7418655353315686e-15 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json index a3fe18dff..475235c41 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96654145599214, - -3.4223064143923395e-16, - 13.9054128520138, - -0.5031704616974458, + 183.96654145599211, + -1.2981162261488187e-16, + 13.905412852013805, + -0.503170461697445, 8.949420833499767, - -0.7989243299523073, - 7.556192181565343, - 1.907018097690168, - 6.271934778676045, - -1.062878217404809, - 13.9054128520138, - 0.5031704616974458, - 162.78984932240317, - -1.593142641182641e-16, + -0.7989243299523081, + 7.556192181565346, + 1.9070180976901687, + 6.271934778676042, + -1.0628782174048084, + 13.905412852013805, + 0.503170461697445, + 162.7898493224032, + -9.440845281082317e-17, 4.978239097906977, - 0.16949935627087442, - 3.5806194466489956, - 0.22549450364672388, - 2.2624348887850756, - -0.3568406123981514, + 0.16949935627087456, + 3.580619446649001, + 0.22549450364672502, + 2.2624348887850716, + -0.3568406123981528, 8.949420833499767, - 0.7989243299523073, + 0.7989243299523081, 4.978239097906977, - -0.16949935627087442, - 156.27228000167688, - 1.0620950941217607e-16, - 2.01326889574664, - -0.21055944503407353, - 1.0336485061453662, - -1.2159209693387665, - 7.556192181565343, - -1.907018097690168, - 3.5806194466489956, - -0.22549450364672388, - 2.01326889574664, - 0.21055944503407353, + -0.16949935627087456, + 156.2722800016769, + 4.543406791520866e-16, + 2.0132688957466396, + -0.21055944503407656, + 1.0336485061453686, + -1.2159209693387647, + 7.556192181565346, + -1.9070180976901687, + 3.580619446649001, + -0.22549450364672502, + 2.0132688957466396, + 0.21055944503407656, 157.06765329631088, - 5.192464904595275e-16, - 2.3407216127030392, - -0.020684910120221486, - 6.271934778676045, - 1.062878217404809, - 2.2624348887850756, - 0.3568406123981514, - 1.0336485061453662, - 1.2159209693387665, - 2.3407216127030392, - 0.020684910120221486, + -2.4782218862841085e-16, + 2.3407216127030397, + -0.0206849101202213, + 6.271934778676042, + 1.0628782174048084, + 2.2624348887850716, + 0.3568406123981528, + 1.0336485061453686, + 1.2159209693387647, + 2.3407216127030397, + 0.0206849101202213, 157.76179527637208, - 2.3602113202705794e-17 + -1.0620950941217607e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.56582996187896, - 3.894348678446456e-16, - 14.621322543115104, - 0.5295015798339563, + 5.428486036622332e-16, + 14.621322543115102, + 0.529501579833955, 9.374487685478933, - -0.9356698969063728, - 7.078283313844155, - 0.4792536591482187, - 14.621322543115104, - -0.5295015798339563, + -0.9356698969063739, + 7.0782833138441585, + 0.4792536591482209, + 14.621322543115102, + -0.529501579833955, 163.59711407806225, - 1.0620950941217607e-16, - 4.924035776460625, - 0.47579765249641615, - 3.8342694623476015, - -0.17542874404436354, + 1.8881690562164635e-16, + 4.924035776460622, + 0.4757976524964154, + 3.834269462347599, + -0.17542874404436185, 9.374487685478933, - 0.9356698969063728, - 4.924035776460625, - -0.47579765249641615, + 0.9356698969063739, + 4.924035776460622, + -0.4757976524964154, 158.03326997550016, - 6.136549432703506e-16, - 2.8711212492745797, - 1.9658000138199543, - 7.078283313844155, - -0.4792536591482187, - 3.8342694623476015, - 0.17542874404436354, - 2.8711212492745797, - -1.9658000138199543, - 156.39038174818958, - 9.263829432062024e-16 + 4.484401508514102e-16, + 2.8711212492745823, + 1.9658000138199554, + 7.0782833138441585, + -0.4792536591482209, + 3.834269462347599, + 0.17542874404436185, + 2.8711212492745823, + -1.9658000138199554, + 156.3903817481896, + 4.3663909425005725e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json index e97066dd7..439b82c5d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.42357174608225, - "odd_energy": 2.1386357073218574, + "energy": -463.42357174064, + "odd_energy": 2.138635715485272, "homo_energy": -11.4491, "lumo_energy": -1.537, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4235717469644 + "Etot": -463.42357174130126 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.30490715990266143 + "Etot": -0.304907159899124 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -21.435202378510986, - 2.6571322950390056e-16, - -4.37602007194643, - -7.692298871074486e-08, - -3.9136315937898307, - -1.439344195691355e-07, - -4.030652983060103, - -1.79532798161957e-07, + -21.435203094238208, + 2.5743553180639357e-16, + -4.376019888262526, + -8.090078778822202e-08, + -3.9136319833779885, + -1.463179931140181e-07, + -4.030653384461964, + -1.809114402757389e-07, 0.0, 0.0, 0.0, 0.0, - -4.37602007194643, - 7.692298871074486e-08, - -19.750520693759416, - 5.031556696074894e-16, - 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-0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json index d17a5d5d7..5761060f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.469266131324065 + "Etot": 5.469266131323792 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.002442991997423, - 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-1.4592611078182467, - 4.38184817371979e-07, + -0.1420961718187338, + 4.571657947682154e-17, + -1.459261107819017, + 4.381860142119096e-07, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182467, - -4.38184817371979e-07, - -0.010357408133004042, - 3.985289571493057e-16 + -1.459261107819017, + -4.381860142119096e-07, + -0.010357408130847713, + 2.3260682791606164e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -16.829126964499842, - 8.402267757376484e-16, - -4.083288815899361, - -6.746858288611483e-08, - -3.63022777989711, - -1.3764176978827508e-07, - -3.7521803542656507, - -1.7035891609169329e-07, + -16.82912757024302, + 3.213704065721704e-17, + -4.083288568104239, + -7.149587124414359e-08, + -3.630228156515314, + -1.4056054223223194e-07, + -3.752180738406381, + -1.7230540434496096e-07, 0.0, 0.0, 0.0, 0.0, - -4.083288815899361, - 6.746858288611483e-08, - -15.526346408582484, - 3.6649147822840886e-16, - -3.3476224889545096, - 8.506150415078257e-09, - 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3.012402113478714e-08, + -10.989894573390332, + 1.4316146885675396e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.1420961718183451, - -3.3545783235686453e-17, - -1.4592611078182427, - 4.381848173315212e-07, + -0.14209617181878742, + 8.243912095016296e-17, + -1.459261107819027, + 4.38186014110025e-07, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4592611078182427, - -4.381848173315212e-07, - -0.010357408132978488, - 2.8574784418484947e-16 + -1.459261107819027, + -4.38186014110025e-07, + -0.010357408130865843, + 2.7979754908396873e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5693376735164941, - 0.5825895640173426, - 0.5083587211954524, - 0.5080977058371394, - 0.5197444005992377, - 0.570485089019201 + 0.5693376708479958, + 0.5825896703689013, + 0.5083587450305308, + 0.5080978419160914, + 0.5197444005989147, + 0.5704850890181242 ], [ - 0.5693376735164941, - 0.5825895640173426, - 0.5083587211954524, - 0.5080977058371394, - 0.5197444005992377, - 0.570485089019201 + 0.5693376708479958, + 0.5825896703689013, + 0.5083587450305308, + 0.5080978419160914, + 0.5197444005989147, + 0.5704850890181242 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json index 29408f19c..036161ba6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79590079779413, - -3.304295848378811e-16, - 13.729815346038968, - -0.500580248113559, + 183.7959007977941, + -4.071364527466749e-16, + 13.729815346038974, + -0.5005802481135582, 8.827031962245036, - -0.8042330060673835, - 7.46138192232463, - 1.9101196785479897, - 13.729815346038968, - 0.500580248113559, - 162.8905705721313, - 1.0620950941217607e-16, - 4.923792365802512, - 0.17176252287331648, - 3.542150305394275, - 0.225018656860711, + -0.804233006067384, + 7.461381922324633, + 1.9101196785479904, + 13.729815346038974, + 0.5005802481135582, + 162.89057057213137, + -4.3663909425005725e-16, + 4.923792365802514, + 0.17176252287331545, + 3.5421503053942778, + 0.22501865686071407, 8.827031962245036, - 0.8042330060673835, - 4.923792365802512, - -0.17176252287331648, - 156.4339752204301, - 2.1241901882435215e-16, - 1.9840661421328467, - -0.2191886330590432, - 7.46138192232463, - -1.9101196785479897, - 3.542150305394275, - -0.225018656860711, - 1.9840661421328467, - 0.2191886330590432, + 0.804233006067384, + 4.923792365802514, + -0.17176252287331545, + 156.43397522043009, + 4.867935848058069e-17, + 1.9840661421328458, + -0.21918863305904548, + 7.461381922324633, + -1.9101196785479904, + 3.5421503053942778, + -0.22501865686071407, + 1.9840661421328458, + 0.21918863305904548, 157.22851158886652, - 5.428486036622332e-16 + -1.6521479241894055e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.83028962866354, - 2.4782218862841085e-16, - 12.934539986143763, - 1.0711899909290257, - 9.417653437584077, + 183.8302896286635, + -3.304295848378811e-16, + 12.934539986143761, + 1.0711899909290281, + 9.417653437584073, 0.3277684199454836, - 7.350678292217662, - 0.9332294429671746, - 12.934539986143763, - -1.0711899909290257, + 7.350678292217667, + 0.9332294429671747, + 12.934539986143761, + -1.0711899909290281, 163.8457272165117, - 3.5698196219092506e-16, + 3.0682747163517545e-16, 5.418545801814322, - 0.6781814233678326, - 3.7099578474168764, - -1.4805475922218605, - 9.417653437584077, + 0.6781814233678316, + 3.7099578474168786, + -1.480547592221859, + 9.417653437584073, -0.3277684199454836, 5.418545801814322, - -0.6781814233678326, - 159.70714706680303, - -9.440845281082317e-17, - 2.4681894626034384, - -0.08127924327851938, - 7.350678292217662, - -0.9332294429671746, - 3.7099578474168764, - 1.4805475922218605, - 2.4681894626034384, - 0.08127924327851938, + -0.6781814233678316, + 159.70714706680297, + -1.475132075169112e-16, + 2.468189462603434, + -0.0812792432785193, + 7.350678292217667, + -0.9332294429671747, + 3.7099578474168786, + 1.480547592221859, + 2.468189462603434, + 0.0812792432785193, 156.60497267199406, - 3.304295848378811e-16 + 3.0682747163517545e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json index b04878a92..01584c894 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-dft_init.json @@ -272,37 +272,37 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.56220745553753 + "Etot": -465.5622074555372 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.5622076131833 + "Etot": -465.56220761318366 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.5622076426808, - "delta_E": 1.5764603201478553e-07 + "Etot": -465.56220764268164, + "delta_E": 1.576463220375543e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.56220765352754, - "delta_E": 2.9497345566813703e-08 + "Etot": -465.56220765352833, + "delta_E": 2.949792561234851e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.56220765546277, - "delta_E": 1.0846851487103447e-08 + "Etot": -465.562207655462, + "delta_E": 1.0846754812847737e-08 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.3053752370743439 + "Etot": -0.30537526491893674 } ] }, @@ -316,50 +316,50 @@ ], "complex128", [ - -16.828924478754892, - 8.604886948201644e-16, - -4.083300728496802, - -6.7474156331286e-08, - -3.6302132059060854, - -1.3764194249201043e-07, - -3.7521664673823385, - -1.7035430236410614e-07, + -16.82892510071072, + 5.104728691864869e-16, + -4.083300477526787, + -7.150136445023743e-08, + -3.6302135822736368, + -1.4056088689060485e-07, + -3.7521668516204967, + -1.72300959123044e-07, 0.0, 0.0, 0.0, 0.0, - -4.083300728496802, - 6.7474156331286e-08, - -15.526184876417163, - 5.142794216664397e-16, - -3.347608203988625, - 8.50661000870973e-09, - -3.4950816346667537, - -1.9226504542546988e-07, + -4.083300477526787, + 7.150136445023743e-08, + -15.52618403549022, + 1.0972450069595142e-16, + -3.3476078834029277, + 7.99124219485835e-09, + -3.495081347108397, + -1.9179760723454804e-07, 0.0, 0.0, 0.0, 0.0, - -3.6302132059060854, - 1.3764194249201043e-07, - -3.347608203988625, - -8.50661000870973e-09, - -10.806587644571067, - 5.289287553662421e-16, - -3.774798519113832, - -3.075744879125778e-08, + -3.6302135822736368, + 1.4056088689060485e-07, + -3.3476078834029277, + -7.99124219485835e-09, + -10.806587903059807, + 8.038526693919257e-16, + -3.7747986480123292, + -3.011326160214481e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521664673823385, - 1.7035430236410614e-07, - -3.4950816346667537, - 1.9226504542546988e-07, - -3.774798519113832, - 3.075744879125778e-08, - -10.98959112160525, - 5.676296115554448e-16, + -3.7521668516204967, + 1.72300959123044e-07, + -3.495081347108397, + 1.9179760723454804e-07, + -3.7747986480123292, + 3.011326160214481e-08, + -10.989591157166807, + 1.9852345744714e-16, 0.0, 0.0, 0.0, @@ -372,10 +372,10 @@ 0.0, 0.0, 0.0, - -0.1422681315498563, - -2.101815611095067e-17, - -1.4593236396507845, - 4.3816564449814546e-07, + -0.1422681395329499, + 1.4614805309248789e-16, + -1.4593236379817762, + 4.381669014814016e-07, 0.0, 0.0, 0.0, @@ -384,10 +384,10 @@ 0.0, 0.0, 0.0, - -1.4593236396507845, - -4.3816564449814546e-07, - -0.010419486987277515, - 5.370683395015352e-16 + -1.4593236379817762, + -4.381669014814016e-07, + -0.010419492926550969, + -1.1763962215673596e-17 ] ] }, @@ -399,50 +399,50 @@ ], "complex128", [ - -16.82892447875489, - 1.2009925228289666e-16, - -4.083300728496802, - -6.747415697729747e-08, - -3.6302132059060854, - -1.37641942893733e-07, - -3.7521664673823385, - -1.7035430199506545e-07, + -16.82892510071073, + 3.507991519176735e-16, + -4.083300477526787, + -7.150136534505461e-08, + -3.63021358227364, + -1.4056088748837453e-07, + -3.7521668516204967, + -1.7230096092889888e-07, 0.0, 0.0, 0.0, 0.0, - -4.083300728496802, - 6.747415697729747e-08, - -15.52618487641716, - 6.624705302070767e-16, - -3.347608203988625, - 8.506609916757926e-09, - -3.4950816346667537, - -1.9226504556808553e-07, + -4.083300477526787, + 7.150136534505461e-08, + -15.526184035490214, + -3.927302076947733e-16, + -3.347607883402925, + 7.991242249096913e-09, + -3.495081347108397, + -1.9179760816086272e-07, 0.0, 0.0, 0.0, 0.0, - -3.6302132059060854, - 1.37641942893733e-07, - -3.347608203988625, - -8.506609916757926e-09, - -10.80658764457106, - 7.996999439116362e-16, - -3.774798519113832, - -3.075744851276842e-08, + -3.63021358227364, + 1.4056088748837453e-07, + -3.347607883402925, + -7.991242249096913e-09, + -10.806587903059807, + 1.6678992177433956e-15, + -3.7747986480123266, + -3.0113261963352475e-08, 0.0, 0.0, 0.0, 0.0, - -3.7521664673823385, - 1.7035430199506545e-07, - -3.4950816346667537, - 1.9226504556808553e-07, - -3.774798519113832, - 3.075744851276842e-08, - -10.989591121605244, - 1.7199872756614083e-15, + -3.7521668516204967, + 1.7230096092889888e-07, + -3.495081347108397, + 1.9179760816086272e-07, + -3.7747986480123266, + 3.0113261963352475e-08, + -10.9895911571668, + -1.8044987077804644e-16, 0.0, 0.0, 0.0, @@ -455,10 +455,10 @@ 0.0, 0.0, 0.0, - -0.14226813154982101, - -9.092637491628297e-18, - -1.4593236396507798, - 4.381656445532452e-07, + -0.14226813953292497, + 7.754900950212235e-17, + -1.4593236379817747, + 4.3816690145173193e-07, 0.0, 0.0, 0.0, @@ -467,10 +467,10 @@ 0.0, 0.0, 0.0, - -1.4593236396507798, - -4.381656445532452e-07, - -0.010419486987281875, - 5.474406095010888e-16 + -1.4593236379817747, + -4.3816690145173193e-07, + -0.010419492926523874, + 1.7858677824682854e-16 ] ] } @@ -515,5 +515,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-pw2wan.json index a23c7203d..91ef67c6e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-w2kcp.json index afbc61f22..933d0f8bf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json index ae3f04dea..6a00643d3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann.json @@ -150,9 +150,9 @@ ] ], "spreads": [ - 0.45217947, - 0.50927286, - 0.50456693, + 0.45217945, + 0.50927288, + 0.50456692, 0.50066337 ] }, @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann_preproc.json index 7bc6a8a37..f4a4af16b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-pw2wan.json index 0c86ed11c..30f97ff91 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-w2kcp.json index f53b89225..08089e3b6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann.json index 8035cd6f4..5b9988082 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann_preproc.json index f79b9b1a2..615895df4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json index ce99ae003..ac0beaef9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json index 1887de4b7..e7789ede9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json index b3deafbaa..bbc53a6fc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_2-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17130102653555504, - 0.03783476610926074, - 0.02934923854436039, - 0.0014466873206407378, - 0.0006465500046246934, - 0.0013574259182070167, - 0.0002027726348944678, - 0.18460031173315966, - 0.01387352611533993, - 0.00994969441529625, - 0.0008905020070109616, - -0.00012603165925942334, - -0.00048034341135191135, - -0.00029106609537420016, - 0.12052096787212492, - 0.007656770235990971, - 0.009626760162279566, - 8.942970866182844e-05, - -0.0006295846272682165, - -0.0008379331923496769, - -0.00025235951404259827, - 0.09111909125251286, - 0.002916859246589861, - 0.004771967031592744, - -8.781269640451152e-05, - -0.0004297532996173513, - -0.00048665123489279093, - -0.0001240508821925693, - 0.06381183786170216, - 0.0029718638806755086, - 0.004342773188123834, - -0.00012857780784119135, - -0.00027597536920310984, - -0.00026095801375108126, - -5.7491447702981305e-05, 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json index b63445967..90d8521b1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -444.3539879413638, + "energy": -444.3539881835451, "odd_energy": 0.0, "homo_energy": 1.9299, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.7085 ] ], - "lambda_ii": -24.233878488601697, + "lambda_ii": -24.2338782020578, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -441.5996745958304 + "Etot": -441.5996748890001 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.0278331936136 + "Etot": -444.0278334428215 }, { "iteration": 3, "eff iteration": 3, - "Etot": -444.2979456356573, - "delta_E": 2.4281585977833178 + "Etot": -444.2979458784892, + "delta_E": 2.428158553821477 }, { "iteration": 4, "eff iteration": 4, - "Etot": -444.343924594856, - "delta_E": 0.2701124420435932 + "Etot": -444.3439248368311, + "delta_E": 0.2701124356676367 }, { "iteration": 5, "eff iteration": 5, - "Etot": -444.35163644212395, - "delta_E": 0.04597895919881378 + "Etot": -444.35163668410667, + "delta_E": 0.045978958341891925 }, { "iteration": 6, "eff iteration": 6, - "Etot": -444.3534140460826, - "delta_E": 0.007711847267935434 + "Etot": -444.3534142880979, + "delta_E": 0.00771184727557258 }, { "iteration": 7, "eff iteration": 7, - "Etot": -444.35376508828733, - "delta_E": 0.001777603958545215 + "Etot": -444.3537653303059, + "delta_E": 0.0017776039913177894 }, { "iteration": 8, "eff iteration": 8, - "Etot": -444.3539181831225, - "delta_E": 0.0003510422046494617 + "Etot": -444.35391842516117, + "delta_E": 0.0003510422078397243 }, { "iteration": 9, "eff iteration": 9, - "Etot": -444.3539740024405, - "delta_E": 0.00015309483514527848 + "Etot": -444.3539742444933, + "delta_E": 0.000153094855350199 }, { "iteration": 10, "eff iteration": 10, - "Etot": -444.3539809585964, - "delta_E": 5.581931809079779e-05 + "Etot": -444.35398120065236, + "delta_E": 5.5819332108565314e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -444.3539846312535, - "delta_E": 6.956155850840495e-06 + "Etot": -444.353984873311, + "delta_E": 6.956159137765049e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -444.35398631539437, - "delta_E": 3.672657196725968e-06 + "Etot": -444.35398655744996, + "delta_E": 3.672658646839662e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -444.3539877414899, - "delta_E": 1.6841409398351127e-06 + "Etot": -444.35398798354413, + "delta_E": 1.6841390063500147e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - 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2.7688715330549323e-08, + -3.5008952631056753, + -2.873735207054193e-07, + -2.5078870657788834, + -1.3769585299823972e-07, + -17.25092827723887, + 2.2338875602936355e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json index 96b552b16..b7dc02562 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -443.88639205443445, + "energy": -443.8863913986401, "odd_energy": 0.0, "homo_energy": 1.8218, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -27.4518, + -27.4519, NaN, - -13.9066, + -13.9068, 1.8218 ], [ - -36.2463, - -22.8583, - -15.7649, - -14.7602 + -36.2464, + -22.8584, + -15.765, + -14.7603 ] ], - "lambda_ii": -24.764629926717898, + "lambda_ii": -24.764760272356796, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -441.05690644143084 + "Etot": -441.05690605392004 }, { "iteration": 2, "eff iteration": 2, - "Etot": -443.5503795858102 + "Etot": -443.55037925259705 }, { "iteration": 3, "eff iteration": 3, - "Etot": -443.8281259834076, - "delta_E": 2.4934731443794558 + "Etot": -443.8281256580221, + "delta_E": 2.4934731986771332 }, { "iteration": 4, "eff iteration": 4, - "Etot": -443.8756241832884, - "delta_E": 0.27774639759749914 + "Etot": -443.8756238589605, + "delta_E": 0.277746405425017 }, { "iteration": 5, "eff iteration": 5, - "Etot": 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"eff iteration": 11, - "Etot": -443.88639050686726, - "delta_E": 1.8868945318318754e-05 + "Etot": -443.88639018235654, + "delta_E": 1.8868936037590296e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -443.88639177917446, - "delta_E": 2.655982386885182e-06 + "Etot": -443.8863904561412, + "delta_E": 2.6559811301198535e-06 }, { "iteration": 13, - "eff iteration": 16, - "Etot": -443.88639201617315, - "delta_E": 1.272306967183299e-06 + "eff iteration": 13, + "Etot": -443.88639079068065, + "delta_E": 2.7378477900558764e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.788866887663737, - 9.046421612266567e-16, - -3.793499864506849e-05, - -3.1978218572989796e-12, - -3.5156378931887335, - -2.1627468917705602e-07, - -3.6196982733649685, - -2.9152528319723172e-08, - -3.793499864506849e-05, - 3.1978218572989796e-12, - -0.0002476462992671791, - -7.645610320036977e-21, - -4.217961399112821, - -1.5230092128143325e-07, - -4.318611736219281, - 2.5267275013918723e-07, - 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2.8962188587751244e-08, + -4.318613373174987, + -2.5234269923773186e-07, + -2.633033406557237, + -1.6578848705178529e-07, + -16.572553151524545, + 2.5998351319630935e-15 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -24.319853102104695, - 4.822632022402484e-16, - -3.8713203492876858, - -2.887366014780898e-07, - -3.352402353424541, - -2.1680930877328277e-07, - -3.4529451329926486, - 4.32919032022311e-10, - -3.8713203492876858, - 2.887366014780898e-07, - -30.86209474887834, - -6.420414247250271e-17, - -4.328421950725806, - -2.7930869547079357e-07, - -4.446601729810989, - 3.793455077266509e-07, - -3.352402353424541, - 2.1680930877328277e-07, - -4.328421950725806, - 2.7930869547079357e-07, - -17.190950811745104, - 2.071204144575099e-15, - -2.4626348624912424, - 1.918283835624352e-07, - -3.4529451329926486, - -4.32919032022311e-10, - -4.446601729810989, - -3.793455077266509e-07, - -2.4626348624912424, - -1.918283835624352e-07, - -17.256766520642596, - 1.0885750834017802e-15 + -24.319962799006053, + 6.999522573523747e-16, + -3.871320691846238, + -2.852477143562568e-07, + -3.352407265929246, + -2.1670657485789869e-07, + -3.4529483814363173, + 6.96002846525177e-10, + -3.871320691846238, + 2.852477143562568e-07, + -30.862212106135306, + 1.7056007538834455e-16, + -4.328426404661104, + -2.810828742324907e-07, + -4.44660677317832, + 3.777614634499221e-07, + -3.352407265929246, + 2.1670657485789869e-07, + -4.328426404661104, + 2.810828742324907e-07, + -17.191075729783723, + 5.042732786556359e-16, + -2.4626318058958976, + 1.9192437332529336e-07, + -3.4529483814363173, + -6.96002846525177e-10, + -4.44660677317832, + -3.777614634499221e-07, + -2.4626318058958976, + -1.9192437332529336e-07, + -17.25689010290283, + 5.556054934479743e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json index a176d18de..838b7d215 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -452.1885102772443, + "energy": -452.18850633703596, "odd_energy": 0.0, "homo_energy": 0.7199, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -29.4527, - -20.7933, + -29.4528, + -20.7935, NaN, 0.7199 ], [ - -34.0786, - -21.6168, - -18.1495, - -15.1777 + -34.0788, + -21.617, + -18.1496, + -15.1779 ] ], - "lambda_ii": -16.20852690824218, + "lambda_ii": -16.20872595523603, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -449.0596803320291 + "Etot": -449.0596791933611 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.76290235994185 + "Etot": -451.7629013818997 }, { "iteration": 3, "eff iteration": 3, - "Etot": -452.11756488611263, - "delta_E": 2.7032220279128585 + "Etot": -452.11756392473126, + "delta_E": 2.7032221885385823 }, { "iteration": 4, "eff iteration": 4, - "Etot": -452.17687216843643, - "delta_E": 0.3546625261707809 + "Etot": -452.1768712090099, + "delta_E": 0.35466254283163096 }, { "iteration": 5, "eff iteration": 5, - "Etot": -452.1856237146943, - "delta_E": 0.05930728232380436 + "Etot": -452.1856227558133, + "delta_E": 0.059307284278656565 }, { "iteration": 6, "eff iteration": 6, - "Etot": -452.1877352331107, - "delta_E": 0.008751546257873683 + "Etot": -452.1877342744487, + "delta_E": 0.00875154680330982 }, { "iteration": 7, "eff iteration": 7, - "Etot": -452.18833702585044, - "delta_E": 0.0021115184162519363 + "Etot": -452.1883360672731, + "delta_E": 0.0021115186355091585 }, { "iteration": 8, "eff iteration": 8, - "Etot": -452.1884385231628, - "delta_E": 0.0006017927398639226 + "Etot": -452.1884375646037, + "delta_E": 0.0006017928242605467 }, { "iteration": 9, "eff iteration": 9, - "Etot": -452.1884890782282, - "delta_E": 0.00010149731234901771 + "Etot": -452.18848811967246, + "delta_E": 0.00010149733081380019 }, { "iteration": 10, "eff iteration": 10, - "Etot": -452.18849280311514, - "delta_E": 5.0555065542477844e-05 + "Etot": -452.1884918445547, + "delta_E": 5.0555068539379114e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -452.1885072578771, - "delta_E": 3.724886816795645e-06 + "Etot": -452.1885062993085, + "delta_E": 3.7248824664540184e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -452.1885085842718, - "delta_E": 1.445476197115701e-05 + "Etot": -452.1885076257042, + "delta_E": 1.4454753657170924e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -452.18850973724034, - "delta_E": 1.3263945697729426e-06 + "Etot": -452.1885080389382, + "delta_E": 1.3263957298640068e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.85351210881377, - 1.442345573267481e-15, - -3.2638715337340023, - -2.923837779854275e-07, - -4.1496999285734676e-05, - -2.224659634466506e-12, - -3.6319785568265726, - -7.402209661079442e-08, - -3.2638715337340023, - 2.923837779854275e-07, - -24.2681368613734, - 6.949753860077316e-17, - -4.2062136648090085e-05, - -1.6835677963331843e-12, - -3.6499573097386366, - 2.7260345221586256e-07, - -4.1496999285734676e-05, - 2.224659634466506e-12, - -4.2062136648090085e-05, - 1.6835677963331843e-12, - -0.00016208526908242173, - 5.256499902936353e-21, - -3.4298252863498213, - 1.663486195753199e-07, - -3.6319785568265726, - 7.402209661079442e-08, - -3.6499573097386366, - -2.7260345221586256e-07, - -3.4298252863498213, - -1.663486195753199e-07, - -16.56313890268534, - 7.257693026592046e-16 + -23.853660590925042, + 3.9428011939544185e-16, + -3.263872755126434, + -2.922590325980245e-07, + -4.149712599788641e-05, + -2.2222251503660694e-12, + -3.6319716579689256, + -7.397075106693715e-08, + -3.263872755126434, + 2.922590325980245e-07, + -24.268285330432107, + 1.9812149656154476e-17, + -4.2062258864762266e-05, + -1.6824713040886515e-12, + -3.649949841058551, + 2.725638267611466e-07, + -4.149712599788641e-05, + 2.2222251503660694e-12, + -4.2062258864762266e-05, + 1.6824713040886515e-12, + -0.00016208725955236034, + 2.662202632914373e-21, + -3.4298417920807687, + 1.6621947638860103e-07, + -3.6319716579689256, + 7.397075106693715e-08, + -3.649949841058551, + -2.725638267611466e-07, + -3.4298417920807687, + -1.6621947638860103e-07, + -16.563322145605248, + 3.556103252524997e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -24.567293855113483, - 1.2733035484736586e-15, - -3.15462342979479, - -2.962170023952383e-07, - -4.347136741161461, - -2.912183104563903e-07, - -3.4791301164404604, - -8.486275055417879e-08, - -3.15462342979479, - 2.962170023952383e-07, - -24.977272145513773, - 2.174670426534678e-15, - -4.4153416433749415, - -7.185266620036772e-08, - -3.4974313406505195, - 2.7388477572168835e-07, - -4.347136741161461, - 2.912183104563903e-07, - -4.4153416433749415, - 7.185266620036772e-08, - -22.003462115381687, - -3.53077327923595e-17, - -3.613479034446969, - 8.34578471415753e-08, - -3.4791301164404604, - 8.486275055417879e-08, - -3.4974313406505195, - -2.7388477572168835e-07, - -3.613479034446969, - -8.34578471415753e-08, - -17.474599717731802, - 3.1069636204057645e-16 + -24.567455524329535, + 4.659430624553822e-16, + -3.1546250537097125, + -2.9609316234443555e-07, + -4.347151061917642, + -2.898684719192569e-07, + -3.479120333290041, + -8.480329500436162e-08, + -3.1546250537097125, + 2.9609316234443555e-07, + -24.977433879667167, + 1.2049391232150464e-15, + -4.415356067382467, + -7.055986835467083e-08, + -3.4974215002504425, + 2.7385545424398796e-07, + -4.347151061917642, + 2.898684719192569e-07, + -4.415356067382467, + 7.055986835467083e-08, + -22.00369734238946, + -8.450300935259928e-16, + -3.6134900877832, + 8.275900351728453e-08, + -3.479120333290041, + 8.480329500436162e-08, + -3.4974215002504425, + -2.7385545424398796e-07, + -3.6134900877832, + -8.275900351728453e-08, + -17.474792669213326, + 1.5127932306490232e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json index ed923cd92..0dd39fa86 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -452.13438092442317, + "energy": -452.1343810305475, "odd_energy": 0.0, - "homo_energy": -14.5474, + "homo_energy": -14.5477, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -29.3031, - -20.8091, - -14.5474, - -16.2718 + -29.3034, + -20.8094, + -14.5477, + -16.272 ], [ - -34.1201, - -21.6362, - -18.0935, - -15.2048 + -34.1204, + -21.6365, + -18.0938, + -15.2051 ] ], - "lambda_ii": -16.271825339690686, + "lambda_ii": -16.27199114943751, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -449.0082662185284 + "Etot": -449.0082674531475 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.70908813142694 + "Etot": -451.70909208601927 }, { "iteration": 3, "eff iteration": 3, - "Etot": -452.06308948911504, - "delta_E": 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"delta_E": 0.00012961997629548167 + "Etot": -452.13437159272667, + "delta_E": 0.00012980207637049257 }, { "iteration": 10, "eff iteration": 10, - "Etot": -452.1343784404543, - "delta_E": 3.0506096567960963e-05 + "Etot": -452.1343760271412, + "delta_E": 3.0010114616288512e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -452.1343797780252, - "delta_E": 8.080018918384209e-06 + "Etot": -452.13437899078116, + "delta_E": 4.4344145619960515e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -452.1343806212641, - "delta_E": 1.337570983797641e-06 + "Etot": -452.1343798054437, + "delta_E": 2.9636398915954322e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -452.134380878376, - "delta_E": 8.432387782974201e-07 + "Etot": -452.1343803573428, + "delta_E": 8.146627383872294e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.869222682575746, - 7.483552424017884e-16, - -3.26149036486006, - -2.7187987236405723e-07, - -3.5246113464136086, - -2.2684834183500832e-07, 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-4.293626688116028e-05, + 2.9062808712051136e-12, + -3.5246824775693466, + 2.2694994463524457e-07, + -3.5592729681703834, + 1.9158319217502637e-07, + -16.510137208563673, + 9.993472396977214e-16, + -3.431331550798357e-05, + 1.3816348443709994e-12, + -4.2606772399460016e-05, + 8.379881944720136e-13, + -4.293626688116028e-05, + -2.9062808712051136e-12, + -3.431331550798357e-05, + -1.3816348443709994e-12, + -0.00016271991149437512, + -2.3804313710945624e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -24.580752884884596, - 1.1603485274404194e-15, - -3.148145358954723, - -2.5930420791525395e-07, - -3.379708260127281, - -2.319282643178198e-07, - -4.4380629578701525, - -1.695918424814129e-07, - -3.148145358954723, - 2.5930420791525395e-07, - -24.989392983126958, - 1.1755684855607024e-15, - -3.4123782059713754, - -2.0914804419259794e-07, - -4.494986453660417, - 1.9885058158128165e-07, - -3.379708260127281, - 2.319282643178198e-07, - -3.4123782059713754, - 2.0914804419259794e-07, - 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-2.4371964003062885e-07, + -22.056045122212456, + 5.386667969038503e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json index 7c7fcd803..6292f3f0c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.7572 ] ], - "lambda_ii": -1.5851919681702498, + "lambda_ii": -1.5851919678339377, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.708559142642 + "Etot": -466.7085591426408 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.7420239901479 + "Etot": -466.7420239901896 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.74954334893357, - "delta_E": 0.03346484750604116 + "Etot": -466.7495433489871, + "delta_E": 0.03346484754867324 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.75168753928386, - "delta_E": 0.007519358785645121 + "Etot": -466.75168753933934, + "delta_E": 0.007519358797729425 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.75234842913153, - "delta_E": 0.0021441903502533183 + "Etot": -466.7523484291881, + "delta_E": 0.002144190351993459 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.7525489155911, - "delta_E": 0.0006608898475106537 + "Etot": -466.75254891564583, + "delta_E": 0.0006608898487674386 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.75260921687, - "delta_E": 0.00020048645956826245 + "Etot": -466.75260921692364, + "delta_E": 0.00020048645792479825 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.752625621904, - "delta_E": 6.030127888854662e-05 + "Etot": -466.7526256219586, + "delta_E": 6.030127763178341e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.7526277226459, - "delta_E": 1.6405033989175623e-05 + "Etot": -466.752627722699, + "delta_E": 1.6405035052592423e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.7526299208354, - "delta_E": 2.100742016708696e-06 + "Etot": -466.7526299208879, + "delta_E": 2.1007404699206014e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.7526304816098, - "delta_E": 2.1981893764096416e-06 + "Etot": -466.75263048166283, + "delta_E": 2.1981888930383742e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -16.771900996866183, - 1.17768940995743e-15, - -3.316503327037729, - -2.812154382532095e-07, - -3.6886629660579704, - -2.3020040588511112e-07, - -3.7959681153026437, - -7.381870669105564e-08, - -0.037367795576219436, - -4.585208594469306e-07, - -3.316503327037729, - 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-9.850678616290656, - 1.2260285771324521e-15 + -16.581588069731303, + 5.659887758432764e-16, + -3.33802047614515, + -2.8213107590804974e-07, + -3.676389523386023, + -2.3337236772722362e-07, + -3.7871488582376407, + -7.138108217428312e-08, + -3.33802047614515, + 2.8213107590804974e-07, + -17.575541199482256, + 9.199765143357859e-16, + -3.804237015858192, + -1.4926357099756034e-07, + -3.8952662720111175, + 2.4708926589857713e-07, + -3.676389523386023, + 2.3337236772722362e-07, + -3.804237015858192, + 1.4926357099756034e-07, + -9.805782587319678, + 8.037928862072386e-16, + -3.0696524013645696, + 1.4937947755374672e-07, + -3.7871488582376407, + 7.138108217428312e-08, + -3.8952662720111175, + -2.4708926589857713e-07, + -3.0696524013645696, + -1.4937947755374672e-07, + -9.850677642000289, + 8.385262299941628e-16 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json index d9038d18a..343a99d66 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -241,7 +241,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1464.5980184955065 + "Etot": 1464.5980184955063 } ], "empty": [] @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96611985151162, - 4.248380376487042e-16, - 13.904178522595727, - -0.5383295316974025, - 8.947184429696774, - -0.75608223301111, - 7.574895340483136, + 183.96611985151156, + 8.378750186960558e-16, + 13.90417852259573, + -0.5383295316974012, + 8.947184429696776, + 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-1.9051880695921133, + 156.40066816072104, + 6.520083772247476e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json index b9e3d260b..101fa2cca 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.5675090631296, - "odd_energy": 1.99494524106441, + "energy": -463.56750905224504, + "odd_energy": 1.994945249227825, "homo_energy": -11.4039, 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"__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json index 2669dd75c..ab3cf489a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1.json @@ -119,7 +119,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -465.13076648594296, + "energy": -465.13076648322186, "odd_energy": 0.0, "homo_energy": 0.7659, "lumo_energy": null, @@ -140,7 +140,7 @@ -5.9745 ] ], - "lambda_ii": 0.7656445653897783, + "lambda_ii": 0.7656445653698418, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 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"delta_E": 0.0006270116075065628 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.13073276851117, - "delta_E": 0.0001790265578676559 + "Etot": -465.13073276823883, + "delta_E": 0.0001790265550641024 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.1307535851429, - "delta_E": 4.545395534430451e-05 + "Etot": -465.1307535848661, + "delta_E": 4.5453957084442576e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.13076209973286, - "delta_E": 2.081663159002093e-05 + "Etot": -465.13076209945154, + "delta_E": 2.0816627239679303e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.1307651062496, - "delta_E": 8.51458999925176e-06 + "Etot": -465.1307651059652, + "delta_E": 8.514585455561824e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -465.1307663029945, - "delta_E": 3.0065167607993926e-06 + "Etot": -465.13076630271263, + "delta_E": 3.006513763897577e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -16.494446952261786, - 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4.009644129003331e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json index c0b63b5ea..008e15379 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -241,7 +241,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1464.5980184955065 + "Etot": 1464.5980184955063 } ], "empty": [] @@ -256,56 +256,56 @@ ], "complex128", [ - 183.96611985151162, - 4.248380376487042e-16, - 13.904178522595727, - -0.5383295316974025, - 8.947184429696774, - -0.75608223301111, - 7.574895340483136, + 183.96611985151156, + 8.378750186960558e-16, + 13.90417852259573, + -0.5383295316974012, + 8.947184429696776, + -0.7560822330111081, + 7.574895340483138, 1.9017597513105104, - 6.214804586840819, - -1.0855962517930697, - 13.904178522595727, - 0.5383295316974025, - 162.7881767710391, - -3.7173328294261637e-16, - 4.956917788700006, - 0.09048223101660333, - 3.5705459146204914, - 0.20302024768030172, - 2.2666282567002947, - -0.3568750990422662, - 8.947184429696774, - 0.75608223301111, - 4.956917788700006, - -0.09048223101660333, - 156.2733092741361, - -1.1801056601352897e-16, - 1.9287038533044938, - -0.1638431204795495, - 1.019679197773986, - -1.1798030662993502, - 7.574895340483136, + 6.214804586840813, + -1.0855962517930673, + 13.90417852259573, + 0.5383295316974012, + 162.78817677103913, + -2.7732483013179303e-16, + 4.956917788700009, + 0.09048223101660115, + 3.5705459146204936, + 0.20302024768030155, + 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157.82770214451617, - 6.667596979764386e-16 + 8.496760752974086e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.5354327473245, - 1.0974982639258193e-15, + 1.026691924317702e-15, 14.63864016209532, - 0.5532558197889527, + 0.5532558197889531, 9.407739578297727, -0.9496675496322402, 7.0597836486666905, - 0.47200388765744256, + 0.4720038876574453, 14.63864016209532, - -0.5532558197889527, + -0.5532558197889531, 163.50905176495704, -6.2545599987170345e-16, - 4.912277140688475, - 0.5068563242474462, + 4.912277140688476, + 0.5068563242474473, 3.858522486877222, - -0.14824169390234876, + -0.14824169390234881, 9.407739578297727, 0.9496675496322402, - 4.912277140688475, - -0.5068563242474462, + 4.912277140688476, + -0.5068563242474473, 157.96930140560963, - -7.080633960811739e-16, - 2.8873666611650624, - 1.9051880695921102, + -5.900528300676448e-16, + 2.8873666611650655, + 1.9051880695921133, 7.0597836486666905, - -0.47200388765744256, + -0.4720038876574453, 3.858522486877222, - 0.14824169390234876, - 2.8873666611650624, - -1.9051880695921102, - 156.400668160721, - 5.192464904595275e-16 + 0.14824169390234881, + 2.8873666611650655, + -1.9051880695921133, + 156.40066816072104, + 6.520083772247476e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json index 94aca454d..34d248b9d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.5675090631296, - "odd_energy": 1.99494524106441, + "energy": -463.56750905224504, + "odd_energy": 1.994945249227825, "homo_energy": -11.4039, "lumo_energy": -1.2524, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.5675090618498 + "Etot": -463.5675090531147 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.6285631966228542 + "Etot": 1.6285631966255754 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -22.334813693093697, - 2.256911109121644e-16, - -3.6234924546171707, - -3.1142728817667364e-07, - -4.033628594973075, - -1.9172217392608785e-07, - -4.141957628091665, - -8.02558603323343e-08, + -22.334813399254077, + 1.1816615197676423e-15, + -3.623492501622665, + -3.1109206221759e-07, + -4.0336296280800035, + -1.9162313743977187e-07, + -4.1419567916476545, + -8.000276104393167e-08, 0.0, 0.0, 0.0, 0.0, - -3.6234924546171707, - 3.1142728817667364e-07, - -22.8469121686561, - -5.617629195018997e-16, - -4.091554613626703, - 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1.0143872513452867, + -8.930761464025243e-17 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json index bce11b2c1..83cc35e48 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.5624543026816 + "Etot": -465.5624543026813 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.509372079167752 + "Etot": 5.509371507014392 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.88302065760753, - 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-2.4968633189400403e-07, + -3.032122201692961, + -1.476695236396669e-07, + -10.293549014293742, + -5.5867577414227e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.2001056530323259, - 7.968270197547408e-17, - -1.5444622148843548, - 1.5733543891871753e-05, + -0.20010565303241357, + 2.965786169976844e-17, + -1.5444622148845435, + 1.5733539198008765e-05, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.5444622148843548, - -1.5733543891871753e-05, - 1.0143872513437417, - 1.0784427480144515e-16 + -1.5444622148845435, + -1.5733539198008765e-05, + 1.0143872513452867, + -8.930761464025243e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5720560653823407, - 0.5721371687444903, - 0.5269954858035172, - 0.5238534087772627, - 0.48049746891387407, - 0.5053929295775001 + 0.5720560917671523, + 0.5721367607817264, + 0.5269953333845487, + 0.5238534047057117, + 0.48049746297559276, + 0.5053928101866973 ], [ - 0.5720560653823407, - 0.5721371687444903, - 0.5269954858035172, - 0.5238534087772627, - 0.48049746891387407, - 0.5053929295775001 + 0.5720560917671523, + 0.5721367607817264, + 0.5269953333845487, + 0.5238534047057117, + 0.48049746297559276, + 0.5053928101866973 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json index 81afb57ce..1a7a99e01 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79547919331364, - 3.776338112432928e-16, - 13.72858101662089, - -0.5357393181135153, + 183.79547919331358, + 1.0325924526183787e-16, + 13.728581016620899, + -0.5357393181135136, 8.824795558442053, - -0.7613909091261897, + -0.7613909091261908, 7.480085081242426, - 1.9048613321683325, - 13.72858101662089, - 0.5357393181135153, - 162.8888980207672, - -4.661417357534395e-16, + 1.9048613321683316, + 13.728581016620899, + 0.5357393181135136, + 162.88889802076724, + -4.720422640541159e-17, 4.902471056595546, - 0.09274539761904577, - 3.5320767733657705, - 0.2025444008942914, + 0.09274539761904488, + 3.532076773365773, + 0.20254440089429127, 8.824795558442053, - 0.7613909091261897, + 0.7613909091261908, 4.902471056595546, - -0.09274539761904577, - 156.4350044928892, - -9.440845281082317e-17, - 1.8995010996907, - -0.17247230850451853, + -0.09274539761904488, + 156.43500449288925, + -1.4751320751691122e-17, + 1.8995010996907005, + -0.1724723085045194, 7.480085081242426, - -1.9048613321683325, - 3.5320767733657705, - -0.2025444008942914, - 1.8995010996907, - 0.17247230850451853, - 157.12983971107042, - -4.956443772568216e-16 + -1.9048613321683316, + 3.532076773365773, + -0.20254440089429127, + 1.8995010996907005, + 0.1724723085045194, + 157.1298397110704, + -8.260739620947026e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.81290213036252, - 3.1272799993585187e-16, - 12.944350933109122, - 1.0992962376296862, - 9.38880450539845, + 183.81290213036246, + 4.6024120745276295e-16, + 12.944350933109126, + 1.0992962376296884, + 9.388804505398443, 0.27685643987865016, - 7.360432773230437, - 0.9228855478740446, - 12.944350933109122, - -1.0992962376296862, + 7.36043277323044, + 0.9228855478740465, + 12.944350933109126, + -1.0992962376296884, 163.79503452959554, - 2.5962324522976375e-16, + 0.0, 5.451512864093453, - 0.7629101678597219, - 3.741627924078592, + 0.7629101678597197, + 3.7416279240785943, -1.4775370036478335, - 9.38880450539845, + 9.388804505398443, -0.27685643987865016, 5.451512864093453, - -0.7629101678597219, - 159.64923386276163, - 4.012359244459985e-16, - 2.4647814137596282, - -0.06896951836132424, - 7.360432773230437, - -0.9228855478740446, - 3.741627924078592, + -0.7629101678597197, + 159.64923386276158, + 2.7142430183111665e-16, + 2.4647814137596296, + -0.06896951836132278, + 7.36043277323044, + -0.9228855478740465, + 3.7416279240785943, 1.4775370036478335, - 2.4647814137596282, - 0.06896951836132424, + 2.4647814137596296, + 0.06896951836132278, 156.54116405423116, - 5.900528300676448e-16 + 3.776338112432928e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json index 5e2d04f75..dfa339bd3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-dft_init.json @@ -272,7 +272,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.5624543026816 + "Etot": -465.5624543026813 }, { "iteration": 2, @@ -282,33 +282,33 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -465.5624545775367, - "delta_E": 2.4455831470318726e-07 + "Etot": -465.5624545775364, + "delta_E": 2.4455850805169977e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.5624545891614, - "delta_E": 3.0296744987017385e-08 + "Etot": -465.56245458916226, + "delta_E": 3.029655163850487e-08 }, { "iteration": 5, "eff iteration": 5, "Etot": -465.56245459197913, - "delta_E": 1.1624789222546383e-08 + "delta_E": 1.162575596510322e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.5624545926861, - "delta_E": 2.8176678559992506e-09 + "Etot": -465.5624545926855, + "delta_E": 2.8168944619538355e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 1.6281622011252923 + "Etot": 1.628162217575118 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -17.534740356776602, - 5.012347690325695e-16, - -3.3600333018644104, - -2.8575846381212923e-07, - -3.729212696962216, - -2.2838704172610762e-07, - -3.8327848053451996, - -6.992829966760724e-08, + -17.534740114623954, + 1.7044960817273923e-16, + -3.3600333474785242, + -2.8563256664734095e-07, + -3.7292137719799525, + -2.2842656748537977e-07, + -3.8327839545945506, + -6.981876240546737e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600333018644104, - 2.8575846381212923e-07, - -17.947723165203612, - 9.01737557440244e-16, - -3.7686235136605024, - -1.4912103151083708e-07, - -3.8572483810186937, - 2.496201400320089e-07, + -3.3600333474785242, + 2.8563256664734095e-07, + -17.947723477837915, + 1.2278860087182832e-16, + -3.768623992219834, + -1.4926385467029156e-07, + -3.8572476083805247, + 2.4963449799179776e-07, 0.0, 0.0, 0.0, 0.0, - -3.729212696962216, - 2.2838704172610762e-07, - -3.7686235136605024, - 1.4912103151083708e-07, - -10.242619040590418, - 2.6508066668791423e-16, - -3.032062210559587, - 1.4760232626738841e-07, + -3.7292137719799525, + 2.2842656748537977e-07, + -3.768623992219834, + 1.4926385467029156e-07, + -10.242619958274824, + 4.0482219524788666e-16, + -3.0320621912178307, + 1.476952107869089e-07, 0.0, 0.0, 0.0, 0.0, - -3.8327848053451996, - 6.992829966760724e-08, - -3.8572483810186937, - -2.496201400320089e-07, - -3.032062210559587, - -1.4760232626738841e-07, - -10.292657707014257, - 4.46699359500161e-16, + -3.8327839545945506, + 6.981876240546737e-08, + -3.8572476083805247, + -2.4963449799179776e-07, + -3.0320621912178307, + -1.476952107869089e-07, + -10.29265670131811, + 2.620443505405061e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.20030107148162193, - 4.666725816222869e-17, - -1.5444956863168127, - 1.573592694358235e-05, + -0.2003010664372673, + 8.965478927903736e-17, + -1.544495686047225, + 1.573592223527327e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5444956863168127, - -1.573592694358235e-05, - 1.0143821720442066, - -2.3710992146108765e-17 + -1.544495686047225, + -1.573592223527327e-05, + 1.0143821752248594, + 1.7233043195536422e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -17.53474035677661, - 3.588308742227631e-16, - -3.3600333018644104, - -2.8575846288968346e-07, - -3.729212696962216, - -2.2838704212917023e-07, - -3.8327848053451996, - -6.992829995063179e-08, + -17.534740114623958, + 3.9571670527189975e-16, + -3.3600333474785216, + -2.8563256708797866e-07, + -3.7292137719799494, + -2.2842656780617756e-07, + -3.8327839545945506, + -6.981876303990905e-08, 0.0, 0.0, 0.0, 0.0, - -3.3600333018644104, - 2.8575846288968346e-07, - -17.947723165203612, - 9.068792700561998e-16, - -3.7686235136605024, - -1.491210317279487e-07, - -3.8572483810186937, - 2.496201424819234e-07, + -3.3600333474785216, + 2.8563256708797866e-07, + -17.947723477837908, + -5.072493673523149e-16, + -3.768623992219834, + -1.492638548044383e-07, + -3.8572476083805216, + 2.4963449790038416e-07, 0.0, 0.0, 0.0, 0.0, - -3.729212696962216, - 2.2838704212917023e-07, - -3.7686235136605024, - 1.491210317279487e-07, - -10.242619040590414, - -1.4384113343941045e-17, - -3.032062210559587, - 1.4760232698181393e-07, + -3.7292137719799494, + 2.2842656780617756e-07, + -3.768623992219834, + 1.492638548044383e-07, + -10.242619958274823, + 2.82283278081607e-16, + -3.032062191217828, + 1.4769521131090053e-07, 0.0, 0.0, 0.0, 0.0, - -3.8327848053451996, - 6.992829995063179e-08, - -3.8572483810186937, - -2.496201424819234e-07, - -3.032062210559587, - -1.4760232698181393e-07, - -10.292657707014257, - 1.1467131838540096e-15, + -3.8327839545945506, + 6.981876303990905e-08, + -3.8572476083805216, + -2.4963449790038416e-07, + -3.032062191217828, + -1.4769521131090053e-07, + -10.292656701318114, + 2.185053645624179e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.20030107148160195, - 4.630459751777184e-17, - -1.5444956863168229, - 1.5735926943508506e-05, + -0.2003010664373478, + 6.952496267368093e-17, + -1.5444956860471863, + 1.573592223525276e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5444956863168229, - -1.5735926943508506e-05, - 1.0143821720441604, - 1.217316120517352e-16 + -1.5444956860471863, + -1.573592223525276e-05, + 1.0143821752249083, + 4.594085645431461e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-pw2wan.json index b5bb4de84..d7c4e9c01 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-w2kcp.json index 72d90a5fc..2f085635d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json index 5c6660405..5a263d108 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann.json @@ -151,9 +151,9 @@ ], "spreads": [ 0.42637456, - 0.41692592, - 0.51075933, - 0.51151677 + 0.41692591, + 0.5107593, + 0.5115168 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann_preproc.json index f66c0e1b2..b872bed71 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-pw2wan.json index 719de5bd0..83d6ab012 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-w2kcp.json index 609012c2c..696fde00a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann.json index ddfb16dc9..cbb3aba80 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann_preproc.json index 0062d3291..922c5893b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json index 4f8d51eac..cc394201d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json index e97d50f54..9048347b4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json index 2dbb5de97..c18de086f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_20-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.24732823564968795, - 0.029970831690675315, - 0.005640373539399373, - 0.00566863157485419, - 0.0013261973094014843, - 0.00022040215329073408, - 0.00015216522378919814, - 0.2161807380152627, - 0.001608108978929337, - 0.002150213621840661, - 0.00240641222123931, - -0.0005060894871937813, - -0.0002899913781880918, - 0.00027425010988238555, - 0.1542031676166103, - 0.003370571815377329, - 0.0029576911707697635, - -0.00012359935583310558, - -0.0006313693547088002, - -0.00022175933208002014, - 0.00013357587217465683, - 0.10632885515171031, - -0.001459296733510362, - 0.0016381180400144913, - -0.0005011330505627864, - -0.00042611148065344853, - 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303162a6d..9e94f0235 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.91219625976714, + "energy": -447.9121958924135, "odd_energy": 0.0, "homo_energy": 1.578, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.4057 ] ], - "lambda_ii": -19.60349549348279, + "lambda_ii": -19.60349598430649, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -445.70622529190786 + "Etot": -445.7062248015685 }, { "iteration": 2, "eff iteration": 2, - "Etot": -447.63646449705715 + "Etot": -447.6364641104617 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.8640764473623, - "delta_E": 1.9302392051493633 + "Etot": -447.8640760744311, + "delta_E": 1.9302393088931182 }, { "iteration": 4, "eff iteration": 4, - "Etot": 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-3.5126460568684377, + -2.3919109985361884e-08, + -16.87418817537164, + 9.272272231288024e-16 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json index f469e2dda..1345a1b07 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -444.9875820455444, + "energy": -444.9875750331707, "odd_energy": 0.0, - "homo_energy": 1.859, + "homo_energy": 1.8591, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -25.2132, + -25.2056, NaN, - -12.9324, - 1.859 + -12.9236, + 1.8591 ], [ - -34.3372, - -19.4704, - -15.4314, - -13.7384 + -34.3264, + -19.4638, + -15.4231, + -13.729 ] ], - "lambda_ii": -22.74267890433569, + "lambda_ii": -22.733895906459576, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.11685441697887 + "Etot": -442.1168556606811 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.60238041858037 + "Etot": -444.60238146732127 }, { "iteration": 3, "eff iteration": 3, - "Etot": -444.907786717842, - "delta_E": 2.4855260016015666 + "Etot": -444.90778773881175, + "delta_E": 2.4855258066401373 }, { "iteration": 4, "eff iteration": 4, - "Etot": -444.96789021664074, - "delta_E": 0.3054062992614418 + "Etot": -444.9678912311075, + "delta_E": 0.30540627149040145 }, { "iteration": 5, "eff iteration": 5, - "Etot": -444.98124342753556, - "delta_E": 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-3.2749906622520326, + -3.2094332334826366e-09, + -16.96613650780806, + 2.8744900891838744e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json index 63d53b4a0..35af8f115 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.365112514741, + "energy": -451.36510788064237, "odd_energy": 0.0, "homo_energy": 1.0838, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -26.9264, - -17.6278, + -26.927, + -17.6282, NaN, 1.0838 ], [ - -32.3406, - -18.7964, - -17.3173, - -14.3839 + -32.3407, + -18.7967, + -17.3175, + -14.384 ] ], - "lambda_ii": -16.2107180944636, + "lambda_ii": -16.211883014488393, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.82726466850414 + "Etot": -447.82726649670946 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.8371303178068 + "Etot": -450.8371318512866 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.2603689442087, - "delta_E": 3.0098656493023093 + "Etot": -451.26037043931456, + "delta_E": 3.0098653545774434 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.33979653031423, - "delta_E": 0.4232386264020276 + "Etot": -451.3397980198376, + "delta_E": 0.4232385880279626 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.3561819348841, - "delta_E": 0.07942758610542987 + "Etot": -451.356183422442, + "delta_E": 0.07942758052287842 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.36191511799615, - "delta_E": 0.01638540456993933 + "Etot": -451.3619166041059, + "delta_E": 0.01638540260455196 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.3641034562967, - "delta_E": 0.005733183112089681 + "Etot": -451.36410501167273, + "delta_E": 0.005733181663812482 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.36460672046064, - "delta_E": 0.0021883383004017783 + "Etot": -451.3647628296771, + "delta_E": 0.0021884075669259106 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.36489771534116, - "delta_E": 0.0005032641639765886 + "Etot": -451.36494000727475, + "delta_E": 0.0006578180041849978 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.3650342581445, - "delta_E": 0.0002909948805232445 + "Etot": -451.36504408993994, + "delta_E": 0.00017717759776270762 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.365084983255, - "delta_E": 0.00013654280330998062 + "Etot": 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-17.01696573016437, + 4.599317799528034e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json index e6e33aa4f..539577c3a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_4-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.48405622468835, + "energy": -451.48405260829537, "odd_energy": 0.0, - "homo_energy": -13.9763, + "homo_energy": -13.9765, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -26.8424, - -17.6369, - -13.9763, - -16.0763 + -26.8425, + -17.637, + -13.9765, + -16.0765 ], [ - -32.3833, - -18.7861, - -17.27, - -14.4206 + -32.3835, + -18.7863, + -17.2702, + -14.4208 ] ], - "lambda_ii": -16.076331633363672, + "lambda_ii": -16.076475063716337, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.96204103375493 + "Etot": -447.9620384620483 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.95871094914463 + "Etot": -450.95870876115316 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.37967725951864, - "delta_E": 2.9966699153897065 + "Etot": -451.3796751165413, + "delta_E": 2.9966702991047773 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.45878614415284, - "delta_E": 0.4209663103739976 + "Etot": -451.4587815574252, + "delta_E": 0.4209663553881301 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.4751311036458, - "delta_E": 0.07910888463409771 + 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1.2435863791748813e-07, + -22.047108468655384, + 3.9749249206983275e-15 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json index a613d519c..509e24c68 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -4.3016 ] ], - "lambda_ii": 0.666895228714874, + "lambda_ii": 0.6668952284237074, "orbital_data": { "charge": [ [ @@ -244,90 +244,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.78001960423063 + "Etot": -464.78001960423035 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.26650439257065 + "Etot": -465.2665043926795 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.3786876841554, - "delta_E": 0.4864847883401235 + "Etot": -465.37868768413335, + "delta_E": 0.48648478844935 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.411756574947, - "delta_E": 0.11218329158465784 + "Etot": -465.4117565749372, + "delta_E": 0.11218329145376019 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.4225330376195, - "delta_E": 0.03306889079158179 + "Etot": -465.4225330376135, + "delta_E": 0.03306889080376432 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.4259361428431, - "delta_E": 0.010776462672584626 + "Etot": -465.42593614283055, + "delta_E": 0.010776462676451637 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.4272209241975, - "delta_E": 0.0034031052234389974 + "Etot": -465.4272209241771, + "delta_E": 0.0034031052170587434 }, { "iteration": 8, "eff iteration": 8, - 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}, { "iteration": 14, "eff iteration": 14, - "Etot": -465.4278972672872, - "delta_E": 5.034237425269619e-06 + "Etot": -465.42789726725846, + "delta_E": 5.034237038572724e-06 }, { "iteration": 15, "eff iteration": 15, - "Etot": -465.4278994214047, - "delta_E": 1.9274912130393573e-06 + "Etot": -465.4278994213793, + "delta_E": 1.9274923731304214e-06 } ], "empty": [] @@ -342,56 +342,56 @@ ], "complex128", [ - -10.809148128538794, - 2.812258630024551e-17, - -3.1972546184279302, - 1.735287899004724e-07, - -3.2043675876435898, - 1.885991955438554e-07, - -3.2045468349140203, - 3.768272994507181e-07, - -0.11709253058916864, - -8.7501254293178e-09, - -3.1972546184279302, - -1.735287899004724e-07, - -14.310680475937579, - 1.9461258826182876e-16, - -3.9037284556887513, - 1.7843066254142466e-07, - -3.9210527242795536, - 8.10452843641574e-08, - -0.12681204903860266, - 1.0900247968536008e-08, - -3.2043675876435898, - -1.885991955438554e-07, - -3.9037284556887513, - -1.7843066254142466e-07, - 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-3.242652049438761, - 2.14310735306289e-07, - -3.2244189143121016, - 3.623881957575527e-07, - -3.1733258600294514, - -1.6853872536753798e-07, - -14.140824088317913, - 9.496045913596744e-16, - -3.8710423046127493, - 1.754010124475846e-07, - -3.8855285996474165, - 8.006531089848061e-08, - -3.242652049438761, - -2.14310735306289e-07, - -3.8710423046127493, - -1.754010124475846e-07, - -8.261715527875783, - 9.089857663575267e-17, - -3.8853658311583774, - -2.9203274336711986e-08, - -3.2244189143121016, - -3.623881957575527e-07, - -3.8855285996474165, - -8.006531089848061e-08, - -3.8853658311583774, - 2.9203274336711986e-08, - -8.115600262438054, - 7.481449208363833e-16 + -9.812154031811835, + 2.5606611197779173e-16, + -3.17332553984725, + 1.6884195419494865e-07, + -3.242651321562866, + 2.1450151730668857e-07, + -3.2244200734975683, + 3.6256704411206047e-07, + -3.17332553984725, + -1.6884195419494865e-07, + -14.140823095578247, + 6.667123846277142e-16, + -3.8710413197963938, + 1.754342738072585e-07, + -3.885529871416618, + 8.00760077752756e-08, + -3.242651321562866, + -2.1450151730668857e-07, + -3.8710413197963938, + -1.754342738072585e-07, + -8.261714076202743, + 4.2795500144730754e-16, + -3.8853661648225892, + -2.9209989216649188e-08, + -3.2244200734975683, + -3.6256704411206047e-07, + -3.885529871416618, + -8.00760077752756e-08, + -3.8853661648225892, + 2.9209989216649188e-08, + -8.115602341675213, + 1.84303285869422e-15 ] ] } @@ -499,5 +499,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json index 3906114ba..234ac9dae 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.92018352649768, - 4.838433206554687e-16, - 13.883757297296865, - -0.550460990810671, - 8.88114663369667, + 183.92018352649765, + 2.8322535843246945e-16, + 13.883757297296873, + -0.55046099081067, + 8.881146633696675, -0.7214940951447693, - 7.539318194434682, - 1.8722299127663835, - 6.207057113601293, - -1.110855784079047, - 13.883757297296865, - 0.550460990810671, - 162.72435029342887, - -1.71115320719617e-16, - 4.980788195866033, - 0.08249468059133838, - 3.62298041210601, - 0.21028412531867022, - 2.2192563181132954, - -0.4197325753718238, - 8.88114663369667, + 7.539318194434684, + 1.872229912766383, + 6.207057113601291, + -1.1108557840790478, + 13.883757297296873, + 0.55046099081067, + 162.72435029342893, + -5.900528300676449e-17, + 4.980788195866039, + 0.08249468059133708, + 3.622980412106015, + 0.21028412531867063, + 2.219256318113295, + -0.4197325753718279, + 8.881146633696675, 0.7214940951447693, - 4.980788195866033, - -0.08249468059133838, + 4.980788195866039, + -0.08249468059133708, 156.28661867589258, - 2.1241901882435215e-16, + 1.1801056601352897e-17, 1.917674243133877, -0.09853404125427072, - 1.0373348567553646, - -1.1251112261617038, - 7.539318194434682, - -1.8722299127663835, - 3.62298041210601, - -0.21028412531867022, + 1.0373348567553653, + -1.125111226161705, + 7.539318194434684, + -1.872229912766383, + 3.622980412106015, + -0.21028412531867063, 1.917674243133877, 0.09853404125427072, 157.0170689708509, - 2.1241901882435215e-16, - 2.388808539914849, - -0.029895513771233086, - 6.207057113601293, - 1.110855784079047, - 2.2192563181132954, - 0.4197325753718238, - 1.0373348567553646, - 1.1251112261617038, - 2.388808539914849, - 0.029895513771233086, + 5.074454338581746e-16, + 2.3888085399148498, + -0.029895513771232136, + 6.207057113601291, + 1.1108557840790478, + 2.219256318113295, + 0.4197325753718279, + 1.0373348567553653, + 1.125111226161705, + 2.3888085399148498, + 0.029895513771232136, 157.75987002030155, - -4.307385659493806e-16 + -6.608591696757622e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.47320777228018, - 6.962623394798208e-16, - 14.595429562653326, - 0.5357228612988768, - 9.400634696271197, - -0.9475060369130076, - 7.023781486467872, - 0.4876859091851153, - 14.595429562653326, - -0.5357228612988768, - 163.45603956201117, - -7.080633960811739e-17, + 3.894348678446456e-16, + 14.595429562653322, + 0.5357228612988759, + 9.400634696271199, + -0.9475060369130078, + 7.023781486467878, + 0.48768590918511473, + 14.595429562653322, + -0.5357228612988759, + 163.4560395620112, + 1.5341373581758765e-16, 4.892517592527151, 0.4746815935719117, - 3.846963386947509, - -0.10617962184810774, - 9.400634696271197, - 0.9475060369130076, + 3.846963386947512, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json index 5f1b6eeeb..18d6c1f98 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_5-pz_print.json @@ -125,7 +125,7 @@ }, "results": { "energy": -462.8484052668224, - "odd_energy": 2.2298475204473123, + "odd_energy": 2.2298475231684507, "homo_energy": -11.2647, "lumo_energy": -1.8673, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8484052677399 + "Etot": -462.848405265735 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.950481047604633 + "Etot": -2.950481047605177 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.11423518121472, - 3.1650782998218894e-16, - -3.5899121353259114, - 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-0.46589444388602974, + -3.4256063066329445e-17 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -18.114235181214728, - 4.649619146880486e-16, - -3.5899121353259145, - 2.0097295653259863e-07, - -3.6205871422510296, - 1.4944291155498154e-07, - -3.6177437408815027, - 4.4606379215044444e-07, + -18.114235660927122, + -3.57458342562353e-17, + -3.589911880530377, + 2.0119750684191775e-07, + -3.620586278009666, + 1.4960490377389532e-07, + -3.6177449493555747, + 4.462134968622332e-07, 0.0, 0.0, 0.0, 0.0, - -3.5899121353259145, - -2.0097295653259863e-07, - -21.425446581438386, - -4.1686841692740647e-17, - -4.2031889863762615, - 1.4568806057573378e-07, - -4.2331397737700875, - 1.0451260699493844e-07, + -3.589911880530377, + -2.0119750684191775e-07, + -21.425445356144465, + 2.7673046462921573e-16, + -4.203187971745552, + 1.4573568867593738e-07, + -4.233140942544396, + 1.0453817362542497e-07, 0.0, 0.0, 0.0, 0.0, - -3.6205871422510296, - -1.4944291155498154e-07, - -4.2031889863762615, - 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3.305582249843873e-08, + -10.737637413375653, + 1.5622195075441605e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -1.0093460799167582, - 1.79124466769345e-19, - -1.0965515781697432, - 5.399948805931155e-10, + -1.0093460799164926, + -3.748348001258237e-17, + -1.096551578169766, + 5.419994404577823e-10, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.0965515781697432, - -5.399948805931155e-10, - -0.46589444388561585, - 4.745892955756605e-17 + -1.096551578169766, + -5.419994404577823e-10, + -0.46589444388610624, + -4.023340521890443e-17 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json index d8e4a988b..1125e5b72 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.7558 ] ], - "lambda_ii": -2.0973946313509497, + "lambda_ii": -2.0973946300055832, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.64291696809914 + "Etot": -466.6429169680997 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.6642930895617 + "Etot": -466.66429308961824 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.66992379184285, - "delta_E": 0.02137612146233338 + "Etot": -466.669923791915, + "delta_E": 0.021376121518597815 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.67151839499263, - "delta_E": 0.005630702281396963 + "Etot": -466.67151839506585, + "delta_E": 0.005630702296864729 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.6719824874661, - "delta_E": 0.0015946031497721324 + "Etot": -466.67198248753823, + "delta_E": 0.0015946031506422164 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.67211671343347, - "delta_E": 0.00046409247328541204 + "Etot": -466.67211671350645, + "delta_E": 0.0004640924724153552 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.67214505380184, - "delta_E": 0.00013422596755306268 + "Etot": -466.67214505387483, + "delta_E": 0.00013422596842313037 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.6721615119541, + "Etot": -466.6721615120273, "delta_E": 2.8340368279776144e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.67216681302176, - "delta_E": 1.645815214232946e-05 + "Etot": -466.6721668130955, + "delta_E": 1.6458152432352203e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.67217144429833, - "delta_E": 5.301067845018739e-06 + "Etot": -466.67217144437126, + "delta_E": 5.301068231715905e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.67217190589537, - "delta_E": 4.631276505826742e-06 + "Etot": -466.6721719059686, + "delta_E": 4.631275732432682e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -14.156730130519245, - 1.6768177164517666e-16, - -3.3023198591824117, - 1.814873416735789e-07, - -3.353415372730867, - 1.7730783405476528e-07, - -3.3484195214997143, - 4.022424294749802e-07, - -0.0025001883625737392, - 1.3411338402175976e-09, - -3.3023198591824117, - -1.814873416735789e-07, - -16.44415096240362, - 7.2265564764379e-16, - -3.8923227204052493, - 1.6895703228760965e-07, - -3.9213967136740577, - 9.018925184606202e-08, - -0.027910512599145978, - -2.150698131232428e-09, - -3.353415372730867, - -1.7730783405476528e-07, - -3.8923227204052493, - -1.6895703228760965e-07, - -10.706033697091534, - 8.083226329011982e-16, - -3.8603305212573726, - -3.250438027472719e-08, - -0.0037529655199426836, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.92018352649768, - 4.838433206554687e-16, - 13.883757297296865, - -0.550460990810671, - 8.88114663369667, + 183.92018352649765, + 2.8322535843246945e-16, + 13.883757297296873, + -0.55046099081067, + 8.881146633696675, -0.7214940951447693, - 7.539318194434682, - 1.8722299127663835, - 6.207057113601293, - -1.110855784079047, - 13.883757297296865, - 0.550460990810671, - 162.72435029342887, - -1.71115320719617e-16, - 4.980788195866033, - 0.08249468059133838, - 3.62298041210601, - 0.21028412531867022, - 2.2192563181132954, - -0.4197325753718238, - 8.88114663369667, + 7.539318194434684, + 1.872229912766383, + 6.207057113601291, + -1.1108557840790478, + 13.883757297296873, + 0.55046099081067, + 162.72435029342893, + -5.900528300676449e-17, + 4.980788195866039, + 0.08249468059133708, + 3.622980412106015, + 0.21028412531867063, + 2.219256318113295, 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c1721fee8..68ac00896 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-calc_alpha-orbital_6-pz_print.json @@ -125,7 +125,7 @@ }, "results": { "energy": -462.8484052668224, - "odd_energy": 2.2298475204473123, + "odd_energy": 2.2298475231684507, "homo_energy": -11.2647, "lumo_energy": -1.8673, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.8484052677399 + "Etot": -462.848405265735 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.950481047604633 + "Etot": -2.950481047605177 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -18.11423518121472, - 3.1650782998218894e-16, - -3.5899121353259114, - 2.0097295563730159e-07, - -3.6205871422510327, - 1.4944291137570746e-07, - -3.617743740881497, - 4.4606379169673346e-07, + -18.11423566092712, + -6.502406091615829e-18, + -3.589911880530377, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-final-ki_final.json @@ -295,50 +295,50 @@ ], "complex128", [ - -18.889065454195183, - 2.425359066653551e-16, - -3.3341491933958514, - 1.826897453300549e-07, - -3.342894790388286, - 1.7759515006940526e-07, - -3.3413537997653315, - 4.0053800940409146e-07, + -18.889065821548844, + -9.431536796132272e-17, + -3.3341489268840316, + 1.8289449870619871e-07, + -3.3428938271130284, + 1.777376791638908e-07, + -3.34135503623493, + 4.0066742318434864e-07, 0.0, 0.0, 0.0, 0.0, - -3.3341491933958514, - -1.826897453300549e-07, - -21.813679668417908, - 5.618052753030234e-17, - -3.9148171018383766, - 1.682186360805357e-07, - -3.941910702297375, - 9.068484068715023e-08, + -3.3341489268840316, + -1.8289449870619871e-07, + -21.813686680791662, + 2.2056749390766927e-16, + -3.9148161027937842, + 1.6825048930650505e-07, + -3.9419119954459423, + 9.069578062558462e-08, 0.0, 0.0, 0.0, 0.0, - -3.342894790388286, - -1.7759515006940526e-07, - 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3.30497385809023e-08, - -10.737635323039125, - 1.1425529010678996e-15, + -3.3413550362349347, + -4.006674230458441e-07, + -3.941911995445948, + -9.069577974679257e-08, + -3.843248948177885, + 3.305582249843873e-08, + -10.737637413375653, + 1.5622195075441605e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -1.0093460799167582, - 1.79124466769345e-19, - -1.0965515781697432, - 5.399948805931155e-10, + -1.0093460799164926, + -3.748348001258237e-17, + -1.096551578169766, + 5.419994404577823e-10, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.0965515781697432, - -5.399948805931155e-10, - -0.46589444388561585, - 4.745892955756605e-17 + -1.096551578169766, + -5.419994404577823e-10, + -0.46589444388610624, + -4.023340521890443e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5787738883811886, - 0.5519432601419274, - 0.4925014588670243, - 0.4929710228628993, - 0.5854699385584783, - 0.41946374324486735 + 0.5787738793523638, + 0.5519441579395965, + 0.4925021331405113, + 0.4929711612278626, + 0.5854699385583938, + 0.4194637432451586 ], [ - 0.5787738883811886, - 0.5519432601419274, - 0.4925014588670243, - 0.4929710228628993, - 0.5854699385584783, - 0.41946374324486735 + 0.5787738793523638, + 0.5519441579395965, + 0.4925021331405113, + 0.4929711612278626, + 0.5854699385583938, + 0.4194637432451586 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json index 373fea62a..d117447f4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.74954286829967, - 4.956443772568216e-16, - 13.708159791322025, - -0.5478707772267816, - 8.758757762441952, - -0.7268027712598468, + 183.7495428682996, + 2.3602113202705795e-16, + 13.70815979132203, + -0.5478707772267808, + 8.75875776244195, + -0.7268027712598482, 7.4445079351939745, 1.8753314936242056, - 13.708159791322025, - 0.5478707772267816, - 162.825071543157, - 2.227449433505359e-16, + 13.70815979132203, + 0.5478707772267808, + 162.8250715431571, + -1.5341373581758765e-16, 4.926341463761574, - 0.08475784719377848, - 3.5845112708512863, - 0.2098082785326555, - 8.758757762441952, - 0.7268027712598468, + 0.08475784719377816, + 3.584511270851292, + 0.20980827853265513, + 8.75875776244195, + 0.7268027712598482, 4.926341463761574, - -0.08475784719377848, + -0.08475784719377816, 156.44831389464574, - 1.1801056601352897e-17, - 1.8884714895200856, - -0.10716322927924042, + -1.2981162261488187e-16, + 1.888471489520086, + -0.10716322927924211, 7.4445079351939745, -1.8753314936242056, - 3.5845112708512863, - -0.2098082785326555, - 1.8884714895200856, - 0.10716322927924042, + 3.584511270851292, + -0.20980827853265513, + 1.888471489520086, + 0.10716322927924211, 157.17792726340645, - 1.4161267921623475e-16 + -2.3602113202705794e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.71563006500304, - 2.2422007542570505e-16, - 12.911457145115824, - 1.1041229015559808, - 9.377425084752131, - 0.23882005101779186, - 7.362265039109263, - 0.9050541317123103, - 12.911457145115824, - -1.1041229015559808, - 163.80058861406602, - 2.891258867331459e-16, - 5.43167620013554, - 0.7711350542480646, - 3.745759396565493, - -1.4628840637242828, - 9.377425084752131, - -0.23882005101779186, - 5.43167620013554, - -0.7711350542480646, - 159.59050719043384, - 2.3602113202705794e-17, - 2.439041552251986, - -0.10553634444215494, - 7.362265039109263, - -0.9050541317123103, - 3.745759396565493, - 1.4628840637242828, - 2.439041552251986, - 0.10553634444215494, + 1.0620950941217607e-16, + 12.911457145115818, + 1.104122901555983, + 9.377425084752128, + 0.23882005101779366, + 7.362265039109268, + 0.9050541317123112, + 12.911457145115818, + -1.104122901555983, + 163.80058861406607, + -2.8322535843246945e-16, + 5.431676200135542, + 0.7711350542480638, + 3.745759396565495, + -1.4628840637242837, + 9.377425084752128, + -0.23882005101779366, + 5.431676200135542, + -0.7711350542480638, + 159.59050719043378, + -1.71115320719617e-16, + 2.4390415522519837, + -0.10553634444215576, + 7.362265039109268, + -0.9050541317123112, + 3.745759396565495, + 1.4628840637242837, + 2.4390415522519837, + 0.10553634444215576, 156.47059801313804, - 0.0 + -5.664507168649392e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json index 1ed4714fb..2a15c40d7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.07825312714147 + "Etot": -465.0782531271412 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.0782531791441, - "delta_E": 3.385800221541593e-07 + "Etot": -465.0782531791438, + "delta_E": 3.385794421086272e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0782531954627, - "delta_E": 5.200253224318434e-08 + "Etot": -465.07825319546225, + "delta_E": 5.200262891744059e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0782531995597, + "Etot": -465.0782531995592, "delta_E": 1.6318517684238595e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.07825320041826, - "delta_E": 4.096958281390049e-09 + "Etot": -465.0782532004187, + "delta_E": 4.0967649328786275e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.9502349084474133 + "Etot": -2.9502350585693526 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -14.233066632210383, - -9.115019946831962e-16, - -3.3341186353270933, - 1.826660322633383e-07, - -3.3428270148149544, - 1.7765247905533992e-07, - -3.3412957683218876, - 4.004756828104967e-07, + -14.233067083240673, + 7.710615700823607e-16, + -3.3341183677293023, + 1.828707665200403e-07, + -3.3428260591039356, + 1.777949850419591e-07, + -3.3412970123904904, + 4.006050707685071e-07, 0.0, 0.0, 0.0, 0.0, - -3.3341186353270933, - -1.826660322633383e-07, - -16.803782686119142, - 2.104215041625051e-16, - -3.9147243591044782, - 1.6826643308966893e-07, - -3.941824820165499, - 9.061935313965925e-08, + -3.3341183677293023, + -1.828707665200403e-07, + -16.803781780737147, + 8.127831202354885e-16, + -3.9147233633394647, + 1.6829827520399013e-07, + -3.9418261157323484, + 9.063027879424026e-08, 0.0, 0.0, 0.0, 0.0, - -3.3428270148149544, - -1.7765247905533992e-07, - -3.9147243591044782, - -1.6826643308966893e-07, - -10.848073513996079, - 1.6795456393753208e-15, - -3.8431334977965754, - -3.2941584812603326e-08, + -3.3428260591039356, + -1.777949850419591e-07, + -3.9147233633394647, + -1.6829827520399013e-07, + -10.848072164879342, + -6.675886494544709e-16, + -3.8431338287409686, + -3.294767452624114e-08, 0.0, 0.0, 0.0, 0.0, - -3.3412957683218876, - -4.004756828104967e-07, - -3.941824820165499, - -9.061935313965925e-08, - -3.8431334977965754, - 3.2941584812603326e-08, - -10.736025793758808, - -9.889987783064518e-16, + -3.3412970123904904, + -4.006050707685071e-07, + -3.9418261157323484, + -9.063027879424026e-08, + -3.8431338287409686, + 3.294767452624114e-08, + -10.736027996933906, + -7.310399016652082e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -1.0090384030631643, - 3.4111012876502436e-16, - -1.0966062897251576, - 5.417087484659006e-10, + -1.0090384445911, + -1.0980567561412753e-16, + -1.0966062845806341, + 5.437146097891131e-10, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.0966062897251576, - -5.417087484659006e-10, - -0.46607905116058024, - 4.5026124209398866e-18 + -1.0966062845806341, + -5.437146097891131e-10, + -0.46607908469346904, + 5.825439180150873e-17 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -14.233066632210383, - -4.3246702251704245e-16, - -3.3341186353270933, - 1.8266603214654476e-07, - -3.3428270148149517, - 1.7765247905870327e-07, - -3.34129576832189, - 4.004756816878032e-07, + -14.233067083240675, + 5.662789527526096e-16, + -3.3341183677293023, + 1.8287076585901512e-07, + -3.3428260591039356, + 1.777949844140375e-07, + -3.3412970123904935, + 4.006050711322183e-07, 0.0, 0.0, 0.0, 0.0, - -3.3341186353270933, - -1.8266603214654476e-07, - -16.803782686119142, - 5.989272341755635e-16, - -3.9147243591044814, - 1.6826643299460553e-07, - -3.941824820165502, - 9.061935180956161e-08, + -3.3341183677293023, + -1.8287076585901512e-07, + -16.803781780737147, + 4.755610311772101e-16, + -3.9147233633394647, + 1.6829827418784782e-07, + -3.9418261157323484, + 9.063027936015737e-08, 0.0, 0.0, 0.0, 0.0, - -3.3428270148149517, - -1.7765247905870327e-07, - -3.9147243591044814, - -1.6826643299460553e-07, - -10.848073513996082, - 2.4059519840876173e-15, - -3.8431334977965754, - -3.2941583742764694e-08, + -3.3428260591039356, + -1.777949844140375e-07, + -3.9147233633394647, + -1.6829827418784782e-07, + -10.848072164879344, + -1.1293574793388377e-16, + -3.8431338287409686, + -3.294767411164853e-08, 0.0, 0.0, 0.0, 0.0, - -3.34129576832189, - -4.004756816878032e-07, - -3.941824820165502, - -9.061935180956161e-08, - -3.8431334977965754, - 3.2941583742764694e-08, - -10.736025793758806, - -8.565308836801602e-16, + -3.3412970123904935, + -4.006050711322183e-07, + -3.9418261157323484, + -9.063027936015737e-08, + -3.8431338287409686, + 3.294767411164853e-08, + -10.736027996933906, + -6.500172662963505e-17, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -1.0090384030631703, - 3.743079805059073e-16, - -1.096606289725152, - 5.417087696670329e-10, + -1.0090384445910896, + -1.123858596801548e-16, + -1.0966062845806304, + 5.437145950741202e-10, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.096606289725152, - -5.417087696670329e-10, - -0.46607905116053017, - 9.050468794315758e-18 + -1.0966062845806304, + -5.437145950741202e-10, + -0.4660790846936042, + 4.7170682771759536e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-pw2wan.json index d719c4cd3..9a6b538ac 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-w2kcp.json index efe7b402e..8d4657ca7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json index 71358bf31..95490eb8b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.56943378, - 0.45478613, - 0.50789828, - 0.50824871 + 0.56943377, + 0.45478616, + 0.50789833, + 0.50824865 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann_preproc.json index 84f936103..7c54b98cb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-pw2wan.json index 7b43f4455..4ca18e09f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-w2kcp.json index e7eee4f05..5a4fa101e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann.json index 507d3eb62..4f7c19109 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann_preproc.json index 34e273b5c..39a635078 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json index 5ab9c13fc..849da6950 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json index 592eadb2b..e9b9652d4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json index e14e8f0b4..9fda4c273 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_3-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.07432599463625265, - 0.042718781929381604, - 0.025295232694090918, - 0.0006419851260541799, - 1.7589755194079232e-05, - 0.0016010043900861128, - 0.00021620221380074778, - 0.10241479966363388, - 0.014938348162581175, - 0.013380575023291024, - -0.0006325241612204253, - -5.4785867569493024e-05, - 3.380617315049913e-07, - -0.0003653534187279648, - 0.07112540529098117, - 0.003427662775118974, - 0.012192368816230224, - 0.00017912021875922342, - -0.00011638064766883059, - -0.0008564553830974151, - -0.00035794176901597294, - 0.057853654504077805, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json index 1ced362d1..0395afeb3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-ki.json @@ -282,7 +282,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 6.265255191185118 + "Etot": 6.265255191186752 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -24.53525949349521, - 1.1279634687236129e-15, - -3.9111581762937333, - 2.612829373779343e-07, - -3.792475882115448, - 4.367546648307446e-07, - -3.9985376587219226, - -3.135166546061369e-07, + -24.535259485569366, + 1.2275111821057075e-15, + -3.9111581655088252, + 2.5798234800171416e-07, + -3.792475900239127, + 4.3505186842843744e-07, + -3.9985376489290085, + -3.1487833205512364e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937333, - -2.612829373779343e-07, - -21.31650345280334, - 5.182366982241262e-16, - -3.3824729424488567, - 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3.019832366567223e-06, + 0.37685873180181045, + 4.495090903998992e-16 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json index bc68517d5..cd4331903 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -442.6594511018879, + "energy": -442.6594511100513, "odd_energy": 0.0, "homo_energy": 2.1531, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8038 ] ], - "lambda_ii": -25.604724938163397, + "lambda_ii": -25.60472493029163, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -439.60610973070646 + "Etot": -439.60610973924673 }, { "iteration": 2, "eff iteration": 2, - "Etot": -442.28270423270544 + "Etot": -442.28270424026033 }, { "iteration": 3, "eff iteration": 3, - "Etot": -442.5903511552524, - "delta_E": 2.6765945019989714 + "Etot": -442.5903511627143, + "delta_E": 2.6765945010134566 }, { "iteration": 4, "eff iteration": 4, - "Etot": -442.64481551942356, - "delta_E": 0.30764692254707104 + "Etot": -442.64481552687676, + "delta_E": 0.30764692245417136 }, { "iteration": 5, "eff iteration": 5, - "Etot": -442.6553955091148, - "delta_E": 0.054464364171054706 + "Etot": -442.65539551656497, + "delta_E": 0.05446436416245048 }, { "iteration": 6, "eff iteration": 6, - "Etot": -442.65770890844703, - "delta_E": 0.010579989691337824 + "Etot": -442.6577089158956, + "delta_E": 0.010579989688050961 }, { "iteration": 7, "eff iteration": 7, - "Etot": -442.65893122243415, - "delta_E": 0.0023133993321595393 + "Etot": -442.65893122987507, + "delta_E": 0.0023133993306127627 }, { "iteration": 8, "eff iteration": 8, - "Etot": -442.65934356649643, - "delta_E": 0.001222313987031653 + "Etot": -442.65934357393445, + "delta_E": 0.001222313979587734 }, { "iteration": 9, "eff iteration": 9, - "Etot": -442.65942359509864, - "delta_E": 0.0004123440623743006 + "Etot": -442.6594236025352, + "delta_E": 0.000412344059377402 }, { "iteration": 10, "eff iteration": 10, - "Etot": -442.65943910659286, - "delta_E": 8.002860227027738e-05 + "Etot": -442.65943911403, + "delta_E": 8.00286008201637e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -442.6594414102784, - "delta_E": 1.5511494242209118e-05 + "Etot": -442.6594414177145, + "delta_E": 1.5511494822254868e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -442.659447235495, - "delta_E": 2.3036853512670686e-06 + "Etot": -442.65944724293297, + "delta_E": 2.303684384524533e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -442.65944960390146, - "delta_E": 5.8252168078265595e-06 + "Etot": -442.65944961134267, + "delta_E": 5.825218354614682e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00025604724938163386, - 1.3628518957309252e-20, - -4.397783416864099, - 2.959313115979996e-07, - -4.242504754430798, - 4.580640934474962e-07, - -4.474041493562748, - -3.1546975642582355e-07, - -4.397783416864099, - -2.959313115979996e-07, - -22.362599907118177, - 6.363450365300063e-16, - -3.2111577500898334, - 1.2448043603272044e-07, - -3.2981784941520327, - -5.111260516435659e-07, - -4.242504754430798, - -4.580640934474962e-07, - -3.2111577500898334, - -1.2448043603272044e-07, - -16.686768738491967, - 5.132662812575739e-16, - -2.8312012799323956, - -2.8881079130730087e-07, - -4.474041493562748, - 3.1546975642582355e-07, - -3.2981784941520327, - 5.111260516435659e-07, - -2.8312012799323956, - 2.8881079130730087e-07, - 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-3.1410648209699565, + -5.111323325012807e-07, + -4.367049643052676, + -6.936452729998616e-07, + -3.059925865275776, + -1.5034883448801742e-07, + -17.375192585960736, + 3.2426921576761623e-16, + -2.6579794886684596, + -3.186649402193993e-07, + -4.624298600814011, + 5.271213874804968e-07, + -3.1410648209699565, + 5.111323325012807e-07, + -2.6579794886684596, + 3.186649402193993e-07, + -17.552655228119274, + -7.772857964172934e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json index 958803401..3b9606b2f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.63172346986977, + "energy": -445.63172348619656, "odd_energy": 0.0, "homo_energy": 1.4999, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.4305 ] ], - "lambda_ii": -22.376789769306363, + "lambda_ii": -22.376789749041038, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.235833458226 + "Etot": -443.23583347787877 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.35125474598294 + "Etot": -445.35125476226057 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.5856380933411, - "delta_E": 2.1154212877571172 + "Etot": -445.58563810917434, + "delta_E": 2.1154212843818443 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.62427138481456, - "delta_E": 0.2343833473581132 + "Etot": -445.62427140057923, + "delta_E": 0.23438334691370236 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.63006965797075, - "delta_E": 0.03863329147333024 + "Etot": -445.6300696737196, + "delta_E": 0.038633291404983415 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.63129992428503, - "delta_E": 0.0057982731562269746 + "Etot": -445.63129994002816, + "delta_E": 0.005798273140372262 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.6315442660952, - "delta_E": 0.001230266314436144 + "Etot": -445.6315442818346, + "delta_E": 0.0012302663084423468 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.63166003308726, - "delta_E": 0.0002443418101940659 + "Etot": -445.6316600488236, + "delta_E": 0.00024434180632709426 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.63170818820714, - "delta_E": 0.00011576699194104953 + "Etot": -445.63170820394186, + "delta_E": 0.00011576698913749601 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.63171774875923, - "delta_E": 4.815511999137049e-05 + "Etot": -445.6317177644927, + "delta_E": 4.815511815455855e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.6317207383516, - "delta_E": 9.560552081501629e-06 + "Etot": -445.631720754086, + "delta_E": 9.560550921410674e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -445.63172186718646, - "delta_E": 2.9895922888807416e-06 + "Etot": -445.6317218829222, + "delta_E": 2.989593448971697e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -445.6317229069552, - "delta_E": 1.1288349278390186e-06 + "Etot": -445.63172292269047, + "delta_E": 1.1288359912558454e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.9296989753813, - 1.6964374164734806e-15, - -4.37467019428486e-05, - 2.9641442049839715e-12, - -3.6354086133259, - 4.860102851438683e-07, - -3.8399248168738382, - -3.606264840551284e-07, - -4.37467019428486e-05, - -2.9641442049839715e-12, - -0.0002237678976930636, - 9.250261593225989e-21, - 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5.657821175735446e-16, + -2.9513466064221037, + -2.749096168319306e-07, + -3.839924808686915, + 3.6199158138010084e-07, + -3.922041088656945, + 5.241912050629139e-07, + -2.9513466064221037, + 2.749096168319306e-07, + -16.708797934658932, + -9.571509579375781e-17 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -25.45091084811155, - 9.220459612688918e-16, - -4.517505445548473, - 3.182085853409019e-07, - -3.540339742946783, - 5.009704911895788e-07, - -3.7404778535558827, - -3.739621884339395e-07, - -4.517505445548473, - -3.182085853409019e-07, - -27.90110558409305, - 3.1848486627257307e-16, - -3.9919524945181686, - 1.8524237314465696e-07, - -4.092809134678367, - -6.979654144869231e-07, - -3.540339742946783, - -5.009704911895788e-07, - -3.9919524945181686, - -1.8524237314465696e-07, - -17.181990586872885, - 9.947234065158133e-16, - -2.843270245671772, - -2.998034735747468e-07, - -3.7404778535558827, - 3.739621884339395e-07, - -4.092809134678367, - 6.979654144869231e-07, - -2.843270245671772, - 2.998034735747468e-07, - -17.369744036007774, - 3.020154114564196e-15 + -25.450910843272702, + 1.4394232255685013e-15, + -4.5175054337983065, + 3.1992623813487967e-07, + -3.5403397624457584, + 4.993986053034837e-07, + -3.7404778468316753, + -3.7518980943623383e-07, + -4.5175054337983065, + -3.1992623813487967e-07, + -27.90110556268697, + -3.723261910049797e-16, + -3.991952504434927, + 1.819717885784807e-07, + -4.09280914830068, + -7.007552395746598e-07, + -3.5403397624457584, + -4.993986053034837e-07, + -3.991952504434927, + -1.819717885784807e-07, + -17.181990614970726, + -3.0944244575573275e-16, + -2.8432702593985923, + -2.995563186835209e-07, + -3.7404778468316753, + 3.7518980943623383e-07, + -4.09280914830068, + 7.007552395746598e-07, + -2.8432702593985923, + 2.995563186835209e-07, + -17.369744030719946, + -3.235541584592059e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json index 1e21729e7..455e61fec 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.59731904123737, + "energy": -451.5973190113049, "odd_energy": 0.0, "homo_energy": 0.8171, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1796 ] ], - "lambda_ii": -16.345186078338255, + "lambda_ii": -16.345186114935903, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.3886186570714 + "Etot": -448.3886186183629 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.1487568157334 + "Etot": -451.14875678354366 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.51993828289784, - "delta_E": 2.7601381586620155 + "Etot": -451.51993825154784, + "delta_E": 2.7601381651807744 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.5829385878158, - "delta_E": 0.37118146716456046 + "Etot": -451.5829385565552, + "delta_E": 0.37118146800427654 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.5931401287861, - "delta_E": 0.06300030491797635 + "Etot": -451.59314009754144, + "delta_E": 0.0630003050072052 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.59604886488086, - "delta_E": 0.010201540970160065 + "Etot": -451.59604883364625, + "delta_E": 0.01020154098630458 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.5969931423703, - "delta_E": 0.0029087360947536406 + "Etot": -451.5969931111414, + "delta_E": 0.0029087361048079747 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.5971840312388, - "delta_E": 0.000944277489632546 + "Etot": -451.59718400000963, + "delta_E": 0.0009442774951429873 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.5972692948352, - "delta_E": 0.00019088886848583444 + "Etot": -451.59726926360935, + "delta_E": 0.00019088886829248395 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.5973046893666, - "delta_E": 8.526359645178988e-05 + "Etot": -451.5973046581429, + "delta_E": 8.526359973871553e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.59731440715507, - "delta_E": 3.539453123425822e-05 + "Etot": -451.59731437593297, + "delta_E": 3.5394533554439597e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.5973182309387, - "delta_E": 9.71778860136934e-06 + "Etot": -451.59731819971637, + "delta_E": 9.717790051483306e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.597318738901, - "delta_E": 3.82378351693765e-06 + "Etot": -451.59731870768024, + "delta_E": 3.823783420263494e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.5973189758966, - "delta_E": 5.079622121340354e-07 + "Etot": -451.59731894467564, + "delta_E": 5.079636622478656e-07 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -24.957152001436313, - 5.084770989511509e-16, - -3.856189676621875, - 2.579695100191886e-07, - -4.2066551520941906e-05, - 4.675852443941619e-12, - -3.750157454627544, - -3.726400567576601e-07, - -3.856189676621875, - -2.579695100191886e-07, - -22.22698579481515, - 7.294340698404971e-16, - -3.807374869865607e-05, - 6.722881765274232e-13, - -3.297369560087169, - -5.265933435151612e-07, - -4.2066551520941906e-05, - -4.675852443941619e-12, - -3.807374869865607e-05, - -6.722881765274232e-13, - -0.00016345186078338265, - 1.5587106739364968e-20, - -3.6862680177547644, - -2.047639582313985e-07, - -3.750157454627544, - 3.726400567576601e-07, - -3.297369560087169, - 5.265933435151612e-07, - -3.6862680177547644, - 2.047639582313985e-07, - -16.689305993872832, - -3.6872888529861386e-16 + -24.957151989271647, + 1.1521512928225285e-15, + -3.856189664912572, + 2.545719682183116e-07, + -4.2066551704743895e-05, + 4.663368766255288e-12, + -3.7501574428700244, + -3.7416296446799885e-07, + -3.856189664912572, + -2.545719682183116e-07, + -22.22698577629393, + 5.100797542314573e-16, + -3.8073748757326424e-05, + 6.760941689288483e-13, + -3.2973695662044458, + -5.264339945626247e-07, + -4.2066551704743895e-05, + -4.663368766255288e-12, + -3.8073748757326424e-05, + -6.760941689288483e-13, + -0.0001634518611493591, + 1.3938549774739172e-20, + -3.686268028858569, + -2.050192035723306e-07, + -3.7501574428700244, + 3.7416296446799885e-07, + -3.2973695662044458, + 5.264339945626247e-07, + -3.686268028858569, + 2.050192035723306e-07, + -16.689305983279255, + -1.3606402987874067e-16 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -25.670283623561165, - 1.9788145053111037e-15, - -3.7233596766287373, - 2.3563443156695778e-07, - -4.3981225836442945, - 2.5015173357090194e-07, - -3.576816825114495, - -3.7933930583230916e-07, - -3.7233596766287373, - -2.3563443156695778e-07, - -22.952334381212143, - -1.2943798333777021e-16, - -4.022773927815144, - -1.3445758256231213e-07, - -3.137941980032576, - -5.11079211451216e-07, - -4.3981225836442945, - -2.5015173357090194e-07, - -4.022773927815144, - 1.3445758256231213e-07, - -22.161693777477957, - 1.3333621949883238e-16, - -3.855088203849215, - -1.4672584056329416e-07, - -3.576816825114495, - 3.7933930583230916e-07, - -3.137941980032576, - 5.11079211451216e-07, - -3.855088203849215, - 1.4672584056329416e-07, - -17.582859964503307, - -1.9751991701126694e-15 + -25.6702836106986, + 1.772122106718645e-15, + -3.723359662171629, + 2.3224503650795896e-07, + -4.398122596443585, + 2.5113537338784867e-07, + -3.5768168099818607, + -3.808330865654853e-07, + -3.723359662171629, + -2.3224503650795896e-07, + -22.952334363362333, + -2.0624758446282508e-15, + -4.022773929806353, + -1.3138256500145678e-07, + -3.137941982437959, + -5.108845486866818e-07, + -4.398122596443585, + -2.5113537338784867e-07, + -4.022773929806353, + 1.3138256500145678e-07, + -22.161693819466652, + 8.029478184791175e-16, + -3.8550882093040606, + -1.4831497881534212e-07, + -3.5768168099818607, + 3.808330865654853e-07, + -3.137941982437959, + 5.108845486866818e-07, + -3.8550882093040606, + 1.4831497881534212e-07, + -17.58285995398396, + -1.1286155466077932e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json index f9b38847a..80a69028f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.37661076390646, + "energy": -451.3766107720698, "odd_energy": 0.0, "homo_energy": -14.6929, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1697 ] ], - "lambda_ii": -16.57066856897597, + "lambda_ii": -16.570668558644027, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.14412261986047 + "Etot": -448.14412263036616 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.92550816619814 + "Etot": -450.92550817493867 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.2985993046511, - "delta_E": 2.7813855463376806 + "Etot": -451.29859931298614, + "delta_E": 2.7813855445722058 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.36195574195875, - "delta_E": 0.37309113845303643 + "Etot": -451.36195575023453, + "delta_E": 0.37309113804769567 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.372340142597, - "delta_E": 0.06335643730776173 + "Etot": -451.3723401508723, + "delta_E": 0.06335643724830757 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.3753152973773, - "delta_E": 0.010384400638096904 + "Etot": -451.3753153056553, + "delta_E": 0.010384400637613358 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.37627629712347, - "delta_E": 0.0029751547804605758 + "Etot": -451.376276305408, + "delta_E": 0.0029751547832641643 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.3765226812071, - "delta_E": 0.0009609997459806242 + "Etot": -451.37652268949324, + "delta_E": 0.0009609997526511412 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.3765873143796, - "delta_E": 0.00024638408381428883 + "Etot": -451.37658732266664, + "delta_E": 0.0002463840852644025 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.3766020554084, - "delta_E": 6.46331724325566e-05 + "Etot": -451.3766020636953, + "delta_E": 6.463317330262426e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.3766084268391, - "delta_E": 1.4741028653336018e-05 + "Etot": -451.37660843512765, + "delta_E": 1.474102855666159e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.3766110024529, - "delta_E": 6.371430702750408e-06 + "Etot": -451.3766110107417, + "delta_E": 6.371432346212686e-06 }, { "iteration": 13, "eff iteration": 16, - "Etot": -451.37661121804297, - "delta_E": 2.575613984563659e-06 + "Etot": -451.37661122633045, + "delta_E": 2.5756140812378965e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.942182838455082, - 1.29372821692247e-15, - -3.8436613983952204, - 2.534715350567746e-07, - -3.5272191151722105, - 5.09395415531011e-07, - -4.4180924051083596e-05, - -3.401887198926949e-12, - -3.8436613983952204, - -2.534715350567746e-07, - -22.214242294576742, - -3.150063447572424e-16, - -3.201149080725018, - 1.3297854230867545e-07, - -3.9027965832493895e-05, - -5.2912783092559296e-12, - -3.5272191151722105, - -5.09395415531011e-07, - -3.201149080725018, - -1.3297854230867545e-07, - -16.487034757610022, - 1.6965850174650414e-15, - -3.66615636235531e-05, - -1.9957926220547215e-12, - -4.4180924051083596e-05, - 3.401887198926949e-12, - -3.9027965832493895e-05, - 5.2912783092559296e-12, - -3.66615636235531e-05, - 1.9957926220547215e-12, - -0.00016570668568975983, - -1.256993207789303e-20 + -24.942182835448765, + 8.248438825540544e-16, + -3.843661388715388, + 2.500862516224922e-07, + -3.527219133923189, + 5.075263656425488e-07, + -4.418092395502916e-05, + -3.410622218904201e-12, + -3.843661388715388, + -2.500862516224922e-07, + -22.214242282925852, + -1.3507164927079223e-15, + -3.2011490871466894, + 1.3268495315691578e-07, + -3.902796588946623e-05, + -5.282832974497194e-12, + -3.527219133923189, + -5.075263656425488e-07, + -3.2011490871466894, + -1.3268495315691578e-07, + -16.48703478728013, + 2.5731312933714356e-16, + -3.66615637744039e-05, + -1.9879909915562248e-12, + -4.418092395502916e-05, + 3.410622218904201e-12, + -3.902796588946623e-05, + 5.282832974497194e-12, + -3.66615637744039e-05, + 1.9879909915562248e-12, + -0.00016570668558644038, + 1.841309252449959e-21 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -25.644698166340365, - 1.10517747702331e-15, - -3.690811312085049, - 2.4750549446225704e-07, - -3.343723965840482, - 5.273511054473692e-07, - -4.5643738212593705, - -1.4190842336341345e-07, - -3.690811312085049, - -2.4750549446225704e-07, - -22.936629510043204, - 3.931862064119336e-16, - -3.0295421761381776, - 1.608295999359945e-07, - -4.090744639230758, - -3.458368401043406e-07, - -3.343723965840482, - -5.273511054473692e-07, - -3.0295421761381776, - -1.608295999359945e-07, - -17.391959067759377, - 1.082199350810775e-15, - -3.809953923601743, - -2.3241776602178903e-07, - -4.5643738212593705, - 1.4190842336341345e-07, - -4.090744639230758, - 3.458368401043406e-07, - -3.809953923601743, - 2.3241776602178903e-07, - -22.427926987295447, - 7.484241359946086e-16 + -25.644698164130805, + 1.3867343646513674e-15, + -3.690811303979687, + 2.441447904053085e-07, + -3.343723985400027, + 5.254982816866618e-07, + -4.564373814308781, + -1.4059690313556388e-07, + -3.690811303979687, + -2.441447904053085e-07, + -22.936629499310932, + 3.2362672378847294e-16, + -3.029542183396684, + 1.6055219187004217e-07, + -4.090744642652503, + -3.4237825448834096e-07, + -3.343723985400027, + -5.254982816866618e-07, + -3.029542183396684, + -1.6055219187004217e-07, + -17.391959095742752, + 2.749253320756216e-16, + -3.8099539417141104, + -2.30292039787524e-07, + -4.564373814308781, + 1.4059690313556388e-07, + -4.090744642652503, + 3.4237825448834096e-07, + -3.8099539417141104, + 2.30292039787524e-07, + -22.427926977337027, + 2.9393057755397e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json index 75179ac5b..a75bed415 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.7319 ] ], - "lambda_ii": -1.4661943579252423, + "lambda_ii": -1.466194357910589, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.1907143835546 + "Etot": -466.190714383554 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.2248549238325 + "Etot": -466.2248549238347 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.23221958438006, - "delta_E": 0.03414054027770371 + "Etot": -466.232219584383, + "delta_E": 0.03414054028069969 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.23422468371825, - "delta_E": 0.007364660547547999 + "Etot": -466.2342246837209, + "delta_E": 0.00736466054851482 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.2348217817549, - "delta_E": 0.0020050993382734437 + "Etot": -466.23482178175846, + "delta_E": 0.0020050993377900873 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.23500278088153, - "delta_E": 0.0005970980366357145 + "Etot": -466.2350027808845, + "delta_E": 0.0005970980375057714 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.23505479349376, - "delta_E": 0.00018099912664265558 + "Etot": -466.2350547934983, + "delta_E": 0.0001809991260626096 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.2350717473124, - "delta_E": 5.201261227447374e-05 + "Etot": -466.2350717473165, + "delta_E": 5.2012613724587436e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.2350752601723, - "delta_E": 1.695381854923213e-05 + "Etot": -466.2350752601772, + "delta_E": 1.695381835588355e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.235077430931, - "delta_E": 3.512859872499534e-06 + "Etot": -466.2350774309349, + "delta_E": 3.5128605492191666e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.2350785919755, - "delta_E": 2.1707587330807156e-06 + "Etot": -466.2350785919804, + "delta_E": 2.170757669663916e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -17.86122192765673, - 1.0552618491015584e-15, - -3.8555075409112476, - 2.585368528382219e-07, - -3.754868774146675, - 4.2660404173855885e-07, - -3.9711952816567346, - -3.026191571105896e-07, - -0.02272222036209698, - -5.9952971961497825e-09, - -3.8555075409112476, - -2.585368528382219e-07, - -15.673096554860596, - -1.0992491842051973e-16, - -3.400991542514392, - 8.795011491594556e-08, - -3.4922851871301788, - -4.925620811982771e-07, - 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-1.466194357910589, + 4.160644051212991e-17 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -17.693064032391835, - 1.0856264961517654e-15, - -3.8847126260679454, - 2.612111979433066e-07, - -3.7438390609645533, - 4.268829012415364e-07, - -3.9663198429937605, - -3.0355165658111205e-07, - -3.8847126260679454, - -2.612111979433066e-07, - -15.637663274592358, - 2.983237243977528e-16, - -3.413583538921177, - 8.886930565750397e-08, - -3.5051921833137962, - -4.961778437376521e-07, - -3.7438390609645533, - -4.268829012415364e-07, - -3.413583538921177, - -8.886930565750397e-08, - -9.977755431387038, - -4.1678211845975204e-16, - -3.348523059530363, - -2.2146439167285353e-07, - -3.9663198429937605, - 3.0355165658111205e-07, - -3.5051921833137962, - 4.961778437376521e-07, - -3.348523059530363, - 2.2146439167285353e-07, - -10.187914150421955, - -4.422850488237719e-17 + -17.693064025029905, + 1.5615571881882056e-15, + -3.8847126150026594, + 2.584287807631751e-07, + -3.7438390787854954, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json index de237cb02..8e176c143 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.9683478093688, - -4.720422640541159e-17, - 13.90387418039854, - -0.48836687951174396, + 0.0, + 13.903874180398544, + -0.48836687951174346, 8.966360074080729, - -0.7875820407868288, + -0.7875820407868275, 7.531813154560769, - 1.8940363055773766, - 6.216171977328925, + 1.8940363055773761, + 6.216171977328919, -1.06316411601088, - 13.90387418039854, - 0.48836687951174396, - 162.80044889901697, - 1.5341373581758765e-16, - 4.954883265915489, - 0.180811453929634, - 3.516417682108822, - 0.2561734503509979, - 2.287792101834694, - -0.31390638164646406, + 13.903874180398544, + 0.48836687951174346, + 162.80044889901703, + 5.664507168649392e-16, + 4.954883265915492, + 0.1808114539296319, + 3.5164176821088278, + 0.2561734503509972, + 2.2877921018346905, + -0.3139063816464668, 8.966360074080729, - 0.7875820407868288, - 4.954883265915489, - -0.180811453929634, + 0.7875820407868275, + 4.954883265915492, + -0.1808114539296319, 156.29935143875701, - 1.6521479241894055e-16, - 2.0152404289486165, - -0.15451936351576825, - 1.045578801847415, - -1.2121735056796765, + 1.0030898111149962e-16, + 2.015240428948616, + -0.15451936351577164, + 1.0455788018474166, + -1.2121735056796756, 7.531813154560769, - -1.8940363055773766, - 3.516417682108822, - -0.2561734503509979, - 2.0152404289486165, - 0.15451936351576825, - 157.0737141573721, - -2.183195471250286e-16, - 2.385600467939612, + -1.8940363055773761, + 3.5164176821088278, + -0.2561734503509972, + 2.015240428948616, + 0.15451936351577164, + 157.07371415737214, + 2.183195471250286e-16, + 2.385600467939614, -0.03026731036195515, - 6.216171977328925, + 6.216171977328919, 1.06316411601088, - 2.287792101834694, - 0.31390638164646406, - 1.045578801847415, - 1.2121735056796765, - 2.385600467939612, + 2.2877921018346905, + 0.3139063816464668, + 1.0455788018474166, + 1.2121735056796756, + 2.385600467939614, 0.03026731036195515, 157.83459924519454, - -2.1241901882435215e-16 + -1.6521479241894055e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.54608874596502, - 7.316655092838796e-16, + 2.950264150338223e-16, 14.620089895291974, - 0.543224135583218, + 0.5432241355832182, 9.398639431011665, - -0.921258641519724, - 7.096766387675999, - 0.4511963528556172, + -0.9212586415197234, + 7.096766387676003, + 0.4511963528556197, 14.620089895291974, - -0.543224135583218, - 163.5801743851678, - -2.3602113202705795e-16, + -0.5432241355832182, + 163.58017438516785, + -8.260739620947026e-17, 4.8997575881622915, 0.45185142917069726, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json index cd0cd9ed7..0aa69e4a0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_5-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.13329139203523 + "Etot": -463.13329139213556 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5394626526040507 + "Etot": 0.5394626526059555 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.752193369467896, - 8.560891723788431e-16, - -4.194181300267483, - 2.8074030975295736e-07, - -4.094322581302325, - 4.828218324214741e-07, - -4.296717746737527, - -3.396863183452404e-07, + -23.75219336103289, + 1.406928937616194e-15, + -4.1941812893039945, + 2.775248946487613e-07, 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3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.659909871962295, - 5.203550678800926e-16, - -3.9111581762937284, - 2.612829377104839e-07, - -3.7924758821154447, - 4.3675466532862446e-07, - -3.9985376587219226, - -3.1351665469127037e-07, + -18.65990986499124, + 1.2471788144661982e-15, + -3.91115816550882, + 2.579823479958899e-07, + -3.7924759002391246, + 4.350518682965316e-07, + -3.9985376489290054, + -3.148783317395813e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377104839e-07, - -16.07167679465285, - 8.378640907080415e-16, - -3.3824729424488567, - 8.925515803734124e-08, - -3.4672875033565633, - -4.926771479803284e-07, + -3.91115816550882, + -2.579823479958899e-07, + -16.071676779370293, + 7.077701748662199e-16, + -3.3824729482070386, + 8.913743365220369e-08, + -3.4672875110291472, + -4.923578759283706e-07, 0.0, 0.0, 0.0, 0.0, - -3.7924758821154447, - -4.3675466532862446e-07, - -3.3824729424488567, - -8.925515803734124e-08, - -10.432901163323026, - 1.0497401202041566e-15, - -3.2996056024259044, - -2.2234817209080774e-07, + -3.7924759002391246, + -4.350518682965316e-07, + -3.3824729482070386, + -8.913743365220369e-08, + -10.43290119415743, + 1.7992423793087575e-15, + -3.2996056142914716, + -2.2210132214931337e-07, 0.0, 0.0, 0.0, 0.0, - -3.9985376587219226, - 3.1351665469127037e-07, - -3.4672875033565633, - 4.926771479803284e-07, - -3.2996056024259044, - 2.2234817209080774e-07, - -10.634241882235397, - -1.3514137231028263e-15, + -3.9985376489290054, + 3.148783317395813e-07, + -3.4672875110291472, + 4.923578759283706e-07, + -3.2996056142914716, + 2.2210132214931337e-07, + -10.634241873654414, + 5.389744462142053e-17, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.10712740549958139, - 1.1447744394840368e-16, - -1.4972995231866613, - -3.0198335289671566e-06, + -0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json index c4b88cfc0..2d8dffe55 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.1344 ] ], - "lambda_ii": 1.1033792165388003, + "lambda_ii": 1.1033792165092646, "orbital_data": { "charge": [ [ @@ -244,84 +244,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.31737071534246 + "Etot": -464.3173707153433 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.6006529876325 + "Etot": -464.6006529876491 }, { "iteration": 3, "eff iteration": 3, - "Etot": -464.6627002398376, - "delta_E": 0.2832822722900148 + "Etot": -464.66270023985965, + "delta_E": 0.2832822723059607 }, { "iteration": 4, "eff iteration": 4, - "Etot": -464.68045051612427, - "delta_E": 0.062047252205033106 + "Etot": -464.68045051614797, + "delta_E": 0.06204725221035021 }, { "iteration": 5, "eff iteration": 5, - "Etot": -464.6860546941402, - "delta_E": 0.017750276286878072 + "Etot": -464.68605469416326, + "delta_E": 0.01775027628842477 }, { "iteration": 6, "eff iteration": 6, - "Etot": -464.68770967894227, - "delta_E": 0.005604178015865999 + "Etot": -464.6877096789649, + "delta_E": 0.005604178015189252 }, { "iteration": 7, "eff iteration": 7, - "Etot": -464.68814833047236, - "delta_E": 0.0016549848020900773 + "Etot": -464.68814833049487, + "delta_E": 0.0016549848017033762 }, { "iteration": 8, "eff iteration": 8, - "Etot": -464.68839880654645, - "delta_E": 0.00043865152998964654 + "Etot": -464.6883988065685, + "delta_E": 0.00043865153008632864 }, { "iteration": 9, "eff iteration": 9, - "Etot": -464.68850340006344, - "delta_E": 0.0002504760741023525 + "Etot": -464.6885034000852, + "delta_E": 0.00025047607361898305 }, { "iteration": 10, "eff iteration": 10, - "Etot": -464.68853357381164, - "delta_E": 0.00010459351710373348 + "Etot": -464.6885335738326, + "delta_E": 0.00010459351671703524 }, { "iteration": 11, "eff iteration": 11, - "Etot": -464.68854848556043, - "delta_E": 3.0173748168328168e-05 + "Etot": -464.6885484855814, + "delta_E": 3.0173747298260495e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -464.68855326067614, - "delta_E": 1.4911748621665852e-05 + "Etot": -464.68855326069763, + "delta_E": 1.4911748815014436e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -464.6885608464102, - "delta_E": 4.775115810668351e-06 + "Etot": -464.6885608464328, + "delta_E": 4.775116197365518e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -464.6885619531627, - "delta_E": 7.585734083269336e-06 + "Etot": -464.6885619531848, + "delta_E": 7.585735146686135e-06 } ], "empty": [] @@ -336,56 +336,56 @@ ], "complex128", [ - -16.722003065485993, - 1.3374969697570968e-15, - -3.8102805417537295, - 2.5263563164275454e-07, - -3.8349987967912855, - 4.2467326998942316e-07, - -4.029537225795373, - -3.032184668258105e-07, - -0.021922282450365545, - 3.204067528412465e-07, - -3.8102805417537295, - -2.5263563164275454e-07, - -13.164893603502643, - 3.6964299855347713e-16, - -3.281606595320777, - 8.391939216897453e-08, - -3.3491609724382396, - -4.6561046636636694e-07, - -0.057371953981599826, - -1.4647958507219434e-07, - -3.8349987967912855, - -4.2467326998942316e-07, - -3.281606595320777, - -8.391939216897453e-08, - -8.55023608570858, - 3.460864092555266e-16, - -3.3708858004731734, - -2.2199607509121187e-07, - -0.06835350515866784, - 9.297934360201849e-08, - -4.029537225795373, - 3.032184668258105e-07, - -3.3491609724382396, - 4.6561046636636694e-07, - -3.3708858004731734, - 2.2199607509121187e-07, - -8.719722575947651, - 2.5726290898604623e-15, - -0.08291542481877937, - -1.9091845639088713e-07, - -0.021922282450365545, - -3.204067528412465e-07, - -0.057371953981599826, - 1.4647958507219434e-07, - -0.06835350515866784, - -9.297934360201849e-08, - -0.08291542481877937, - 1.9091845639088713e-07, - 1.1033792165388003, - 2.9939896076322854e-17 + -16.722003058704836, + 1.0202151050239752e-15, + -3.8102805316464257, + 2.4839724590502367e-07, + -3.834998815198796, + 4.2297134182684935e-07, + -4.029537215502125, + -3.04609639196899e-07, + -0.021922282402721725, + 3.205118674827265e-07, + -3.8102805316464257, + -2.4839724590502367e-07, + -13.164893588876172, + -1.9557545261049266e-16, + -3.281606600855281, + 8.441349880129246e-08, + -3.349160977056683, + -4.647203260257167e-07, + -0.05737195373525936, + -1.4639064091905938e-07, + -3.834998815198796, + -4.2297134182684935e-07, + -3.281606600855281, + -8.441349880129246e-08, + -8.550236117434746, + 7.529764139264717e-17, + -3.370885811881391, + -2.2176923108912893e-07, + -0.06835350554227945, + 9.303256817508979e-08, + -4.029537215502125, + 3.04609639196899e-07, + -3.349160977056683, + 4.647203260257167e-07, + -3.370885811881391, + 2.2176923108912893e-07, + -8.719722565852772, + -6.460334463197852e-16, + -0.08291542467931727, + -1.9086956900472855e-07, + -0.021922282402721725, + -3.205118674827265e-07, + -0.05737195373525936, + 1.4639064091905938e-07, + -0.06835350554227945, + -9.303256817508979e-08, + -0.08291542467931727, + 1.9086956900472855e-07, + 1.1033792165092646, + 3.767441762314063e-16 ] ] }, @@ -397,38 +397,38 @@ ], "complex128", [ - -16.6018734265414, - 5.772714845476559e-16, - -3.8768105967717017, - 2.5410238646361253e-07, - -3.81581008406245, - 4.2807190811848353e-07, - -4.01348007113525, - -3.0520705920116433e-07, - -3.8768105967717017, - -2.5410238646361253e-07, - -12.482057358155977, - 1.8561693525703036e-16, - -3.2940407231812294, - 6.564161964007409e-08, - -3.3418164529695917, - -4.486609878847675e-07, - -3.81581008406245, - -4.2807190811848353e-07, - -3.2940407231812294, - -6.564161964007409e-08, - -8.392428022090495, - 3.406042056865549e-16, - -3.3397313103702606, - -2.2165988890439905e-07, - -4.01348007113525, - 3.0520705920116433e-07, - -3.3418164529695917, - 4.486609878847675e-07, - -3.3397313103702606, - 2.2165988890439905e-07, - -8.559697844929946, - 1.3197432884013933e-15 + -16.60187341966809, + 8.518951096174246e-16, + -3.8768105871564367, + 2.493960001143286e-07, + -3.8158101023482494, + 4.2632624603611814e-07, + -4.013480061180798, + -3.066581475767428e-07, + -3.8768105871564367, + -2.493960001143286e-07, + -12.482057343718163, + 1.7288201961814586e-16, + -3.2940407291228295, + 6.6330559212733e-08, + -3.3418164555579115, + -4.4758402602214603e-07, + -3.8158101023482494, + -4.2632624603611814e-07, + -3.2940407291228295, + -6.6330559212733e-08, + -8.39242805349371, + 7.510972051451649e-16, + -3.3397313218153304, + -2.214417129566762e-07, + -4.013480061180798, + 3.066581475767428e-07, + -3.3418164555579115, + 4.4758402602214603e-07, + -3.3397313218153304, + 2.214417129566762e-07, + -8.559697835078588, + 8.824961658501499e-16 ] ] } @@ -493,5 +493,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json index 6213111f3..639e7290f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.9683478093688, - -4.720422640541159e-17, - 13.90387418039854, - -0.48836687951174396, + 0.0, + 13.903874180398544, + -0.48836687951174346, 8.966360074080729, - -0.7875820407868288, + -0.7875820407868275, 7.531813154560769, - 1.8940363055773766, - 6.216171977328925, + 1.8940363055773761, + 6.216171977328919, -1.06316411601088, - 13.90387418039854, - 0.48836687951174396, - 162.80044889901697, - 1.5341373581758765e-16, - 4.954883265915489, - 0.180811453929634, - 3.516417682108822, - 0.2561734503509979, - 2.287792101834694, - -0.31390638164646406, + 13.903874180398544, + 0.48836687951174346, + 162.80044889901703, + 5.664507168649392e-16, + 4.954883265915492, + 0.1808114539296319, + 3.5164176821088278, + 0.2561734503509972, + 2.2877921018346905, + -0.3139063816464668, 8.966360074080729, - 0.7875820407868288, - 4.954883265915489, - -0.180811453929634, + 0.7875820407868275, + 4.954883265915492, + -0.1808114539296319, 156.29935143875701, - 1.6521479241894055e-16, - 2.0152404289486165, - -0.15451936351576825, - 1.045578801847415, - -1.2121735056796765, + 1.0030898111149962e-16, + 2.015240428948616, + -0.15451936351577164, + 1.0455788018474166, + -1.2121735056796756, 7.531813154560769, - -1.8940363055773766, - 3.516417682108822, - -0.2561734503509979, - 2.0152404289486165, - 0.15451936351576825, - 157.0737141573721, - -2.183195471250286e-16, - 2.385600467939612, + -1.8940363055773761, + 3.5164176821088278, + -0.2561734503509972, + 2.015240428948616, + 0.15451936351577164, + 157.07371415737214, + 2.183195471250286e-16, + 2.385600467939614, -0.03026731036195515, - 6.216171977328925, + 6.216171977328919, 1.06316411601088, - 2.287792101834694, - 0.31390638164646406, - 1.045578801847415, - 1.2121735056796765, - 2.385600467939612, + 2.2877921018346905, + 0.3139063816464668, + 1.0455788018474166, + 1.2121735056796756, + 2.385600467939614, 0.03026731036195515, 157.83459924519454, - -2.1241901882435215e-16 + -1.6521479241894055e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.54608874596502, - 7.316655092838796e-16, + 2.950264150338223e-16, 14.620089895291974, - 0.543224135583218, + 0.5432241355832182, 9.398639431011665, - -0.921258641519724, - 7.096766387675999, - 0.4511963528556172, + -0.9212586415197234, + 7.096766387676003, + 0.4511963528556197, 14.620089895291974, - -0.543224135583218, - 163.5801743851678, - -2.3602113202705795e-16, + -0.5432241355832182, + 163.58017438516785, + -8.260739620947026e-17, 4.8997575881622915, 0.45185142917069726, - 3.858327364712104, - -0.1534562764291437, + 3.858327364712101, + -0.15345627642914333, 9.398639431011665, - 0.921258641519724, + 0.9212586415197234, 4.8997575881622915, -0.45185142917069726, 158.05830581524458, - -3.304295848378811e-16, + -1.4161267921623475e-16, 2.8611394082138055, - 1.9455394803939214, - 7.096766387675999, - -0.4511963528556172, - 3.858327364712104, - 0.1534562764291437, + 1.9455394803939206, + 7.096766387676003, + -0.4511963528556197, + 3.858327364712101, + 0.15345627642914333, 2.8611394082138055, - -1.9455394803939214, - 156.35415854294408, - -3.835343395439692e-16 + -1.9455394803939206, + 156.35415854294416, + -6.844612828784679e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json index 97251b88b..c3eb22717 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-calc_alpha-orbital_6-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.13329139203523 + "Etot": -463.13329139213556 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5394626526040507 + "Etot": 0.5394626526059555 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.752193369467896, - 8.560891723788431e-16, - -4.194181300267483, - 2.8074030975295736e-07, - -4.094322581302325, - 4.828218324214741e-07, - -4.296717746737527, - -3.396863183452404e-07, + -23.75219336103289, + 1.406928937616194e-15, + -4.1941812893039945, + 2.775248946487613e-07, 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"complex128", [ - -18.659909871962288, - 7.650461122105202e-16, - -3.9111581762937284, - 2.612829377724615e-07, - -3.792475882115448, - 4.3675466501977856e-07, - -3.9985376587219204, - -3.1351665446230815e-07, + -18.659909864991235, + 1.1676917133472488e-15, + -3.911158165508822, + 2.5798234801555516e-07, + -3.7924759002391246, + 4.3505186850150975e-07, + -3.9985376489290054, + -3.1487833183104256e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377724615e-07, - -16.07167679465284, - 1.0973675050908633e-15, - -3.3824729424488567, - 8.925515773371867e-08, - -3.4672875033565633, - -4.926771478118675e-07, + -3.911158165508822, + -2.5798234801555516e-07, + -16.071676779370296, + 7.578185198823657e-16, + -3.3824729482070386, + 8.913743288114396e-08, + -3.4672875110291472, + -4.923578757978042e-07, 0.0, 0.0, 0.0, 0.0, - -3.792475882115448, - -4.3675466501977856e-07, - -3.3824729424488567, - -8.925515773371867e-08, - -10.432901163323022, - 1.3764462210271028e-15, - -3.2996056024259017, - -2.2234817145287092e-07, + -3.7924759002391246, + -4.3505186850150975e-07, + -3.3824729482070386, + -8.913743288114396e-08, + -10.43290119415744, + 1.4480109922647493e-15, + -3.2996056142914743, + -2.2210132169974687e-07, 0.0, 0.0, 0.0, 0.0, - -3.9985376587219204, - 3.1351665446230815e-07, - -3.4672875033565633, - 4.926771478118675e-07, - -3.2996056024259017, - 2.2234817145287092e-07, - -10.634241882235397, - -1.2369728389577841e-15, + -3.9985376489290054, + 3.1487833183104256e-07, + -3.4672875110291472, + 4.923578757978042e-07, + -3.2996056142914743, + 2.2210132169974687e-07, + -10.634241873654414, + 5.183709008946461e-16, 0.0, 0.0, 0.0, @@ -521,10 +521,10 @@ 0.0, 0.0, 0.0, - -0.1071274054995749, - 1.0740261273797308e-16, - -1.4972995231866129, - -3.0198335290255006e-06, + -0.1071274054986724, + 5.766277236389055e-17, + -1.4972995231871797, + -3.0198323666527373e-06, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866129, - 3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.659909871962295, - 5.203550678800926e-16, - -3.9111581762937284, - 2.612829377104839e-07, - -3.7924758821154447, - 4.3675466532862446e-07, - -3.9985376587219226, - -3.1351665469127037e-07, + -18.65990986499124, + 1.2471788144661982e-15, + -3.91115816550882, + 2.579823479958899e-07, + -3.7924759002391246, + 4.350518682965316e-07, + -3.9985376489290054, + -3.148783317395813e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377104839e-07, - -16.07167679465285, - 8.378640907080415e-16, - -3.3824729424488567, - 8.925515803734124e-08, - -3.4672875033565633, - -4.926771479803284e-07, + -3.91115816550882, + -2.579823479958899e-07, + -16.071676779370293, + 7.077701748662199e-16, + -3.3824729482070386, + 8.913743365220369e-08, + -3.4672875110291472, + 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-0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json index 3d6dbcf7c..78a56036f 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.580288365246502 + "Etot": 5.580288365246229 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -24.19740732244375, - 8.267218083377986e-16, - -3.911158176293744, - 2.6128293768420096e-07, - -3.792475882115453, - 4.367546646978678e-07, - -3.9985376587219257, - -3.135166544952334e-07, + -24.1974073142803, + 1.2495585723668837e-15, + -3.91115816550882, + 2.579823482986309e-07, + -3.7924759002391326, + 4.3505186874806146e-07, + -3.998537648929003, + -3.1487833201521706e-07, 0.0, 0.0, 0.0, 0.0, - -3.911158176293744, - -2.6128293768420096e-07, - -21.225134954461883, - 1.208816236340574e-15, - -3.3824729424488598, - 8.925515724043921e-08, - -3.4672875033565664, - -4.926771473652555e-07, + -3.91115816550882, + -2.579823482986309e-07, + -21.225134938135056, + 7.578686355678723e-16, + -3.3824729482070497, + 8.913743333591476e-08, + -3.4672875110291472, + -4.923578763751649e-07, 0.0, 0.0, 0.0, 0.0, - -3.792475882115453, - -4.367546646978678e-07, - 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0.0, 0.0, @@ -363,10 +363,10 @@ 0.0, 0.0, 0.0, - -1.7090166707805237, - 5.063916105313242e-06, - 2.168330107563261, - 1.7205152629216506e-16 + -1.7090166707811267, + 5.063914897370244e-06, + 2.1683301075632224, + 3.620823276781833e-16 ] ] }, @@ -378,50 +378,50 @@ ], "complex128", [ - -24.197407322443755, - 5.269804222776409e-16, - -3.9111581762937417, - 2.612829374447597e-07, - -3.792475882115453, - 4.3675466498556785e-07, - -3.9985376587219226, - -3.135166547073638e-07, + -24.197407314280298, + 1.190297635214157e-15, + -3.91115816550882, + 2.57982348320547e-07, + -3.7924759002391326, + 4.3505186824638555e-07, + -3.998537648929003, + -3.1487833216442064e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937417, - -2.612829374447597e-07, - -21.22513495446188, - 7.536619060191113e-16, - -3.3824729424488624, - 8.925515753660394e-08, - -3.4672875033565687, - -4.926771479189833e-07, + -3.91115816550882, + -2.57982348320547e-07, + -21.22513493813505, + 5.839097364470212e-16, + -3.382472948207047, + 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-1.7090166707805428, - -5.063916105252403e-06, + 0.6218140750599557, + 6.611453006410263e-17, + -1.7090166707811225, + -5.063914897413306e-06, 0.0, 0.0, 0.0, @@ -446,10 +446,10 @@ 0.0, 0.0, 0.0, - -1.7090166707805428, - 5.063916105252403e-06, - 2.1683301075632326, - 1.7862315235317426e-16 + -1.7090166707811225, + 5.063914897413306e-06, + 2.1683301075632353, + 5.103362749634926e-16 ] ] } @@ -463,50 +463,50 @@ ], "complex128", [ - -18.659909871962288, - 7.650461122105202e-16, - -3.9111581762937284, - 2.612829377724615e-07, - -3.792475882115448, - 4.3675466501977856e-07, - -3.9985376587219204, - -3.1351665446230815e-07, + -18.659909864991235, + 1.1676917133472488e-15, + -3.911158165508822, + 2.5798234801555516e-07, + -3.7924759002391246, + 4.3505186850150975e-07, + -3.9985376489290054, + -3.1487833183104256e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377724615e-07, - -16.07167679465284, - 1.0973675050908633e-15, - -3.3824729424488567, - 8.925515773371867e-08, - 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2.2210132169974687e-07, + -10.634241873654414, + 5.183709008946461e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.1071274054995749, - 1.0740261273797308e-16, - -1.4972995231866129, - -3.0198335290255006e-06, + -0.1071274054986724, + 5.766277236389055e-17, + -1.4972995231871797, + -3.0198323666527373e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866129, - 3.0198335290255006e-06, - 0.37685873180166896, - 1.743516595633964e-16 + -1.4972995231871797, + 3.0198323666527373e-06, + 0.3768587318017642, + 3.9272141240884835e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.659909871962295, - 5.203550678800926e-16, - -3.9111581762937284, - 2.612829377104839e-07, - -3.7924758821154447, - 4.3675466532862446e-07, - -3.9985376587219226, - -3.1351665469127037e-07, + -18.65990986499124, + 1.2471788144661982e-15, + -3.91115816550882, + 2.579823479958899e-07, + -3.7924759002391246, + 4.350518682965316e-07, + -3.9985376489290054, + -3.148783317395813e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111581762937284, - -2.612829377104839e-07, - -16.07167679465285, - 8.378640907080415e-16, - -3.3824729424488567, - 8.925515803734124e-08, - -3.4672875033565633, - -4.926771479803284e-07, + -3.91115816550882, + -2.579823479958899e-07, + -16.071676779370293, + 7.077701748662199e-16, + -3.3824729482070386, + 8.913743365220369e-08, + -3.4672875110291472, + -4.923578759283706e-07, 0.0, 0.0, 0.0, 0.0, - -3.7924758821154447, - -4.3675466532862446e-07, - -3.3824729424488567, - -8.925515803734124e-08, - -10.432901163323026, - 1.0497401202041566e-15, - -3.2996056024259044, - -2.2234817209080774e-07, + -3.7924759002391246, + -4.350518682965316e-07, + -3.3824729482070386, + -8.913743365220369e-08, + -10.43290119415743, + 1.7992423793087575e-15, + -3.2996056142914716, + -2.2210132214931337e-07, 0.0, 0.0, 0.0, 0.0, - -3.9985376587219226, - 3.1351665469127037e-07, - -3.4672875033565633, - 4.926771479803284e-07, - -3.2996056024259044, - 2.2234817209080774e-07, - -10.634241882235397, - -1.3514137231028263e-15, + -3.9985376489290054, + 3.148783317395813e-07, + -3.4672875110291472, + 4.923578759283706e-07, + -3.2996056142914716, + 2.2210132214931337e-07, + -10.634241873654414, + 5.389744462142053e-17, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.10712740549958139, - 1.1447744394840368e-16, - -1.4972995231866613, - -3.0198335289671566e-06, + -0.10712740549881189, + 7.195779615775957e-17, + -1.4972995231871686, + -3.019832366667878e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4972995231866613, - 3.0198335289671566e-06, - 0.37685873180158, - 1.9626452640466225e-16 + -1.4972995231871686, + 3.019832366667878e-06, + 0.37685873180177293, + 5.007737564959854e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5654980017039399, - 0.5895475861114124, - 0.5233066596556134, - 0.5229110850220492, - 0.45420440637073384, - 0.5657364299418501 + 0.5654980016740737, + 0.5895475862913334, + 0.5233066591052125, + 0.5229110851757951, + 0.45420440637002096, + 0.5657364299419486 ], [ - 0.5654980017039399, - 0.5895475861114124, - 0.5233066596556134, - 0.5229110850220492, - 0.45420440637073384, - 0.5657364299418501 + 0.5654980016740737, + 0.5895475862913334, + 0.5233066591052125, + 0.5229110851757951, + 0.45420440637002096, + 0.5657364299419486 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json index 3df4d6e88..0bcbbc50e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_dummy.json @@ -230,7 +230,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 1306.1884584699003 + "Etot": 1306.1884584699008 } ], "empty": [] @@ -245,38 +245,38 @@ ], "complex128", [ - 183.79770715117078, - -2.1241901882435215e-16, - 13.728276674423705, - -0.48577666592785534, + 183.79770715117075, + -3.2747932068754294e-16, + 13.728276674423713, + -0.48577666592785645, 8.843971202826005, - -0.7928907169019054, - 7.437002895320051, - 1.8971378864351982, - 13.728276674423705, - 0.48577666592785534, - 162.9011701487451, - 7.449416979604017e-16, + -0.7928907169019045, + 7.437002895320053, + 1.8971378864351995, + 13.728276674423713, + 0.48577666592785645, + 162.90117014874522, + 4.838433206554687e-16, 4.9004365338110265, - 0.18307462053207416, - 3.4779485408541015, - 0.25569760356498467, + 0.18307462053207424, + 3.4779485408541073, + 0.2556976035649854, 8.843971202826005, - 0.7928907169019054, + 0.7928907169019045, 4.9004365338110265, - -0.18307462053207416, + -0.18307462053207424, 156.4610466575101, - -2.1241901882435215e-16, - 1.9860376753348246, - -0.16314855154073868, - 7.437002895320051, - -1.8971378864351982, - 3.4779485408541015, - -0.25569760356498467, - 1.9860376753348246, - 0.16314855154073868, + 3.95335396145322e-16, + 1.9860376753348223, + -0.16314855154074076, + 7.437002895320053, + -1.8971378864351995, + 3.4779485408541073, + -0.2556976035649854, + 1.9860376753348223, + 0.16314855154074076, 157.23457244992778, - -4.720422640541159e-17 + -7.080633960811739e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.83531223422588, - -5.310475470608804e-17, - 12.915489081620366, - 1.096193245742593, - 9.444076445635728, - 0.29722597234310727, - 7.345372475689765, - 0.9385659567343925, - 12.915489081620366, - -1.096193245742593, - 163.84171378200188, - 3.3633011313855757e-16, - 5.396875587425176, - 0.731566588831604, - 3.745855950490331, - -1.4550745122227322, - 9.444076445635728, - -0.29722597234310727, - 5.396875587425176, - -0.731566588831604, - 159.65619211754353, - -7.316655092838796e-16, - 2.4367658386860906, - -0.11960524676884554, - 7.345372475689765, - -0.9385659567343925, - 3.745855950490331, - 1.4550745122227322, - 2.4367658386860906, - 0.11960524676884554, - 156.63933538622138, - 5.428486036622332e-16 + -2.1241901882435215e-16, + 12.91548908162036, + 1.096193245742594, + 9.444076445635723, + 0.29722597234310644, + 7.345372475689769, + 0.9385659567343949, + 12.91548908162036, + -1.096193245742594, + 163.8417137820019, + -1.1801056601352897e-16, + 5.396875587425178, + 0.7315665888316046, + 3.7458559504903337, + -1.4550745122227324, + 9.444076445635723, + -0.29722597234310644, + 5.396875587425178, + -0.7315665888316046, + 159.65619211754344, + -1.1151998488278488e-15, + 2.436765838686088, + -0.11960524676884383, + 7.345372475689769, + -0.9385659567343949, + 3.7458559504903337, + 1.4550745122227324, + 2.436765838686088, + 0.11960524676884383, + 156.63933538622135, + 4.720422640541159e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json index 532850c24..408f6a9bd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.1338497905257 + "Etot": -465.13384979052597 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.1338498461213, - "delta_E": 2.927221056018986e-07 + "Etot": -465.13384984612026, + "delta_E": 2.9272229895040026e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.1338498678058, - "delta_E": 5.5595624303976953e-08 + "Etot": -465.1338498678052, + "delta_E": 5.55943675386538e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.1338498720007, - "delta_E": 2.168451891991735e-08 + "Etot": -465.13384987200044, + "delta_E": 2.1684905616939923e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.1338498729569, - "delta_E": 4.194889302392016e-09 + "Etot": -465.13384987295495, + "delta_E": 4.195082650903438e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.5379849861687338 + "Etot": 0.5379850001504871 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -18.66112691215056, - 6.686811106249472e-16, - -3.9111742178519724, - 2.6131478103271684e-07, - -3.792539965576495, - 4.368278528401863e-07, - -3.998599571628275, - -3.135967933101256e-07, + -18.661126860171354, + 1.2555807941118413e-15, + -3.911174208423715, + 2.5801396889649947e-07, + -3.792539981930531, + 4.351252083511463e-07, + -3.9985995608488007, + -3.1495831372318316e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111742178519724, - -2.6131478103271684e-07, - -16.07265777581938, - -1.0339697448750093e-15, - -3.382522752866881, - 8.935487331776737e-08, - -3.467337579323522, - -4.927491027172999e-07, + -3.911174208423715, + -2.5801396889649947e-07, + -16.07265772597319, + -3.814112402412851e-16, + -3.382522755350341, + 8.923746432194343e-08, + -3.467337583982865, + -4.924295172406363e-07, 0.0, 0.0, 0.0, 0.0, - -3.792539965576495, - -4.368278528401863e-07, - -3.382522752866881, - -8.935487331776737e-08, - -10.434377116915108, - 1.1429615751819713e-15, - -3.299707108510192, - -2.2226411338875707e-07, + -3.792539981930531, + -4.351252083511463e-07, + -3.382522755350341, + -8.923746432194343e-08, + -10.434377096594563, + 3.2337379601233186e-16, + -3.299707114145237, + -2.220172619803239e-07, 0.0, 0.0, 0.0, 0.0, - -3.998599571628275, - 3.135967933101256e-07, - -3.467337579323522, - 4.927491027172999e-07, - -3.299707108510192, - 2.2226411338875707e-07, - -10.635716813886187, - -7.946430427804137e-16, + -3.9985995608488007, + 3.1495831372318316e-07, + -3.467337583982865, + 4.924295172406363e-07, + -3.299707114145237, + 2.220172619803239e-07, + -10.635716753072131, + 9.707155959784693e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.10750478300617833, - 3.4479850478962954e-17, - -1.4972832980336974, - -3.019963445676222e-06, + -0.1075047874035345, + 7.74795925813487e-17, + -1.4972833007688362, + -3.0199623052801234e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.4972832980336974, - 3.019963445676222e-06, - 0.376497276090708, - 5.438605285997239e-17 + -1.4972833007688362, + 3.0199623052801234e-06, + 0.37649728747876055, + 4.668131261272514e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.66112691215057, - 9.15528581245193e-16, - -3.9111742178519724, - 2.613147804396553e-07, - -3.792539965576495, - 4.368278523426821e-07, - -3.998599571628275, - -3.135967942707201e-07, + -18.661126860171354, + 1.3491007035841428e-15, + -3.911174208423715, + 2.5801396892985706e-07, + -3.792539981930529, + 4.3512520790434514e-07, + -3.9985995608488007, + -3.1495831461265124e-07, 0.0, 0.0, 0.0, 0.0, - -3.9111742178519724, - -2.613147804396553e-07, - -16.072657775819383, - -1.0130580578666443e-15, - -3.3825227528668784, - 8.935487387076155e-08, - -3.4673375793235244, - -4.927491024463167e-07, + -3.911174208423715, + -2.5801396892985706e-07, + -16.072657725973198, + -5.720187856085281e-16, + -3.382522755350341, + 8.923746422629079e-08, + -3.467337583982867, + -4.924295174441546e-07, 0.0, 0.0, 0.0, 0.0, - -3.792539965576495, - -4.368278523426821e-07, - -3.3825227528668784, - -8.935487387076155e-08, - -10.434377116915105, - 8.491532425361473e-16, - -3.299707108510192, - -2.2226411325834041e-07, + -3.792539981930529, + -4.3512520790434514e-07, + -3.382522755350341, + -8.923746422629079e-08, + -10.434377096594556, + 1.242467219749239e-15, + -3.299707114145237, + -2.2201726213330276e-07, 0.0, 0.0, 0.0, 0.0, - -3.998599571628275, - 3.135967942707201e-07, - -3.4673375793235244, - 4.927491024463167e-07, - -3.299707108510192, - 2.2226411325834041e-07, - -10.635716813886186, - -6.262728078903462e-16, + -3.9985995608488007, + 3.1495831461265124e-07, + -3.467337583982867, + 4.924295174441546e-07, + -3.299707114145237, + 2.2201726213330276e-07, + -10.635716753072137, + 7.523456743175483e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.10750478300632549, - 3.586384470970519e-17, - -1.4972832980337443, - -3.019963445681387e-06, + -0.10750478740350725, + 1.0621725241501204e-16, + -1.4972833007688349, + -3.0199623053376865e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4972832980337443, - 3.019963445681387e-06, - 0.3764972760906549, - 2.5278810947631063e-17 + -1.4972833007688349, + 3.0199623053376865e-06, + 0.37649728747874994, + 3.3334302470729006e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-pw2wan.json index 5d56777d9..c88bb4fc0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-w2kcp.json index 0e3956b48..521e9a0b5 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json index c5ee16d9e..bd4754741 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann_preproc.json index 6ee2c1873..f1dddc046 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-pw2wan.json index 11f06b09e..c340e0273 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-w2kcp.json index 435550889..2c1f6f00c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann.json index b45f5762d..899280cfa 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann_preproc.json index fc8790fbd..183957a09 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json index a9e646d0a..d997c996c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json index f9f95a096..359826068 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json index 38f42322f..5c1d1b682 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_4-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.3062926802667199, - 0.036256678124835254, - 0.004232936141795583, - 0.007056615780175533, - 0.0015788307665824462, - 0.0001056327936690666, - 0.00023767871202843937, - 0.25078880235264583, - 0.012233587430946439, - 0.0010346163305302346, - 0.001957184729555759, - -0.0005005362425762998, - -0.00018842535183023588, - 0.0003409350424428693, - 0.17735236140573618, - 0.010110577927885781, - 0.0019185821976405886, - -0.00042806281413747943, - -0.0005884718740691826, - -0.00012234805222159412, - 0.00015820329457419196, - 0.118748990608003, - 0.00295275608375168, - 0.000904987272502304, - -0.000765449312856965, - -0.0003847124526667664, - -6.596044747317718e-05, - 6.91699721433611e-05, - 0.08814925083549824, - 0.003383662434931419, - 0.0009038533479744403, - -0.0005780284539319794, - -0.00019659251555930097, - -3.069034877677352e-05, - 2.7206468332949655e-05, - 0.06623821516816773, - 0.0017509340583750912, - 0.0005333937056389476, - -0.00040263420393740724, - -0.00010247467646771059, - -1.4373980614665752e-05, - 1.0695631833199393e-05, - 0.2053428874980147, - 0.01463273183240412, - 0.0004241548249144451, - 0.0005775199096579601, - 0.0006664610060814119, - 0.0007278790128970795, - 0.0006020326450165231, - 0.14521400339252874, - 0.008391438352748033, - 0.0005712478342085048, - -6.191722085347799e-05, - 0.000545989500068239, - 0.0004494700314945094, - 0.0002863884966575974, - 0.09723026064231574, - 0.005247460153858772, - 0.00031446570860412535, - -0.00018218623200536865, - 0.0003509926089842802, - 0.00023402336403457064, - 0.00012683408592409714, - 0.07217555779023811, - 0.0029622209955119105, - 0.0002773360416468938, - -0.0001420027436919051, - 0.00018537156442535176, - 0.0001046582803658088, - 5.084286570570021e-05, - 0.054235062481859095, - 0.0018733073252162695, - 0.00017061233870254206, - -0.00010252466297545613, - 9.932344293238464e-05, - 4.715795490875407e-05, - 2.0368142146006434e-05, - 0.10269217034112868, - 0.005180261145386372, - 0.00114359797698775, - 0.00012589876134111322, - 0.0004742043786767225, - 0.0002791071055354565, - 0.000136807485240224, - 0.06875911589051849, - 0.002838740680564143, - 0.0006303944722956792, - 0.00010087736022623922, - 0.0003061230777505896, - 0.00014607812154930578, - 6.084172396083122e-05, - 0.05104097746707016, - 0.0018066402923236414, - 0.0005893371632838195, - 6.95176503609461e-05, - 0.00016093109731272793, - 6.575689397972727e-05, - 2.4529162920774346e-05, - 0.038353851176417486, - 0.0010962859658700229, - 0.00036426259001685933, - 4.231544377456415e-05, - 8.589755887108374e-05, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -435.6247656415882, + "energy": -435.62477013418766, "odd_energy": 0.0, "homo_energy": 2.1875, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.3624 ] ], - "lambda_ii": -29.408821592865717, + "lambda_ii": -29.408818831579108, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -432.36394129315266 + "Etot": -432.3639414914496 }, { "iteration": 2, "eff iteration": 2, - "Etot": -435.2425115625326 + "Etot": -435.24251171376017 }, { "iteration": 3, "eff iteration": 3, - "Etot": -435.56553538324107, - "delta_E": 2.8785702693801993 + "Etot": -435.56553552336635, + "delta_E": 2.8785702223102194 }, { "iteration": 4, "eff iteration": 4, - "Etot": -435.6147157954091, - "delta_E": 0.3230238207083062 + "Etot": -435.61471593332647, + "delta_E": 0.3230238096063337 }, { "iteration": 5, 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-36.526708415221215, + 1.0448070395921223e-15, + -4.972465404607144, + 5.6962793919164594e-08, + -4.447467508611332, + 3.163098675316197e-07, + -4.5495845967861, + -4.212952738027729e-07, + -4.972465404607144, + -5.6962793919164594e-08, + -27.17258654453949, + 7.270835057615507e-16, + -3.015784632459609, + 1.1757715577938761e-07, + -3.1548883277279924, + -6.986267676388574e-08, + -4.447467508611332, + -3.163098675316197e-07, + -3.015784632459609, + -1.1757715577938761e-07, + -18.330519646327772, + 9.826799759187112e-16, + -2.0584231769068517, + -1.6817605336703353e-07, + -4.5495845967861, + 4.212952738027729e-07, + -3.1548883277279924, + 6.986267676388574e-08, + -2.0584231769068517, + 1.6817605336703353e-07, + -18.516391007492242, + 1.0086655497080515e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json index 20e0a60e7..349f1102a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -437.7399379957508, + "energy": -437.7399380719427, "odd_energy": 0.0, "homo_energy": 1.5953, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.0651 ] ], - "lambda_ii": -27.073685361044433, + "lambda_ii": -27.073685262777865, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -434.92247723957854 + "Etot": -434.9224772914696 }, { "iteration": 2, "eff iteration": 2, - "Etot": -437.41706639612863 + "Etot": -437.41706646524506 }, { "iteration": 3, "eff iteration": 3, - "Etot": -437.69071848885665, - "delta_E": 2.4945891565500267 + "Etot": -437.6907185633264, + "delta_E": 2.4945891737755947 }, { "iteration": 4, "eff iteration": 4, - "Etot": -437.73244806982956, - "delta_E": 0.2736520927281066 + "Etot": -437.73244814520433, + "delta_E": 0.27365209808126606 }, { "iteration": 5, "eff iteration": 5, - "Etot": -437.73853413947336, - "delta_E": 0.04172958097279623 + "Etot": -437.73853421471966, + "delta_E": 0.041729581877958416 }, { "iteration": 6, "eff iteration": 6, - "Etot": -437.7397019330956, - "delta_E": 0.0060860696438269695 + "Etot": -437.7397020082649, + "delta_E": 0.006086069515346788 }, { "iteration": 7, "eff iteration": 7, - "Etot": -437.7398729114347, - "delta_E": 0.00116779362213647 + "Etot": -437.7398729865915, + "delta_E": 0.0011677935453771016 }, { "iteration": 8, "eff iteration": 8, - "Etot": -437.7399310319041, - "delta_E": 0.00017097833917228134 + "Etot": -437.73993110705106, + "delta_E": 0.0001709783266046275 }, { "iteration": 9, "eff iteration": 9, - "Etot": -437.7399450865387, - "delta_E": 5.812046931980191e-05 + "Etot": -437.7399451616796, + "delta_E": 5.81204594590277e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -437.73994680236694, - "delta_E": 1.4054634767496495e-05 + "Etot": -437.73994687750576, + "delta_E": 1.4054628483669852e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -437.7399479456352, - "delta_E": 1.7158282473158019e-06 + "Etot": -437.7399480207748, + "delta_E": 1.7158263138307038e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -437.73994846007986, - "delta_E": 1.1432682008632868e-06 + "Etot": -437.73994853522106, + "delta_E": 1.143269070931585e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -28.438188834933694, - 1.2660623833818125e-15, - -4.873040244887475e-05, - -2.391396785601497e-12, - -3.5684473309442817, - -1.0872583432563469e-07, - -3.650551901619428, - -6.222436711702416e-07, - 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-3.5684458351487067, + -1.474406178608287e-07, + -3.9559011725258446, + -1.2771406037197495e-07, + -17.40382875526699, + 2.776202797109353e-16, + -2.3141889092840464, + -1.3888925302504431e-07, + -3.650554276495393, + 3.679469040168329e-07, + -4.141090983941713, + 5.234221114168039e-08, + -2.3141889092840464, + 1.3888925302504431e-07, + -17.619048939825582, + 1.2804079336454953e-16 ] ] }, @@ -356,38 +356,38 @@ ], "complex128", [ - -28.974660713100793, - 3.2904272637135133e-16, - -4.978007100710002, - -1.4096603270222836e-08, - -3.4033106272728575, - -9.721313352335489e-08, - -3.480876668772335, - -6.023670701168934e-07, - -4.978007100710002, - 1.4096603270222836e-08, - -33.585192089851994, - 1.797561272666505e-15, - -4.070288793680311, - -2.670678751221767e-07, - -4.262222544082984, - -4.2977665944611317e-07, - -3.4033106272728575, - 9.721313352335489e-08, - -4.070288793680311, - 2.670678751221767e-07, - -18.11431328063243, - -5.2686542518028935e-17, - -2.1452311831300537, - -1.23882699518616e-07, - -3.480876668772335, - 6.023670701168934e-07, - -4.262222544082984, - 4.2977665944611317e-07, - -2.1452311831300537, - 1.23882699518616e-07, - -18.31179666393238, - 2.528315918393296e-15 + -28.974660579602286, + 2.2008285508350733e-15, + -4.978007090989878, + -2.9399381076878447e-07, + -3.403309176341739, + 1.507434735522077e-07, + -3.4808790192631553, + -3.561179623434056e-07, + -4.978007090989878, + 2.9399381076878447e-07, + -33.585192034636556, + 1.745361422331457e-15, + -4.070286459654753, + 2.0968560363400448e-07, + -4.262224044372934, + 4.8612556735688306e-08, + -3.403309176341739, + -1.507434735522077e-07, + -4.070286459654753, + -2.0968560363400448e-07, + -18.114312780652135, + 7.230576310381143e-16, + -2.145231272482711, + -1.301035597608436e-07, + -3.4808790192631553, + 3.561179623434056e-07, + -4.262224044372934, + -4.8612556735688306e-08, + -2.145231272482711, + 1.301035597608436e-07, + -18.311797312100886, + 7.884680430361853e-16 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json index 6be7d0c74..44295bd19 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.4972782568379, + "energy": -447.49728392496917, "odd_energy": 0.0, "homo_energy": 0.5659, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -33.3996, - -23.0247, + -33.3999, + -23.0249, NaN, 0.5659 ], [ - -37.1419, - -23.9007, - -19.8912, - -16.3418 + -37.1421, + -23.9008, + -19.8914, + -16.3419 ] ], - "lambda_ii": -16.900682931076144, + "lambda_ii": -16.900835327734217, "orbital_data": { "charge": [ [ @@ -233,72 +233,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.6352758293044 + "Etot": -444.63527584388646 }, { "iteration": 2, "eff iteration": 2, - "Etot": -447.1110724030012 + "Etot": -447.1110726287243 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.4385247218783, - "delta_E": 2.4757965736968863 + "Etot": -447.4385249905581, + "delta_E": 2.4757967848379048 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.48879623760035, - "delta_E": 0.3274523188770999 + "Etot": -447.48879650494234, + "delta_E": 0.3274523618338069 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.49547035825117, - "delta_E": 0.05027151572204199 + "Etot": -447.4954706229117, + "delta_E": 0.05027151438416709 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.49690035238956, - "delta_E": 0.006674120650716407 + "Etot": -447.496900616165, + "delta_E": 0.0066741179693594315 }, { "iteration": 7, "eff iteration": 7, - "Etot": -447.4972122963686, - "delta_E": 0.0014299941384441997 + "Etot": -447.4972125600322, + "delta_E": 0.0014299932533913815 }, { "iteration": 8, "eff iteration": 8, - "Etot": -447.49727075416604, - "delta_E": 0.0003119439790453666 + "Etot": -447.49727101783947, + "delta_E": 0.00031194386719327256 }, { "iteration": 9, "eff iteration": 9, - "Etot": -447.4972795069085, - "delta_E": 5.845779741034483e-05 + "Etot": -447.4972797705808, + "delta_E": 5.845780707777128e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -447.49728228461635, - "delta_E": 8.752742581099564e-06 + "Etot": -447.4972811456613, + "delta_E": 8.752741421008337e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -447.49728272285756, - "delta_E": 2.7777078424374306e-06 + "Etot": -447.49728269458876, + "delta_E": 1.3750804016523241e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -447.49728277109136, - "delta_E": 4.382411256358861e-07 + "Etot": -447.497282707306, + "delta_E": 1.5489275888049551e-06 } ], "empty": [] @@ -313,38 +313,38 @@ ], "complex128", [ - -28.378187014774973, - 2.081669558509567e-15, - -4.267057348556818, - -2.7898611314965655e-07, - -4.2725357797309164e-05, - -1.1810766580206794e-12, - -3.6995858931511014, - -6.463629411792745e-07, - -4.267057348556818, - 2.7898611314965655e-07, - -26.39155263879405, - 1.219170246133585e-15, - -3.9393308264095836e-05, - -8.547639972858179e-13, - -3.461550205753859, - -2.43264216883324e-07, - -4.2725357797309164e-05, - 1.1810766580206794e-12, - -3.9393308264095836e-05, - 8.547639972858179e-13, - -0.00016900682931076153, - 4.712236248712224e-21, - -3.1248372996103337, - -1.6534065118393705e-07, - -3.6995858931511014, - 6.463629411792745e-07, - -3.461550205753859, - 2.43264216883324e-07, - -3.1248372996103337, - 1.6534065118393705e-07, - -17.481045489188887, - 2.740306798680024e-15 + -28.378448979437497, + 6.485823066755753e-16, + -4.267053260125193, + -1.0879470646524348e-07, + -4.2725152935467996e-05, + 1.0586048104793964e-12, + -3.6996098034448752, + -3.820164104112622e-07, + -4.267053260125193, + 1.0879470646524348e-07, + -26.391746073805276, + 1.6589961199295642e-15, + -3.9393083337333474e-05, + 6.79146835699892e-13, + -3.461530544602806, + -5.311835931588063e-08, + -4.2725152935467996e-05, + -1.0586048104793964e-12, + -3.9393083337333474e-05, + -6.79146835699892e-13, + -0.00016900835327734206, + 9.839130987978081e-21, + -3.124899948219617, + -1.3487688890667403e-07, + -3.6996098034448752, + 3.820164104112622e-07, + -3.461530544602806, + 5.311835931588063e-08, + -3.124899948219617, + 1.3487688890667403e-07, + -17.48128415325491, + 5.975902606800662e-16 ] ] }, @@ -356,38 +356,38 @@ ], "complex128", [ - -29.117475591536284, - 1.0622671789834809e-15, - -4.159589402291717, - -2.8251084604623403e-07, - -4.466493135979784, - -1.0637804645912781e-07, - -3.572918451073783, - -6.471842174649585e-07, - -4.159589402291717, - 2.8251084604623403e-07, - -27.115802852603217, - -5.423099022469039e-17, - -4.144964843449439, - 2.6468934467644358e-08, - -3.3379322630637707, - -2.4024299312657096e-07, - -4.466493135979784, - 1.0637804645912781e-07, - -4.144964843449439, - -2.6468934467644358e-08, - -22.652782164686126, - 1.2469581163766435e-15, - -3.345216800903094, - -2.505865923928825e-07, - -3.572918451073783, - 6.471842174649585e-07, - -3.3379322630637707, - 2.4024299312657096e-07, - -3.345216800903094, - 2.505865923928825e-07, - -18.38946470082503, - -1.6601106122221177e-16 + -29.117715401228526, + 1.2148207943603118e-15, + -4.159655986623051, + -1.1109006409655219e-07, + -4.466437393556544, + -5.00682477547995e-08, + -3.5729774276939943, + -3.8827083629153014e-07, + -4.159655986623051, + 1.1109006409655219e-07, + -27.11597856184775, + -5.987006275446007e-16, + -4.144897160140268, + -1.2670584649161483e-08, + -3.337965993007783, + -5.722672641145555e-08, + -4.466437393556544, + 5.00682477547995e-08, + -4.144897160140268, + 1.2670584649161483e-08, + -22.652868232042227, + 8.832240306254603e-16, + -3.3451651391436266, + -1.1188627255752288e-07, + -3.5729774276939943, + 3.8827083629153014e-07, + -3.337965993007783, + 5.722672641145555e-08, + -3.3451651391436266, + 1.1188627255752288e-07, + -18.389598074185166, + -5.160740426435095e-16 ] ] } @@ -450,5 +450,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json index d995eead5..4aa28215b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.19884582077333, + "energy": -447.19884535001637, "odd_energy": 0.0, "homo_energy": -15.7305, "lumo_energy": null, @@ -137,7 +137,7 @@ -16.2947 ] ], - "lambda_ii": -17.242485738402294, + "lambda_ii": -17.24248612200596, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.29502800842624 + "Etot": -444.2950277422598 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.8088249403758 + "Etot": -446.80882450308013 }, { "iteration": 3, "eff iteration": 3, - "Etot": -447.13990698576544, - "delta_E": 2.5137969319494764 + "Etot": -447.1399065086391, + "delta_E": 2.5137967608204033 }, { "iteration": 4, "eff iteration": 4, - "Etot": -447.1903510090014, - "delta_E": 0.331082045389649 + "Etot": -447.19035053395316, + "delta_E": 0.3310820055589859 }, { "iteration": 5, "eff iteration": 5, - "Etot": -447.19703128095745, - "delta_E": 0.050444023235933604 + "Etot": -447.19703080887393, + "delta_E": 0.05044402531413774 }, { "iteration": 6, "eff iteration": 6, - "Etot": -447.19845848481634, - "delta_E": 0.00668027195616918 + "Etot": -447.1984580137372, + "delta_E": 0.006680274920588496 }, { "iteration": 7, "eff iteration": 7, - "Etot": -447.19877052993525, - "delta_E": 0.0014272038588882202 + "Etot": -447.19877005904846, + "delta_E": 0.0014272048633337333 }, { "iteration": 8, "eff iteration": 8, - "Etot": -447.1988141131823, - "delta_E": 0.0003120451188782618 + "Etot": -447.1988136423231, + "delta_E": 0.00031204531116336975 }, { "iteration": 9, "eff iteration": 9, - "Etot": -447.19883617398403, - "delta_E": 4.3583247205453325e-05 + "Etot": -447.19883570310276, + "delta_E": 4.358327466094235e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -447.1988408867897, - "delta_E": 2.2060801708437452e-05 + "Etot": -447.19884041590547, + "delta_E": 2.2060779860055706e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -447.19884438189393, - "delta_E": 4.712805675936321e-06 + "Etot": -447.1988439110055, + "delta_E": 4.712802485685922e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -447.19884515572744, - "delta_E": 3.4951041953302974e-06 + "Etot": -447.19884468483826, + "delta_E": 3.495100135011682e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -447.1988451762244, - "delta_E": 7.738334299183171e-07 + "Etot": -447.19884470533736, + "delta_E": 7.738326565242833e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -28.32454471634164, - 1.1066953981926395e-15, - -4.245869448524917, - -2.527840907447817e-07, - -3.5884445440218076, - -1.0706645730091022e-07, - -4.378850300393527e-05, - -6.592230288271575e-12, - -4.245869448524917, - 2.527840907447817e-07, - -26.34457613881953, - 6.142074312822992e-16, - -3.282554461987259, - -9.860831929240345e-08, - -4.1017585333968866e-05, - -2.2396752228391575e-12, - -3.5884445440218076, - 1.0706645730091022e-07, - -3.282554461987259, - 9.860831929240345e-08, - -17.220861707469744, - 4.658549295263e-16, - -3.116234439075221e-05, - -1.2134261485060094e-12, - -4.378850300393527e-05, - 6.592230288271575e-12, - -4.1017585333968866e-05, - 2.2396752228391575e-12, - -3.116234439075221e-05, - 1.2134261485060094e-12, - -0.00017242485738402284, - -5.381126329147881e-21 + -28.324544932395376, + 1.2877794411608083e-15, + -4.24586924753815, + -8.295800111927392e-08, + -3.588443068646099, + 1.5794388751112312e-07, + -4.3788526632458184e-05, + -4.419245701350283e-12, + -4.24586924753815, + 8.295800111927392e-08, + -26.34457632926925, + 1.8161931152093983e-15, + -3.282552628853328, + 9.611787699805246e-08, + -4.101759752437509e-05, + -8.206821379127671e-13, + -3.588443068646099, + -1.5794388751112312e-07, + -3.282552628853328, + -9.611787699805246e-08, + -17.22086152822761, + 9.1152234257437e-16, + -3.116234611118725e-05, + -1.6844798074425495e-12, + -4.3788526632458184e-05, + 4.419245701350283e-12, + -4.101759752437509e-05, + 8.206821379127671e-13, + -3.116234611118725e-05, + 1.6844798074425495e-12, + -0.0001724248612200596, + 1.7044699447845094e-20 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -29.044670887229966, - 1.2502097386475324e-15, - -4.101675570287643, - -2.3877325295812736e-07, - -3.4351042330690373, - -9.082861639424324e-08, - -4.525021336795332, - -4.766425942863586e-07, - -4.101675570287643, - 2.3877325295812736e-07, - -27.055298499152293, - -1.6787311624169432e-16, - -3.1334954781882134, - -9.775719728205336e-08, - -4.268862223784425, - -1.2222111653056364e-07, - -3.4351042330690373, - 9.082861639424324e-08, - -3.1334954781882134, - 9.775719728205336e-08, - -18.144988065324405, - 8.941893831300286e-16, - -3.27252416144025, - -5.333191087331898e-08, - -4.525021336795332, - 4.766425942863586e-07, - -4.268862223784425, - 1.2222111653056364e-07, - -3.27252416144025, - 5.333191087331898e-08, - -23.032845959787373, - 8.503568067938279e-16 + -29.044671179853573, + 8.894130082905061e-16, + -4.1016753918263635, + -6.875184260814372e-08, + -3.4351028071472074, + 1.710823451870919e-07, + -4.525023566606883, + -4.306220611874673e-07, + -4.1016753918263635, + 6.875184260814372e-08, + -27.055298706817897, + 1.96481795570686e-15, + -3.13349372954751, + 9.265475906113181e-08, + -4.268863387975804, + -1.7373932287872778e-07, + -3.4351028071472074, + -1.710823451870919e-07, + -3.13349372954751, + -9.265475906113181e-08, + -18.144987809455007, + 1.3430597433221475e-15, + -3.2725244797446456, + -2.0976180020510361e-07, + -4.525023566606883, + 4.306220611874673e-07, + -4.268863387975804, + 1.7373932287872778e-07, + -3.2725244797446456, + 2.0976180020510361e-07, + -23.032846281358264, + 3.553385931212882e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json index ac878f0ac..2fc2a5012 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -7.4851 ] ], - "lambda_ii": -1.742585913357698, + "lambda_ii": -1.7425859133582375, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.47695013126526 + "Etot": -462.4769501312658 }, { "iteration": 2, "eff iteration": 2, - "Etot": -462.4913950293522 + "Etot": -462.49139502945263 }, { "iteration": 3, "eff iteration": 3, - "Etot": -462.49451833316914, - "delta_E": 0.014444898087066931 + "Etot": -462.49451833330846, + "delta_E": 0.01444489818702822 }, { "iteration": 4, "eff iteration": 4, - "Etot": -462.49537659899426, - "delta_E": 0.0031233038168530978 + "Etot": -462.49537659914284, + "delta_E": 0.003123303855619524 }, { "iteration": 5, "eff iteration": 5, - "Etot": -462.49562418355623, - "delta_E": 0.0008582658250834422 + "Etot": -462.4956241837081, + "delta_E": 0.0008582658344608387 }, { "iteration": 6, "eff iteration": 6, - "Etot": -462.4956885918298, - "delta_E": 0.000247584561906177 + "Etot": -462.49568859198325, + "delta_E": 0.0002475845652897765 }, { "iteration": 7, "eff iteration": 7, - "Etot": -462.4957165704905, - "delta_E": 6.440827360113891e-05 + "Etot": -462.49571657064513, + "delta_E": 6.44082750512526e-05 }, { "iteration": 8, "eff iteration": 8, - "Etot": -462.4957314541956, - "delta_E": 2.7978660778760212e-05 + "Etot": -462.4957314543496, + "delta_E": 2.7978661842178375e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -462.4957349007645, - "delta_E": 1.4883705063555863e-05 + "Etot": -462.49573490091905, + "delta_E": 1.4883704676858967e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -462.49573642968505, - "delta_E": 3.44656898194122e-06 + "Etot": -462.4957364298399, + "delta_E": 3.4465693686383867e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -462.4957374684739, - "delta_E": 1.5289205615695621e-06 + "Etot": -462.4957374686282, + "delta_E": 1.5289209482665654e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -20.68959418988643, - 8.796076318895725e-16, - -4.324190598157296, - -2.520524546526501e-07, - -3.806193097864987, - -1.267976777615133e-07, - -3.917190088840738, - -6.095017741340079e-07, - -0.013134874612798336, - -1.298922555167032e-06, - -4.324190598157296, - 2.520524546526501e-07, - -19.157055225077674, - 8.392604759941943e-16, - -3.522785663470799, - -9.586911137045252e-08, - -3.7051687720351727, - -2.407527448401451e-07, - 0.009927474140414056, - 5.304365589128151e-07, - -3.806193097864987, - 1.267976777615133e-07, - -3.522785663470799, - 9.586911137045252e-08, - -10.180698233853532, - 8.776511393866455e-16, - -2.7942192188596886, - -1.357511507117073e-07, - -0.020724623691423787, - 7.329085387330002e-07, - -3.917190088840738, - 6.095017741340079e-07, - -3.7051687720351727, - 2.407527448401451e-07, - -2.7942192188596886, - 1.357511507117073e-07, - -10.466296853708078, - 8.596039104394151e-16, - -0.011032760101117067, - 2.61855789908364e-07, - -0.013134874612798336, - 1.298922555167032e-06, - 0.009927474140414056, - -5.304365589128151e-07, - -0.020724623691423787, - -7.329085387330002e-07, - -0.011032760101117067, - -2.61855789908364e-07, - -1.742585913357698, - 6.551948929964997e-17 + -20.689594036636837, + 1.2666040503222102e-15, + -4.324190428735979, + -1.1169196593029317e-07, + -3.8061917142202955, + 1.1083077661338106e-07, + -3.9171922802896377, + -3.7711548850408293e-07, + -0.013134874689267509, + -1.2992817930288172e-06, + -4.324190428735979, + 1.1169196593029317e-07, + -19.1570551650742, + 2.0088930495319585e-16, + -3.5227838870113186, + 8.714098684122924e-08, + -3.705169938861811, + -6.607312806557651e-08, + 0.009927471658913223, + 5.285856227133119e-07, + -3.8061917142202955, + -1.1083077661338106e-07, + -3.5227838870113186, + -8.714098684122924e-08, + -10.180698102730952, + 1.5798145923941014e-15, + -2.7942193531167105, + -1.4456391372855368e-07, + -0.020724629798294297, + 7.326592426568142e-07, + -3.9171922802896377, + 3.7711548850408293e-07, + -3.705169938861811, + 6.607312806557651e-08, + -2.7942193531167105, + 1.4456391372855368e-07, + -10.466297198095337, + 3.9699331035575133e-16, + -0.011032750769101483, + 2.614177417626603e-07, + -0.013134874689267509, + 1.2992817930288172e-06, + 0.009927471658913223, + -5.285856227133119e-07, + -0.020724629798294297, + -7.326592426568142e-07, + -0.011032750769101483, + -2.614177417626603e-07, + -1.7425859133582375, + 1.24154548728955e-17 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -20.60081921280479, - 9.252407152355214e-16, - -4.335172927037718, - -2.475089917479699e-07, - -3.7923511493010023, - -1.274412923185025e-07, - -3.914325272208611, - -6.092391343642683e-07, - -4.335172927037718, - 2.475089917479699e-07, - -19.147055117848698, - 1.0657304845978896e-15, - -3.534351580248624, - -9.52191055917776e-08, - -3.720161143618623, - -2.4180157662708126e-07, - -3.7923511493010023, - 1.274412923185025e-07, - -3.534351580248624, - 9.52191055917776e-08, - -10.141379743236675, - 1.3606082013396041e-15, - -2.799436220499472, - -1.3534533855802666e-07, - -3.914325272208611, - 6.092391343642683e-07, - -3.720161143618623, - 2.4180157662708126e-07, - -2.799436220499472, - 1.3534533855802666e-07, - -10.436340484460581, - 1.9444125406622664e-15 + -20.60081905760205, + 5.721077851236836e-16, + -4.335172757986358, + -1.1303737110076412e-07, + -3.79234976952273, + 1.0827474118644756e-07, + -3.9143274592293316, + -3.794935657915514e-07, + -4.335172757986358, + 1.1303737110076412e-07, + -19.14705505709067, + 7.414233838254818e-16, + -3.5343498025270734, + 9.002799171259779e-08, + -3.720162312132726, + -6.588391259663452e-08, + -3.79234976952273, + -1.0827474118644756e-07, + -3.5343498025270734, + -9.002799171259779e-08, + -10.141379616955108, + 1.076195552460647e-15, + -2.7994363547857817, + -1.447788951946147e-07, + -3.9143274592293316, + 3.794935657915514e-07, + -3.720162312132726, + 6.588391259663452e-08, + -2.7994363547857817, + 1.447788951946147e-07, + -10.43634082673206, + 2.087294374572996e-15 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json index 2f572ec1b..db9608ed3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05036865637695, - 3.540316980405868e-17, - 13.923345009098904, - -0.5198297676039029, - 8.957108943692337, - -0.7788164529470554, + -2.3602113202705795e-16, + 13.923345009098908, + -0.5198297676039015, + 8.95710894369234, + -0.7788164529470549, 7.524551177668037, - 1.876192044831081, - 6.223310987677914, - -1.0934283617265235, - 13.923345009098904, - 0.5198297676039029, - 162.83942793311715, - 2.950264150338223e-17, - 4.938177842737863, - 0.12271137168313886, - 3.5543784915081593, - 0.20484938239401113, - 2.243586268589198, - -0.3109156594591068, - 8.957108943692337, - 0.7788164529470554, - 4.938177842737863, - -0.12271137168313886, + 1.8761920448310798, + 6.223310987677909, + -1.0934283617265212, + 13.923345009098908, + 0.5198297676039015, + 162.8394279331172, + 1.1801056601352897e-17, + 4.938177842737866, + 0.1227113716831381, + 3.5543784915081655, + 0.20484938239401376, + 2.2435862685891945, + -0.3109156594591096, + 8.95710894369234, + 0.7788164529470549, + 4.938177842737866, + -0.1227113716831381, 156.28579272329154, - 6.962623394798208e-16, - 1.957833430341755, - -0.17866679158446927, - 1.044713383946642, - -1.2088813300689494, + 2.3602113202705795e-16, + 1.9578334303417546, + -0.1786667915844702, + 1.044713383946645, + -1.208881330068949, 7.524551177668037, - -1.876192044831081, - 3.5543784915081593, - -0.20484938239401113, - 1.957833430341755, - 0.17866679158446927, + -1.8761920448310798, + 3.5543784915081655, + -0.20484938239401376, + 1.9578334303417546, + 0.1786667915844702, 157.0607592659531, - 1.6521479241894055e-16, - 2.442725673335328, - -0.053871760692272945, - 6.223310987677914, - 1.0934283617265235, - 2.243586268589198, - 0.3109156594591068, - 1.044713383946642, - 1.2088813300689494, - 2.442725673335328, - 0.053871760692272945, + 1.5341373581758765e-16, + 2.4427256733353286, + -0.05387176069227257, + 6.223310987677909, + 1.0934283617265212, + 2.2435862685891945, + 0.3109156594591096, + 1.044713383946645, + 1.208881330068949, + 2.4427256733353286, + 0.05387176069227257, 157.80868972817345, - 3.894348678446456e-16 + 9.204824149055259e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.58367735378772, - 4.956443772568216e-16, + 9.676866413109377e-16, 14.669741725422963, 0.5481640067740982, 9.414751221004355, - -0.9647991299846711, - 7.0463437384663985, - 0.46709943666862325, + -0.9647991299846714, + 7.046343738466405, + 0.46709943666862436, 14.669741725422963, -0.5481640067740982, - 163.49672998852716, - 3.0682747163517545e-16, + 163.49672998852714, + 3.894348678446456e-16, 4.9112284945685944, - 0.5136460457811174, + 0.5136460457811177, 3.8719687390322983, - -0.14699612247874713, + -0.14699612247874616, 9.414751221004355, - 0.9647991299846711, + 0.9647991299846714, 4.9112284945685944, - -0.5136460457811174, + -0.5136460457811177, 157.97905885385, - -1.4161267921623475e-16, - 2.9354352718531866, - 1.9089739656484974, - 7.0463437384663985, - -0.46709943666862325, + -3.540316980405868e-16, + 2.9354352718531893, + 1.9089739656485005, + 7.046343738466405, + -0.46709943666862436, 3.8719687390322983, - 0.14699612247874713, - 2.9354352718531866, - -1.9089739656484974, - 156.46737659898798, - -3.304295848378811e-16 + 0.14699612247874616, + 2.9354352718531893, + -1.9089739656485005, + 156.46737659898804, + -7.90670792290644e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json index bb295401f..515263705 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -459.47332154808174, - "odd_energy": 1.7950752346911953, + "energy": -459.4733215562451, + "odd_energy": 1.7950752265277803, "homo_energy": -11.916, "lumo_energy": -1.0567, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -459.47332154779684 + "Etot": -459.4733215554435 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.973815248904636 + "Etot": 2.973815248903547 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.78120389579899, - 1.1707326426587012e-15, - -4.676829457982511, - -2.6313885203322077e-07, - -4.162006514845254, - -1.26024345441491e-07, - -4.259247301677927, - -6.585899913798546e-07, + -26.781203696225255, + -1.9711155239222159e-16, + -4.6768293128187555, + -1.3132515281236917e-07, + -4.162005077010553, + 1.0778245912420206e-07, + -4.25924954786857, + -4.2680074866653986e-07, 0.0, 0.0, 0.0, 0.0, - -4.676829457982511, - 2.6313885203322077e-07, - -24.491953752953055, - 1.5193854747059558e-16, - -3.821914497155285, - -1.0416145502574256e-07, - -3.9802718623989977, - -2.2299608585602212e-07, + -4.6768293128187555, + 1.3132515281236917e-07, + -24.491953700642014, + 3.5189884120380566e-16, + -3.821912710712184, + 6.445133310929865e-08, + -3.9802730498523116, + -6.340399156717453e-08, 0.0, 0.0, 0.0, 0.0, - -4.162006514845254, - 1.26024345441491e-07, - -3.821914497155285, - 1.0416145502574256e-07, - -14.815990151369837, - 6.380449520290747e-16, - -3.065068062416264, - -1.3250391062331966e-07, + -4.162005077010553, + -1.0778245912420206e-07, + -3.821912710712184, + -6.445133310929865e-08, + -14.815990178098698, + 6.539612345679127e-16, + -3.065068273595482, + -1.622579377050764e-07, 0.0, 0.0, 0.0, 0.0, - -4.259247301677927, - 6.585899913798546e-07, - -3.9802718623989977, - 2.2299608585602212e-07, - -3.065068062416264, - 1.3250391062331966e-07, - -15.15847661621261, - -3.291351021958829e-16, + -4.25924954786857, + 4.2680074866653986e-07, + -3.9802730498523116, + 6.340399156717453e-08, + -3.065068273595482, + 1.622579377050764e-07, + -15.15847686278331, + 1.1744211537356816e-15, 0.0, 0.0, 0.0, @@ -353,10 +353,10 @@ 0.0, 0.0, 0.0, - -0.012127361297085235, - 2.867006611995281e-17, - -1.6338972991507041, - 1.6719294404157078e-06, + -0.012127361296778718, + 1.8835304573082168e-19, + -1.6338972991507497, + 1.6719320258800597e-06, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507041, - -1.6719294404157078e-06, - 1.4990349857495144, - 1.1600906730661808e-16 + -1.6338972991507497, + -1.6719320258800597e-06, + 1.4990349857485692, + 2.2077137797653037e-16 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -26.781203895798985, - 1.026480567350755e-15, - -4.6768294579825085, - -2.6313885167271555e-07, - -4.162006514845252, - -1.260243460216828e-07, - -4.25924730167793, - -6.585899912548556e-07, + -26.78120369622526, + 1.8808869196103374e-16, + -4.6768293128187555, + -1.3132515214728134e-07, + -4.162005077010553, + 1.077824594500827e-07, + -4.25924954786857, + -4.268007484672195e-07, 0.0, 0.0, 0.0, 0.0, - -4.6768294579825085, - 2.6313885167271555e-07, - -24.491953752953062, - -4.2644275247773014e-16, - -3.821914497155285, - -1.0416145491176574e-07, - -3.9802718623989977, - -2.229960855899958e-07, + -4.6768293128187555, + 1.3132515214728134e-07, + -24.491953700642014, + 2.140103803497952e-17, + -3.821912710712184, + 6.445133281223638e-08, + -3.9802730498523116, + -6.340399126026699e-08, 0.0, 0.0, 0.0, 0.0, - -4.162006514845252, - 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1.671932025897279e-06, 0.0, 0.0, 0.0, @@ -448,10 +448,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507728, - -1.67192944036505e-06, - 1.4990349857495393, - 5.708877726121586e-17 + -1.6338972991507532, + -1.671932025897279e-06, + 1.4990349857486174, + 1.5203944284911954e-16 ] ] } @@ -465,50 +465,50 @@ ], "complex128", [ - -21.117695034446665, - 1.1428854225239924e-15, - -4.359599859963915, - -2.659077133144198e-07, - -3.843635723697944, - -1.3599468224387908e-07, - -3.940230934721572, - -6.243424098863657e-07, + -21.11769488699432, + -2.4991261932428953e-16, + -4.359599682838153, + -1.044636511826949e-07, + -3.843634306006494, + 1.1293005297735808e-07, + -3.940233178886849, + -3.7822009960128264e-07, 0.0, 0.0, 0.0, 0.0, - -4.359599859963915, - 2.659077133144198e-07, - -19.28709940393377, - 4.186996989971188e-17, - -3.504832586235025, - -9.137999423409252e-08, - -3.6666321715501327, - -2.406930151976061e-07, + -4.359599682838153, + 1.044636511826949e-07, + -19.287099342941726, + 3.025039513247065e-16, + -3.5048307966860417, + 8.966748795436469e-08, + -3.6666333439897447, + -6.591926549252637e-08, 0.0, 0.0, 0.0, 0.0, - -3.843635723697944, - 1.3599468224387908e-07, - -3.504832586235025, - 9.137999423409252e-08, - -10.351728057442942, - 5.535521346290458e-16, - -2.757102463051649, - -1.3743294856164222e-07, + -3.843634306006494, + -1.1293005297735808e-07, + -3.5048307966860417, + -8.966748795436469e-08, + -10.351727881901814, + 5.821389409597825e-16, + -2.757102596560418, + -1.4464211801796433e-07, 0.0, 0.0, 0.0, 0.0, - -3.940230934721572, - 6.243424098863657e-07, - -3.6666321715501327, - 2.406930151976061e-07, - -2.757102463051649, - 1.3743294856164222e-07, - -10.612394554732946, - -3.292997366682463e-16, + -3.940233178886849, + 3.7822009960128264e-07, + -3.6666333439897447, + 6.591926549252637e-08, + -2.757102596560418, + 1.4464211801796433e-07, + -10.61239493871847, + 1.1524083200009703e-15, 0.0, 0.0, 0.0, @@ -521,10 +521,10 @@ 0.0, 0.0, 0.0, - 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-3.5048325862350223, - -9.137999401737206e-08, - -3.6666321715501327, - -2.4069301484583947e-07, + -4.359599682838153, + 1.0446365045097245e-07, + -19.287099342941726, + -1.1457974612250102e-16, + -3.5048307966860417, + 8.966748784009905e-08, + -3.6666333439897447, + -6.591926521852197e-08, 0.0, 0.0, 0.0, 0.0, - -3.843635723697941, - 1.359946827452439e-07, - -3.5048325862350223, - 9.137999401737206e-08, - -10.351728057442937, - 8.925814045352727e-17, - -2.757102463051652, - -1.374329486114452e-07, + -3.843634306006494, + -1.1293005327677715e-07, + -3.5048307966860417, + -8.966748784009905e-08, + -10.35172788190181, + 9.988971776578809e-16, + -2.757102596560418, + -1.4464211813878676e-07, 0.0, 0.0, 0.0, 0.0, - -3.9402309347215745, - 6.243424097155669e-07, - -3.6666321715501327, - 2.4069301484583947e-07, - -2.757102463051652, - 1.374329486114452e-07, - -10.612394554732939, - 7.747358275065914e-17, + -3.940233178886849, + 3.782200995174229e-07, + -3.6666333439897447, + 6.591926521852197e-08, + -2.757102596560418, + 1.4464211813878676e-07, + -10.612394938718472, + 1.5461775475159776e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.012127361297247135, - 4.454204022541108e-17, - -1.6338972991507728, - 1.67192944036505e-06, + -0.012127361296990049, + 2.0632761650027736e-17, + -1.6338972991507532, + 1.671932025897279e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507728, - -1.67192944036505e-06, - 1.4990349857495393, - 5.708877726121586e-17 + -1.6338972991507532, + -1.671932025897279e-06, + 1.4990349857486174, + 1.5203944284911954e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json index e39bb8e95..abc6595ef 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -6.6099 ] ], - "lambda_ii": 0.9781106492272724, + "lambda_ii": 0.9781106484237011, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -460.4604419130289 + "Etot": -460.4604419130292 }, { "iteration": 2, "eff iteration": 2, - "Etot": -460.5646431870423 + "Etot": -460.56464318650984 }, { "iteration": 3, "eff iteration": 3, - "Etot": -460.5827564882392, - "delta_E": 0.10420127401344681 + "Etot": -460.5827564875021, + "delta_E": 0.10420127348077036 }, { "iteration": 4, "eff iteration": 4, - "Etot": -460.58729391129117, - "delta_E": 0.018113301196783435 + "Etot": -460.58729391047785, + "delta_E": 0.018113300992123896 }, { "iteration": 5, "eff iteration": 5, - "Etot": -460.58863242781814, - "delta_E": 0.004537423052087247 + "Etot": -460.58863242696316, + "delta_E": 0.004537422975907889 }, { "iteration": 6, "eff iteration": 6, - "Etot": -460.5890175671977, - "delta_E": 0.001338516526946932 + "Etot": -460.5890175663245, + "delta_E": 0.0013385164852803167 }, { "iteration": 7, "eff iteration": 7, - "Etot": -460.58910605860086, - "delta_E": 0.00038513937955348657 + "Etot": -460.5891060577282, + "delta_E": 0.0003851393611853671 }, { "iteration": 8, "eff iteration": 8, - "Etot": -460.5891616719162, - "delta_E": 8.849140300069418e-05 + "Etot": -460.5891616710465, + "delta_E": 8.849140367741408e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -460.5891816564278, - "delta_E": 5.5613315499417754e-05 + "Etot": -460.5891816555614, + "delta_E": 5.561331849632174e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -460.5891889209813, - "delta_E": 1.9984511607891702e-05 + "Etot": -460.5891889201149, + "delta_E": 1.99845147981421e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -460.5891926983497, - "delta_E": 7.2645533003035015e-06 + "Etot": -460.58919269748355, + "delta_E": 7.26455339697793e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -460.5891936158928, - "delta_E": 3.7773684666498583e-06 + "Etot": -460.58919361502745, + "delta_E": 3.7773686599984417e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -20.180873486527304, - 5.112995360285081e-16, - -4.317139189156941, - -3.0727836097617097e-07, - -3.933043484769939, - -1.3790781024922183e-07, - -3.9924308854564488, - -6.232521634203145e-07, - -0.007055700549277785, - -2.353103359874315e-06, - -4.317139189156941, - 3.0727836097617097e-07, - -17.500124139535444, - 2.78090982255429e-16, - -3.453843284672758, - -7.25641204326397e-08, - -3.5298131519420743, - -2.1882626155152462e-07, - 0.010893714901374873, - 2.2722787601599506e-06, - -3.933043484769939, - 1.3790781024922183e-07, - -3.453843284672758, - 7.25641204326397e-08, - -9.422708301780132, - 1.934737005865575e-15, - -2.8322921084264285, - -1.546549593850213e-07, - -0.028814243917080602, - 1.1371272496739593e-06, - -3.9924308854564488, - 6.232521634203145e-07, - -3.5298131519420743, - 2.1882626155152462e-07, - -2.8322921084264285, - 1.546549593850213e-07, - -9.58428594895362, - 5.531493184117418e-16, - -0.04280898398770941, - -1.9159591511978416e-06, - -0.007055700549277785, - 2.353103359874315e-06, - 0.010893714901374873, - -2.2722787601599506e-06, - -0.028814243917080602, - -1.1371272496739593e-06, - -0.04280898398770941, - 1.9159591511978416e-06, - 0.9781106492272724, - -4.360282973751826e-17 + -20.180873338203114, + 1.6259879415120576e-15, + -4.31713899567526, + -8.622386630508902e-08, + -3.933042083479383, + 1.1103532213998002e-07, + -3.9924331025068582, + -3.68419114783587e-07, + -0.007055693373242852, + -2.354598652614215e-06, + -4.31713899567526, + 8.622386630508902e-08, + -17.50012410659389, + 1.276545840876305e-15, + -3.453841626898859, + 6.774490076199178e-08, + -3.5298142280685685, + -7.81022398178069e-08, + 0.010893715332284924, + 2.269403763895332e-06, + -3.933042083479383, + -1.1103532213998002e-07, + -3.453841626898859, + -6.774490076199178e-08, + -9.422708201856635, + 6.061191557951588e-16, + -2.8322922288442443, + -1.5595150542212599e-07, + -0.028814268516500218, + 1.1364943452641707e-06, + -3.9924331025068582, + 3.68419114783587e-07, + -3.5298142280685685, + 7.81022398178069e-08, + -2.8322922288442443, + 1.5595150542212599e-07, + -9.584286234556595, + 6.990776412900299e-16, + -0.042808968350953304, + -1.916331872910537e-06, + -0.007055693373242852, + 2.354598652614215e-06, + 0.010893715332284924, + -2.269403763895332e-06, + -0.028814268516500218, + -1.1364943452641707e-06, + -0.042808968350953304, + 1.916331872910537e-06, + 0.9781106484237011, + 1.4763421444495244e-16 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -20.13461994012809, - 1.840174812807309e-15, - -4.348391301753514, - -3.135256575711697e-07, - -3.9343313636495605, - -1.4414605403308803e-07, - -3.9994363670975135, - -6.355782330655978e-07, - -4.348391301753514, - 3.135256575711697e-07, - -17.23640946093868, - -4.700035612314709e-16, - -3.4608033463204873, - -6.094000907948473e-08, - -3.498803979042486, - -2.1611384189149805e-07, - -3.9343313636495605, - 1.4414605403308803e-07, - -3.4608033463204873, - 6.094000907948473e-08, - -9.366194250723305, - 1.1263335216091826e-15, - -2.8327190555034405, - -1.4453893321771088e-07, - -3.9994363670975135, - 6.355782330655978e-07, - -3.498803979042486, - 2.1611384189149805e-07, - -2.8327190555034405, - 1.4453893321771088e-07, - -9.5220502577983, - 5.80040519665047e-16 + -20.134619792726134, + 8.475140780971201e-16, + -4.348391101989842, + -7.86044871476896e-08, + -3.934329956117429, + 1.0594354537821313e-07, + -3.9994385918778304, + -3.7726807415150676e-07, + -4.348391101989842, + 7.86044871476896e-08, + -17.236409437213187, + 2.5690119989811524e-16, + -3.4608017179015613, + 7.251397336188395e-08, + -3.498805026088267, + -8.174771618277382e-08, + -3.934329956117429, + -1.0594354537821313e-07, + -3.4608017179015613, + -7.251397336188395e-08, + -9.366194147028683, + 1.5312886984290313e-15, + -2.832719181007333, + -1.4458537319282236e-07, + -3.9994385918778304, + 3.7726807415150676e-07, + -3.498805026088267, + 8.174771618277382e-08, + -2.832719181007333, + 1.4458537319282236e-07, + -9.522050536892431, + -8.329456407699704e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json index 658151dc6..7cdf08783 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 184.05036865637695, - 3.540316980405868e-17, - 13.923345009098904, - -0.5198297676039029, - 8.957108943692337, - -0.7788164529470554, + -2.3602113202705795e-16, + 13.923345009098908, + -0.5198297676039015, + 8.95710894369234, + -0.7788164529470549, 7.524551177668037, - 1.876192044831081, - 6.223310987677914, - -1.0934283617265235, - 13.923345009098904, - 0.5198297676039029, - 162.83942793311715, - 2.950264150338223e-17, - 4.938177842737863, - 0.12271137168313886, - 3.5543784915081593, - 0.20484938239401113, - 2.243586268589198, - -0.3109156594591068, - 8.957108943692337, - 0.7788164529470554, - 4.938177842737863, - -0.12271137168313886, + 1.8761920448310798, + 6.223310987677909, + -1.0934283617265212, + 13.923345009098908, + 0.5198297676039015, + 162.8394279331172, + 1.1801056601352897e-17, + 4.938177842737866, + 0.1227113716831381, + 3.5543784915081655, + 0.20484938239401376, + 2.2435862685891945, + -0.3109156594591096, + 8.95710894369234, + 0.7788164529470549, + 4.938177842737866, + -0.1227113716831381, 156.28579272329154, - 6.962623394798208e-16, - 1.957833430341755, - -0.17866679158446927, - 1.044713383946642, - -1.2088813300689494, + 2.3602113202705795e-16, + 1.9578334303417546, + -0.1786667915844702, + 1.044713383946645, + -1.208881330068949, 7.524551177668037, - -1.876192044831081, - 3.5543784915081593, - -0.20484938239401113, - 1.957833430341755, - 0.17866679158446927, + -1.8761920448310798, + 3.5543784915081655, + -0.20484938239401376, + 1.9578334303417546, + 0.1786667915844702, 157.0607592659531, - 1.6521479241894055e-16, - 2.442725673335328, - -0.053871760692272945, - 6.223310987677914, - 1.0934283617265235, - 2.243586268589198, - 0.3109156594591068, - 1.044713383946642, - 1.2088813300689494, - 2.442725673335328, - 0.053871760692272945, + 1.5341373581758765e-16, + 2.4427256733353286, + -0.05387176069227257, + 6.223310987677909, + 1.0934283617265212, + 2.2435862685891945, + 0.3109156594591096, + 1.044713383946645, + 1.208881330068949, + 2.4427256733353286, + 0.05387176069227257, 157.80868972817345, - 3.894348678446456e-16 + 9.204824149055259e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.58367735378772, - 4.956443772568216e-16, + 9.676866413109377e-16, 14.669741725422963, 0.5481640067740982, 9.414751221004355, - -0.9647991299846711, - 7.0463437384663985, - 0.46709943666862325, + -0.9647991299846714, + 7.046343738466405, + 0.46709943666862436, 14.669741725422963, -0.5481640067740982, - 163.49672998852716, - 3.0682747163517545e-16, + 163.49672998852714, + 3.894348678446456e-16, 4.9112284945685944, - 0.5136460457811174, + 0.5136460457811177, 3.8719687390322983, - -0.14699612247874713, + -0.14699612247874616, 9.414751221004355, - 0.9647991299846711, + 0.9647991299846714, 4.9112284945685944, - -0.5136460457811174, + -0.5136460457811177, 157.97905885385, - -1.4161267921623475e-16, - 2.9354352718531866, - 1.9089739656484974, - 7.0463437384663985, - -0.46709943666862325, + -3.540316980405868e-16, + 2.9354352718531893, + 1.9089739656485005, + 7.046343738466405, + -0.46709943666862436, 3.8719687390322983, - 0.14699612247874713, - 2.9354352718531866, - -1.9089739656484974, - 156.46737659898798, - -3.304295848378811e-16 + 0.14699612247874616, + 2.9354352718531893, + -1.9089739656485005, + 156.46737659898804, + -7.90670792290644e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json index dda70944c..6975bff1e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -459.47332154808174, - "odd_energy": 1.7950752346911953, + "energy": -459.4733215562451, + "odd_energy": 1.7950752265277803, "homo_energy": -11.916, "lumo_energy": -1.0567, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -459.47332154779684 + "Etot": -459.4733215554435 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.973815248904636 + "Etot": 2.973815248903547 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -26.78120389579899, - 1.1707326426587012e-15, - -4.676829457982511, - -2.6313885203322077e-07, - -4.162006514845254, - -1.26024345441491e-07, - -4.259247301677927, - -6.585899913798546e-07, + -26.781203696225255, + -1.9711155239222159e-16, + -4.6768293128187555, + -1.3132515281236917e-07, + -4.162005077010553, + 1.0778245912420206e-07, + -4.25924954786857, + -4.2680074866653986e-07, 0.0, 0.0, 0.0, 0.0, - -4.676829457982511, - 2.6313885203322077e-07, - -24.491953752953055, - 1.5193854747059558e-16, - -3.821914497155285, - -1.0416145502574256e-07, - -3.9802718623989977, - -2.2299608585602212e-07, + -4.6768293128187555, + 1.3132515281236917e-07, + -24.491953700642014, + 3.5189884120380566e-16, + -3.821912710712184, + 6.445133310929865e-08, + -3.9802730498523116, + -6.340399156717453e-08, 0.0, 0.0, 0.0, 0.0, - -4.162006514845254, - 1.26024345441491e-07, - -3.821914497155285, - 1.0416145502574256e-07, - -14.815990151369837, - 6.380449520290747e-16, - -3.065068062416264, - -1.3250391062331966e-07, + -4.162005077010553, + -1.0778245912420206e-07, + -3.821912710712184, + -6.445133310929865e-08, + 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -461.2683967830369 + "Etot": -461.2683967830366 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.795897362576823 + "Etot": 5.795897362576551 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -27.366640067877483, - 1.168862257299231e-15, - -4.359599859963923, - -2.6590771329002423e-07, - -3.843635723697944, - -1.3599468211489505e-07, - -3.940230934721577, - -6.243424090244742e-07, + -27.366635575278035, + -3.3671613221671505e-16, + -4.35959968283815, + -1.0446365115534292e-07, + -3.8436343060064915, + 1.1293005335318825e-07, + -3.940233178886846, + -3.782200997512522e-07, 0.0, 0.0, 0.0, 0.0, - -4.359599859963923, - 2.6590771329002423e-07, - -25.25146771371492, - 8.706695505868195e-17, - -3.504832586235025, - -9.137999413192863e-08, - -3.666632171550138, - -2.406930161833579e-07, + -4.35959968283815, + 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-6.243424097155669e-07, + -21.11769488699433, + 1.6673162191490515e-16, + -4.359599682838153, + -1.0446365045097245e-07, + -3.843634306006494, + 1.1293005327677715e-07, + -3.940233178886849, + -3.782200995174229e-07, 0.0, 0.0, 0.0, 0.0, - -4.359599859963915, - 2.659077129113349e-07, - -19.28709940393377, - -4.1283931782851584e-16, - -3.5048325862350223, - -9.137999401737206e-08, - -3.6666321715501327, - -2.4069301484583947e-07, + -4.359599682838153, + 1.0446365045097245e-07, + -19.287099342941726, + -1.1457974612250102e-16, + -3.5048307966860417, + 8.966748784009905e-08, + -3.6666333439897447, + -6.591926521852197e-08, 0.0, 0.0, 0.0, 0.0, - -3.843635723697941, - 1.359946827452439e-07, - -3.5048325862350223, - 9.137999401737206e-08, - -10.351728057442937, - 8.925814045352727e-17, - -2.757102463051652, - -1.374329486114452e-07, + -3.843634306006494, + -1.1293005327677715e-07, + -3.5048307966860417, + -8.966748784009905e-08, + -10.35172788190181, + 9.988971776578809e-16, + -2.757102596560418, + -1.4464211813878676e-07, 0.0, 0.0, 0.0, 0.0, - -3.9402309347215745, - 6.243424097155669e-07, - -3.6666321715501327, - 2.4069301484583947e-07, - -2.757102463051652, - 1.374329486114452e-07, - -10.612394554732939, - 7.747358275065914e-17, + -3.940233178886849, + 3.782200995174229e-07, + -3.6666333439897447, + 6.591926521852197e-08, + -2.757102596560418, + 1.4464211813878676e-07, + -10.612394938718472, + 1.5461775475159776e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.012127361297247135, - 4.454204022541108e-17, - -1.6338972991507728, - 1.67192944036505e-06, + -0.012127361296990049, + 2.0632761650027736e-17, + -1.6338972991507532, + 1.671932025897279e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.6338972991507728, - -1.67192944036505e-06, - 1.4990349857495393, - 5.708877726121586e-17 + -1.6338972991507532, + -1.671932025897279e-06, + 1.4990349857486174, + 1.5203944284911954e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5830443276849316, - 0.5973050278507956, - 0.5593443332548362, - 0.5585265475819623, - 0.3829454947255014, - 0.44708068000315226 + 0.5830439250785282, + 0.5973050257804516, + 0.5593437258414149, + 0.5585265641448023, + 0.38294549472534056, + 0.4470806800035439 ], [ - 0.5830443276849316, - 0.5973050278507956, - 0.5593443332548362, - 0.5585265475819623, - 0.3829454947255014, - 0.44708068000315226 + 0.5830439250785282, + 0.5973050257804516, + 0.5593437258414149, + 0.5585265641448023, + 0.38294549472534056, + 0.4470806800035439 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json index f3b060a3d..63d407bd0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.87972799817888, - 2.8322535843246945e-16, - 13.747747503124073, - -0.5172395540200145, + 1.1211003771285252e-16, + 13.747747503124078, + -0.5172395540200134, 8.834720072437621, - -0.7841251290621338, + -0.7841251290621352, 7.429740918427324, - 1.879293625688904, - 13.747747503124073, - 0.5172395540200145, - 162.94014918284537, - -1.8586664147130814e-16, - 4.883731110633406, - 0.12497453828558161, - 3.515909350253439, - 0.20437353560799953, + 1.8792936256889046, + 13.747747503124078, + 0.5172395540200134, + 162.9401491828454, + -8.260739620947026e-17, + 4.883731110633409, + 0.12497453828558024, + 3.515909350253442, + 0.20437353560799856, 8.834720072437621, - 0.7841251290621338, - 4.883731110633406, - -0.12497453828558161, + 0.7841251290621352, + 4.883731110633409, + -0.12497453828558024, 156.44748794204475, - 3.304295848378811e-16, - 1.9286306767279624, - -0.18729597960943564, + -1.9176716977198456e-16, + 1.9286306767279617, + -0.18729597960943867, 7.429740918427324, - -1.879293625688904, - 3.515909350253439, - -0.20437353560799953, - 1.9286306767279624, - 0.18729597960943564, + -1.8792936256889046, + 3.515909350253442, + -0.20437353560799856, + 1.9286306767279617, + 0.18729597960943867, 157.22161755850868, - 2.7142430183111665e-16 + -9.440845281082317e-17 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.85441829730476, - 1.1801056601352897e-16, - 12.965677154229454, - 1.0936933266820128, + 2.8322535843246945e-16, + 12.965677154229448, + 1.0936933266820137, 9.392537243210958, 0.27849104402246216, - 7.3661114968677674, - 0.9225709866768373, - 12.965677154229454, - -1.0936933266820128, + 7.366111496867774, + 0.9225709866768377, + 12.965677154229448, + -1.0936933266820137, 163.81524648870607, - 5.9005283006764484e-18, - 5.4822065111186635, - 0.7516866899439126, - 3.744756826359655, - -1.4995798266814617, + -1.8881690562164635e-16, + 5.482206511118666, + 0.7516866899439147, + 3.7447568263596573, + -1.4995798266814622, 9.392537243210958, -0.27849104402246216, - 5.4822065111186635, - -0.7516866899439126, - 159.64485462123224, - 3.304295848378811e-16, - 2.463491785332088, - -0.06431051032672506, - 7.3661114968677674, - -0.9225709866768373, - 3.744756826359655, - 1.4995798266814617, - 2.463491785332088, - 0.06431051032672506, + 5.482206511118666, + -0.7516866899439147, + 159.6448546212322, + -8.260739620947026e-17, + 2.4634917853320855, + -0.0643105103267234, + 7.366111496867774, + -0.9225709866768377, + 3.7447568263596573, + 1.4995798266814622, + 2.4634917853320855, + 0.0643105103267234, 156.5485913030116, - 4.720422640541159e-17 + 2.1241901882435215e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json index 0221287f6..faffa9d8c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -461.26839700333556 + "Etot": -461.26839700333585 }, { "iteration": 3, "eff iteration": 3, "Etot": -461.2683970469274, - "delta_E": 2.2029887698327886e-07 + "delta_E": 2.202990703317914e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -461.26839706570786, - "delta_E": 4.359177532491594e-08 + "Etot": -461.2683970657077, + "delta_E": 4.35916786506624e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -461.2683970691311, - "delta_E": 1.8780424279341652e-08 + "Etot": -461.26839706913137, + "delta_E": 1.878023093083023e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -461.2683970698321, - "delta_E": 3.4232353935681145e-09 + "Etot": -461.26839706983014, + "delta_E": 3.4235254163349752e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 2.9725356992448693 + "Etot": 2.97253572502439 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -21.118525810688386, - 1.290587416379671e-15, - -4.359603749515599, - -2.659061391936798e-07, - -3.8436560188751963, - -1.3596816424399758e-07, - -3.940255038218825, - -6.243645685424924e-07, + -21.118525618569603, + 6.005929814237454e-16, + -4.359603574258041, + -1.0445933639884402e-07, + -3.8436546001697387, + 1.1294981765558612e-07, + -3.940257281076832, + -3.7824964755763946e-07, 0.0, 0.0, 0.0, 0.0, - -4.359603749515599, - 2.659061391936798e-07, - -19.287879818429502, - 7.551555093201591e-16, - -3.50485950690178, - -9.137161207813294e-08, - -3.6666629712300334, - -2.406853687152565e-07, + -4.359603574258041, + 1.0445933639884402e-07, + -19.287879718582836, + -2.2141072998795387e-17, + -3.504857716042326, + 8.966693857558025e-08, + -3.666664142148905, + -6.59212270152677e-08, 0.0, 0.0, 0.0, 0.0, - -3.8436560188751963, - 1.3596816424399758e-07, - -3.50485950690178, - 9.137161207813294e-08, - -10.352698933081118, - 5.28716768154878e-16, - -2.757158672487492, - -1.374294998813921e-07, + -3.8436546001697387, + -1.1294981765558612e-07, + -3.504857716042326, + -8.966693857558025e-08, + -10.352698708826713, + 5.748113592294533e-16, + -2.7571587986222075, + -1.4463903558058227e-07, 0.0, 0.0, 0.0, 0.0, - -3.940255038218825, - 6.243645685424924e-07, - -3.6666629712300334, - 2.406853687152565e-07, - -2.757158672487492, - 1.374294998813921e-07, - -10.613374085436824, - 1.2356149435985196e-15, + -3.940257281076832, + 3.7824964755763946e-07, + -3.666664142148905, + 6.59212270152677e-08, + -2.7571587986222075, + 1.4463903558058227e-07, + -10.613374417397504, + 1.1262989256924418e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.012486835175994688, - 4.1637209944911224e-17, - -1.6338920029718935, - 1.670735968585428e-06, + -0.012486842258701367, + -1.710447333449263e-17, + -1.6338920043670293, + 1.6707383194231937e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.6338920029718935, - -1.670735968585428e-06, - 1.4987546847983433, - -2.6397922453449743e-17 + -1.6338920043670293, + -1.6707383194231937e-06, + 1.4987547047707608, + -1.902200097634576e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -21.118525810688396, - 1.4843612787478234e-15, - -4.359603749515595, - -2.659061382689164e-07, - -3.8436560188751963, - -1.3596816535663992e-07, - -3.940255038218822, - -6.243645687457251e-07, + -21.118525618569592, + 1.2144010346971222e-15, + -4.359603574258038, + -1.0445933650760281e-07, + -3.8436546001697356, + 1.1294981841124997e-07, + -3.940257281076832, + -3.7824964865550073e-07, 0.0, 0.0, 0.0, 0.0, - -4.359603749515595, - 2.659061382689164e-07, - -19.287879818429502, - 3.767713555218844e-16, - -3.5048595069017776, - -9.13716122127889e-08, - -3.6666629712300334, - -2.4068536777976847e-07, + -4.359603574258038, + 1.0445933650760281e-07, + -19.287879718582836, + 7.826065716010133e-16, + -3.504857716042323, + 8.966693801902033e-08, + -3.666664142148905, + -6.592122748608767e-08, 0.0, 0.0, 0.0, 0.0, - -3.8436560188751963, - 1.3596816535663992e-07, - -3.5048595069017776, - 9.13716122127889e-08, - -10.352698933081113, - 7.71032286225705e-16, - -2.7571586724874946, - -1.374294992579436e-07, + -3.8436546001697356, + -1.1294981841124997e-07, + -3.504857716042323, + -8.966693801902033e-08, + -10.352698708826711, + 7.568395420972043e-16, + -2.7571587986222044, + -1.4463903548316397e-07, 0.0, 0.0, 0.0, 0.0, - -3.940255038218822, - 6.243645687457251e-07, - -3.6666629712300334, - 2.4068536777976847e-07, - -2.7571586724874946, - 1.374294992579436e-07, - -10.61337408543682, - 1.4898598742988162e-15, + -3.940257281076832, + 3.7824964865550073e-07, + -3.666664142148905, + 6.592122748608767e-08, + -2.7571587986222044, + 1.4463903548316397e-07, + -10.613374417397505, + 1.316044541479821e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.012486835175922476, - 1.159170516217534e-16, - -1.6338920029718136, - 1.670735968638294e-06, + -0.012486842258777603, + -2.6196919501922946e-17, + -1.6338920043670468, + 1.6707383194107425e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.6338920029718136, - -1.670735968638294e-06, - 1.4987546847983764, - 1.1829908290408555e-16 + -1.6338920043670468, + -1.6707383194107425e-06, + 1.4987547047710068, + -1.1515537873522313e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-pw2wan.json index 9f8822322..9dd164749 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-w2kcp.json index 931888528..2742bd9c2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json index d654bbba4..9b341c5f9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann.json @@ -144,7 +144,7 @@ 3.287867 ], [ - 3.266271, + 3.266272, 3.066237, -3.367217 ] @@ -152,8 +152,8 @@ "spreads": [ 0.33179808, 0.37480723, - 0.49753493, - 0.49113235 + 0.49753491, + 0.49113237 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann_preproc.json index ada9471f7..d08c7b0d8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-pw2wan.json index 68411e485..2cee651fe 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-w2kcp.json index de7b3f450..0fca0dd2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann.json index 8a32016fc..be9b69565 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann_preproc.json index 739fed58c..7ee3cecbf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json index e128c4029..760b9e9c4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json index fbfb66436..aadaa2867 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json index 4d16ddf68..4c63d0b15 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_5-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.5264495205371006, - 0.027662408073681286, - 0.003015330846505517, - 0.004776230881712398, - 0.0015705358078237346, - 7.408367627177116e-05, - 0.00020865452978066583, - 0.3487160783950433, - 0.0038519974447858707, - -0.00023223102476638424, - 0.0006638011351526882, - -0.0008107590716487601, - -0.00021471372762379228, - 0.0003601679201935144, - 0.2526333728334231, - 0.006097667727403652, - 0.0012647127759214997, - -0.000890867965313888, - -0.0008043717109181363, - -0.0001372320201767377, - 0.00016337225296567505, - 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\ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json index 0b0c3713e..105258e75 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.47473846997144, + "energy": -451.4747378087348, "odd_energy": 0.0, "homo_energy": 1.8228, "lumo_energy": null, @@ -126,18 +126,18 @@ "eigenvalues": [ [ NaN, - -17.369, - -14.2576, + -17.3689, + -14.2575, 1.8228 ], [ - -32.3514, - -18.4307, - -17.6144, - -14.4724 + -32.3513, + -18.4306, + -17.6143, + -14.4723 ] ], - "lambda_ii": -16.26716010410877, + "lambda_ii": -16.26715954940558, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.94875943290987 + "Etot": -447.948759082671 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.9527120875628 + "Etot": -450.9527117939991 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.3724192099872, - "delta_E": 3.0039526546529847 + "Etot": -451.37241892404563, + "delta_E": 3.0039527113280386 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.45041996434213, - "delta_E": 0.419707122424359 + "Etot": -451.45041967982564, + "delta_E": 0.4197071300464309 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.466315102414, - "delta_E": 0.07800075435474065 + "Etot": -451.4663148185612, + "delta_E": 0.07800075578001034 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.4718154662812, - "delta_E": 0.01589513807209082 + "Etot": -451.4718151828893, + "delta_E": 0.01589513873566273 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.4738461740432, - "delta_E": 0.0055003638670835095 + "Etot": -451.4738458909428, + "delta_E": 0.00550036432802612 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.4744378878202, - "delta_E": 0.0020307077619832466 + "Etot": -451.47443760480166, + "delta_E": 0.0020307080534561076 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.47464004112646, - "delta_E": 0.0005917137769200673 + "Etot": -451.4746397581276, + "delta_E": 0.0005917138590931676 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.4746898976395, - "delta_E": 0.0002021533062571495 + "Etot": -451.47468961465097, + "delta_E": 0.00020215332568867628 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.4747177526548, - "delta_E": 4.985651312884978e-05 + "Etot": -451.47471746965095, + "delta_E": 4.985652337632224e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.4747333316257, - "delta_E": 2.7855015275817697e-05 + "Etot": -451.47473304859625, + "delta_E": 2.7855000097958124e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.47473762619325, - "delta_E": 1.557897084251331e-05 + "Etot": -451.47473734315616, + "delta_E": 1.5578945320509844e-05 }, { "iteration": 14, - "eff iteration": 17, - "Etot": -451.47473829396495, - "delta_E": 4.294567613891368e-06 + "eff iteration": 19, + "Etot": -451.47473752422314, + "delta_E": 4.294559879950759e-06 }, { "iteration": 15, - "eff iteration": 23, - "Etot": -451.4747383864047, - "delta_E": 6.677718139909075e-07 + "eff iteration": 25, + "Etot": -451.4747376776733, + "delta_E": 1.810669172409409e-07 } ], "empty": [] @@ -331,38 +331,38 @@ ], "complex128", [ - -0.00016267160104108772, - 4.511440909438408e-21, - -3.8100264629050598, - -6.750002594626599e-07, - 4.095938792952307, - 2.8863987426819482e-06, - -4.34672579552407, - -1.2193082539905376e-06, - -3.8100264629050598, - 6.750002594626599e-07, - -20.24188133274673, - -1.238038402196897e-16, - 3.5439883366425535, - 1.8465723175477553e-06, - -3.304334453924481, - -3.7979259146286985e-07, - 4.095938792952307, - -2.8863987426819482e-06, - 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3.160850929627851e-07, + 3.5458902328739104, + 1.343603581473111e-06, + -16.392260759537404, + 4.2760883970133556e-16 ] ] }, @@ -374,38 +374,38 @@ ], "complex128", [ - -22.22294377954751, - 5.118331954885023e-17, - -3.9971184862379583, - -6.094464172196823e-07, - 4.260097707989642, - 2.8647096824846227e-06, - -4.45081877636003, - -1.2708154860857193e-06, - -3.9971184862379583, - 6.094464172196823e-07, - -20.990753456620908, - 2.0041001532852217e-16, - 3.3806559849698776, - 1.7559389353817312e-06, - -3.0955740489432224, - -3.7063402648603033e-07, - 4.260097707989642, - -2.8647096824846227e-06, - 3.3806559849698776, - -1.7559389353817312e-06, - -22.397673307840385, - 8.12733775473956e-16, - 3.329994485489404, - -1.2225394607518365e-06, - -4.45081877636003, - 1.2708154860857193e-06, - -3.0955740489432224, - 3.7063402648603033e-07, - 3.329994485489404, - 1.2225394607518365e-06, - -17.257409164601082, - -1.1347441333524642e-15 + -22.222907462773094, + 5.047179160917456e-16, + -3.9971189005001366, + -8.244457454214213e-07, + 4.260096464809532, + 3.005778987187286e-06, + -4.450826071078846, + -1.3547164250429083e-06, + -3.9971189005001366, + 8.244457454214213e-07, + -20.990695804094198, + 4.95013457578065e-16, + 3.3806392616002303, + 1.6572201243201974e-06, + -3.0955741371095535, + -3.1046918272403937e-07, + 4.260096464809532, + -3.005778987187286e-06, + 3.3806392616002303, + -1.6572201243201974e-06, + -22.397615595755372, + 7.880856197275136e-16, + 3.329982643038157, + -1.2280717403116085e-06, + -4.450826071078846, + 1.3547164250429083e-06, + -3.0955741371095535, + 3.1046918272403937e-07, + 3.329982643038157, + 1.2280717403116085e-06, + -17.25733572238479, + 1.8375515160841392e-15 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json index be817e7d8..457d27047 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -447.56122243200394, + "energy": -447.56122255173403, "odd_energy": 0.0, "homo_energy": 1.3917, "lumo_energy": null, @@ -137,7 +137,7 @@ -13.5163 ] ], - "lambda_ii": -20.1701347344614, + "lambda_ii": -20.17013456326272, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -445.27467196723023 + "Etot": -445.2746721339921 }, { "iteration": 2, "eff iteration": 2, - "Etot": -447.2750693377957 + "Etot": -447.27506946564415 }, { "iteration": 3, 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-447.5612215122815, + "delta_E": 2.3686209654348953e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -16.40159547670601, - 1.9110654757420958e-15, - -3.810903896930319e-05, - -7.136238224465574e-12, - 3.63107679534996, - 2.5701283323663664e-06, - -3.679021764094437, - -1.071131789268707e-06, - -3.810903896930319e-05, - 7.136238224465574e-12, - -0.00020170134734461397, - -1.5499840764540858e-21, - 3.9786455443549604, - 2.057712684941886e-06, - -3.9134941102035166, - -4.355496511532034e-07, - 3.63107679534996, - -2.5701283323663664e-06, - 3.9786455443549604, - -2.057712684941886e-06, - -21.659821612774557, - 8.666422268639426e-16, - 3.712358538397692, - -1.3976149245873603e-06, - -3.679021764094437, - 1.071131789268707e-06, - -3.9134941102035166, - 4.355496511532034e-07, - 3.712358538397692, - 1.3976149245873603e-06, - -16.557129425817536, - 2.1252779450896e-15 + -16.4015957573731, + 3.8813962553303785e-16, + -3.810904043427479e-05, + -7.511032167661795e-12, + 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"__ase_objtype__": "atoms" }, "results": { - "energy": -445.9963571266139, + "energy": -445.9963497360021, "odd_energy": 0.0, "homo_energy": 1.0819, "lumo_energy": null, @@ -125,19 +125,19 @@ "mp2_energy": null, "eigenvalues": [ [ - -25.166, - -15.8091, + -25.1639, + -15.807, NaN, 1.0819 ], [ - -33.9523, - -19.2852, - -15.754, - -13.6957 + -33.9498, + -19.2834, + -15.7524, + -13.6935 ] ], - "lambda_ii": -21.793446473733663, + "lambda_ii": -21.790536152774443, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.323236004137 + "Etot": -443.32323588251654 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.6476353963377 + "Etot": -445.6476353012467 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.92773452471937, - "delta_E": 2.3243993922006707 + "Etot": -445.9277344340356, + "delta_E": 2.324399418730029 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.9807450938867, - "delta_E": 0.28009912838159884 + "Etot": 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"complex128", [ - -16.461164833930408, - 4.25779892912275e-16, - -3.3203662978964834, - -6.016622041586983e-07, - 4.146881891700173e-05, - 2.9287868078331994e-11, - -3.6025905651289447, - -1.0464030667947799e-06, - -3.3203662978964834, - 6.016622041586983e-07, - -20.296988074798005, - 8.249665326193257e-17, - 4.002390578876844e-05, - 2.0987661644686666e-11, - -3.407981811360815, - -3.981645605096466e-07, - 4.146881891700173e-05, - -2.9287868078331994e-11, - 4.002390578876844e-05, - -2.0987661644686666e-11, - -0.0002179344647373367, - 4.484665083534614e-21, - 4.237924912968033, - -1.6696607088700223e-06, - -3.6025905651289447, - 1.0464030667947799e-06, - -3.407981811360815, - 3.981645605096466e-07, - 4.237924912968033, - 1.6696607088700223e-06, - -16.613287269764456, - 8.382000897627916e-16 + -16.458786178376574, + 7.172410152797999e-16, + -3.3203848469359136, + -6.635916644999391e-07, + 4.1465103602721356e-05, + 2.904073907216423e-11, + -3.602615554754042, + -1.0373984618750001e-06, + 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-3.5061556606888225, + 1.0543335326630535e-06, + -3.3341376007900343, + 3.3809728370547064e-07, + 4.457535339594156, + 1.5928523632149356e-06, + -17.276702057594953, + 5.992462954116097e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json index 6b1433c33..2dbfb3133 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.3032026626328, + "energy": -451.3032029156987, "odd_energy": 0.0, "homo_energy": -14.0887, "lumo_energy": null, @@ -125,7 +125,7 @@ "mp2_energy": null, "eigenvalues": [ [ - -26.6754, + -26.6755, -17.3561, -14.0887, -16.4388 @@ -137,7 +137,7 @@ -14.4605 ] ], - "lambda_ii": -16.43880861799925, + "lambda_ii": -16.438808388647146, "orbital_data": { "charge": [ [ @@ -233,90 +233,90 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -447.7566072398319 + "Etot": -447.7566075401506 }, { "iteration": 2, "eff iteration": 2, - "Etot": -450.7782744948489 + "Etot": -450.7782747559356 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.19994977939007, - "delta_E": 3.021667255017029 + "Etot": -451.1999500349057, + "delta_E": 3.0216672157852886 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.27846555582465, - "delta_E": 0.42167528454103836 + "Etot": -451.2784658097327, + "delta_E": 0.4216752789700789 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.2946307725605, - "delta_E": 0.07851577643457779 + "Etot": 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-3.899181441777012e-05, + -3.4294640801767892e-12, + 3.461499841104984, + -2.4704552855842336e-06, + 3.535297070111181, + -1.753862030630274e-06, + -21.652752048786063, + 5.910001830883164e-16, + 4.1797053093681815e-05, + -1.6282225527530102e-11, + -4.3333551445273945e-05, + 1.2177336335284501e-11, + -3.899181441777012e-05, + 3.4294640801767892e-12, + 4.1797053093681815e-05, + 1.6282225527530102e-11, + -0.00016438808388647157, + 1.612979015276068e-20 ] ] }, @@ -374,38 +374,38 @@ ], "complex128", [ - -17.087322644726722, - 1.2662065461649913e-15, - -2.977750630068588, - -5.311846373589505e-07, - 3.2230296762010977, - 2.3073808069166846e-06, - -4.395504863802168, - -1.2550691739211025e-06, - -2.977750630068588, - 5.311846373589505e-07, - -20.99008424104793, - -4.511487050135098e-16, - 3.3711495581846744, - 1.7714212513045507e-06, - -4.065276883324377, - -5.300481181609867e-07, - 3.2230296762010977, - -2.3073808069166846e-06, - 3.3711495581846744, - -1.7714212513045507e-06, - 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+ -22.41923290272153, + -4.849093340691651e-16 ] ] } @@ -468,5 +468,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json index 3cc470204..7fb18c880 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.4956 ] ], - "lambda_ii": -1.8488463859932844, + "lambda_ii": -1.8488463859989144, "orbital_data": { "charge": [ [ @@ -244,66 +244,66 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.6385992619662 + "Etot": -466.6385992619654 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.68073473267674 + "Etot": -466.68073473267884 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.6912864040791, - "delta_E": 0.04213547071074166 + "Etot": -466.6912864040799, + "delta_E": 0.04213547071344919 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.69432394290857, - "delta_E": 0.010551671402201267 + "Etot": -466.69432394290993, + "delta_E": 0.010551671401041247 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.695206088021, - "delta_E": 0.0030375388294283413 + "Etot": -466.6952060880219, + "delta_E": 0.0030375388299118873 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.69545155915455, - "delta_E": 0.0008821451124645411 + "Etot": -466.69545155915347, + "delta_E": 0.00088214511207784 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.69552511830216, - "delta_E": 0.00024547113371359335 + "Etot": -466.6955251183016, + "delta_E": 0.00024547113158675975 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.695544313079, - "delta_E": 7.355914744921551e-05 + "Etot": -466.6955443130787, + "delta_E": 7.355914802926153e-05 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.6955529611335, - "delta_E": 1.9194776906376766e-05 + "Etot": -466.69555296112674, + "delta_E": 1.9194777196399505e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.69555908753307, - "delta_E": 8.64805441632253e-06 + "Etot": -466.69555908752574, + "delta_E": 8.648047939147304e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.6955607040457, - "delta_E": 6.126399554262693e-06 + "Etot": -466.6955607040376, + "delta_E": 6.126399070891371e-06 } ], "empty": [] @@ -318,56 +318,56 @@ ], "complex128", [ - -10.481059928735498, - 1.3008833592785943e-15, - -3.3954421822471765, - -6.182977671490472e-07, - 3.666453445063907, - 2.5779488222419873e-06, - -4.010099969608785, - -1.1386238757454719e-06, - -0.010296450998996017, - -5.278493129454576e-09, - -3.3954421822471765, - 6.182977671490472e-07, - -14.304713767806902, - 1.0403187989947602e-15, - 3.527409472389588, - 1.8283979299030444e-06, - -3.479401721027335, - -3.979890945176911e-07, - -0.0021469247595552548, - -3.9582775322113615e-10, - 3.666453445063907, - -2.5779488222419873e-06, - 3.527409472389588, - -1.8283979299030444e-06, - -15.285858967583767, - 5.000914606428883e-16, - 3.7504671356683272, - -1.4434108038258763e-06, - 0.036950991583176704, - -1.3561056610136082e-08, - -4.010099969608785, - 1.1386238757454719e-06, - -3.479401721027335, - 3.979890945176911e-07, - 3.7504671356683272, - 1.4434108038258763e-06, - -10.63758954646389, - 1.092447462660203e-15, - -0.010043443031103104, - -1.9998042174287486e-09, - -0.010296450998996017, - 5.278493129454576e-09, - -0.0021469247595552548, - 3.9582775322113615e-10, - 0.036950991583176704, - 1.3561056610136082e-08, - -0.010043443031103104, - 1.9998042174287486e-09, - -1.8488463859932844, - 6.028114530255322e-17 + -10.481060212443083, + 6.263370815665037e-16, + -3.3954423035734043, + -6.775507788984484e-07, + 3.6664536196585105, + 2.591141980452857e-06, + -4.010099991342147, + -1.1297604159734777e-06, + -0.010296451121484211, + -4.443987761287779e-09, + -3.3954423035734043, + 6.775507788984484e-07, + -14.304713643908432, + 4.738038647254867e-16, + 3.527409456550072, + 1.7475260548545727e-06, + -3.4794016267436967, + -3.2376452119669897e-07, + -0.00214692512480014, + 1.6529115738694667e-09, + 3.6664536196585105, + -2.591141980452857e-06, + 3.527409456550072, + -1.7475260548545727e-06, + -15.28585905915425, + 2.634773699088265e-16, + 3.750466944169111, + -1.4697225973729897e-06, + 0.03695099173743282, + -1.4027878671900077e-08, + -4.010099991342147, + 1.1297604159734777e-06, + -3.4794016267436967, + 3.2376452119669897e-07, + 3.750466944169111, + 1.4697225973729897e-06, + -10.637589295647986, + 1.1317112171485977e-16, + -0.010043441822819653, + -1.1776889872961665e-09, + -0.010296451121484211, + 4.443987761287779e-09, + -0.00214692512480014, + -1.6529115738694667e-09, + 0.03695099173743282, + 1.4027878671900077e-08, + -0.010043441822819653, + 1.1776889872961665e-09, + -1.8488463859989144, + -9.410809632872089e-18 ] ] }, @@ -379,38 +379,38 @@ ], "complex128", [ - -10.410251631431843, - 8.656593438142694e-16, - -3.4032996070800383, - -6.215854485076189e-07, - 3.6577746508178497, - 2.568517921894885e-06, - -3.991540313141769, - -1.1324411102312455e-06, - -3.4032996070800383, - 6.215854485076189e-07, - -14.247899776747488, - 5.296411228815158e-16, - 3.578516911731626, - 1.8475649073724878e-06, - -3.4870586704257303, - -3.975359614713583e-07, - 3.6577746508178497, - -2.568517921894885e-06, - 3.578516911731626, - -1.8475649073724878e-06, - -15.036560670009658, - 6.56839240070419e-16, - 3.743114904469386, - -1.4422559908484828e-06, - -3.991540313141769, - 1.1324411102312455e-06, - -3.4870586704257303, - 3.975359614713583e-07, - 3.743114904469386, - 1.4422559908484828e-06, - -10.565548359448547, - 1.7879892977191537e-15 + -10.410251914333095, + 9.396525143163472e-16, + -3.403299728848186, + -6.787545347058728e-07, + 3.6577748261018317, + 2.5839829178385566e-06, + -3.9915403353213157, + -1.123594106023314e-06, + -3.403299728848186, + 6.787545347058728e-07, + -14.247899654171665, + -1.4688436989560327e-16, + 3.578516892661284, + 1.7756575145066304e-06, + -3.487058575073362, + -3.2538515130235563e-07, + 3.6577748261018317, + -2.5839829178385566e-06, + 3.578516892661284, + -1.7756575145066304e-06, + -15.036560759088749, + 2.585150560847769e-16, + 3.743114718775896, + -1.4707563038545186e-06, + -3.9915403353213157, + 1.123594106023314e-06, + -3.487058575073362, + 3.2538515130235563e-07, + 3.743114718775896, + 1.4707563038545186e-06, + -10.565548110075103, + 6.545097272804329e-16 ] ] } @@ -475,5 +475,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json index 1e28e16f9..a2dada96d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.88047821319947, - -9.440845281082317e-17, - 13.879416935867079, - -0.5498285311532426, + 183.8804782131994, + 2.5962324522976375e-16, + 13.879416935867084, + -0.5498285311532409, 8.924163707487557, - -0.808439774182963, + -0.8084397741829633, 7.626882693536716, - 1.8910688912560185, - 6.253753507975427, - -1.101830467530356, - 13.879416935867079, - 0.5498285311532426, - 162.7032724656707, - -9.086813583041732e-16, - 4.996130754705169, - 0.13915680499601046, - 3.5676159244508, - 0.16918690156057412, - 2.220593855506187, - -0.40418994811615183, + 1.8910688912560178, + 6.25375350797542, + -1.101830467530355, + 13.879416935867084, + 0.5498285311532409, + 162.70327246567075, + -7.552676224865853e-16, + 4.996130754705173, + 0.13915680499601002, + 3.567615924450805, + 0.16918690156057262, + 2.2205938555061837, + -0.40418994811615516, 8.924163707487557, - 0.808439774182963, - 4.996130754705169, - -0.13915680499601046, + 0.8084397741829633, + 4.996130754705173, + -0.13915680499601002, 156.21687751780723, - 3.540316980405868e-17, - 1.920567565858117, - -0.22327470116110043, - 0.982991999795239, - -1.153769262178669, + -2.0356822637333746e-16, + 1.9205675658581172, + -0.22327470116110193, + 0.9829919997952384, + -1.1537692621786682, 7.626882693536716, - -1.8910688912560185, - 3.5676159244508, - -0.16918690156057412, - 1.920567565858117, - 0.22327470116110043, + -1.8910688912560178, + 3.567615924450805, + -0.16918690156057262, + 1.9205675658581172, + 0.22327470116110193, 156.95699864100771, - -2.0061796222299925e-16, - 2.3151714657215217, - -0.01094443680875716, - 6.253753507975427, - 1.101830467530356, - 2.220593855506187, - 0.40418994811615183, - 0.982991999795239, - 1.153769262178669, - 2.3151714657215217, - 0.01094443680875716, - 157.82447883315575, - -7.316655092838796e-16 + -5.428486036622332e-16, + 2.315171465721522, + -0.010944436808756217, + 6.25375350797542, + 1.101830467530355, + 2.2205938555061837, + 0.40418994811615516, + 0.9829919997952384, + 1.1537692621786682, + 2.315171465721522, + 0.010944436808756217, + 157.82447883315578, + -6.844612828784679e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.49689695412349, - -3.540316980405868e-17, - 14.584673113243666, + -2.0061796222299925e-16, + 14.584673113243662, 0.5184258920870162, 9.347143460798188, - -0.9255867241860201, - 7.101379516025094, + -0.9255867241860206, + 7.101379516025097, 0.5147286622174025, - 14.584673113243666, + 14.584673113243662, -0.5184258920870162, 163.53695005033322, - 5.900528300676448e-16, + 2.8322535843246945e-16, 4.934443594559207, - 0.4797356523283693, - 3.8079197982624966, - -0.16760710149589253, + 0.47973565232836873, + 3.8079197982624997, + -0.16760710149589178, 9.347143460798188, - 0.9255867241860201, + 0.9255867241860206, 4.934443594559207, - -0.4797356523283693, - 158.01097403344718, - 9.676866413109377e-16, - 2.8128689798064554, - 1.9830579016148617, - 7.101379516025094, + -0.47973565232836873, + 158.01097403344716, + 1.0620950941217607e-15, + 2.812868979806458, + 1.9830579016148608, + 7.101379516025097, -0.5147286622174025, - 3.8079197982624966, - 0.16760710149589253, - 2.8128689798064554, - -1.9830579016148617, - 156.31235928584388, - 6.549586413750859e-16 + 3.8079197982624997, + 0.16760710149589178, + 2.812868979806458, + -1.9830579016148608, + 156.31235928584394, + 7.847702639899676e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json index cd8be6e83..dd8e38842 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.98217067197663, - "odd_energy": 2.243275396871087, + "energy": -462.9821706774189, + "odd_energy": 2.24327539142881, "homo_energy": -11.3254, "lumo_energy": -1.7704, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.9821706726866 + "Etot": -462.9821706774135 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.465432734346518 + "Etot": -2.465432734345974 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -15.5171590296985, - 2.9829936432560375e-16, - -3.6952666725000722, - -6.994560273376564e-07, - 4.046122440377794, - 2.835562476142015e-06, - -4.287082105057173, - -1.2475907438846454e-06, + -15.517159375080618, + 6.692343076618648e-16, + -3.695266817177604, + -7.466693580622789e-07, + 4.046122618239152, + 2.8212656918311123e-06, + -4.287082152150293, + -1.2273627678724944e-06, 0.0, 0.0, 0.0, 0.0, - -3.6952666725000722, - 6.994560273376564e-07, - -18.653953828309074, - 4.444751144093408e-16, - 3.851447798376766, - 2.0170187599319724e-06, - -3.759442516472804, - -4.054038608773678e-07, + -3.695266817177604, + 7.466693580622789e-07, + -18.653953666884505, + -1.8117782558827355e-17, + 3.8514477905599804, + 1.9076689896085415e-06, + -3.7594424094487198, + -3.1513582863331225e-07, 0.0, 0.0, 0.0, 0.0, - 4.046122440377794, - 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json index 8f249ffde..31e17c9e7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -4.5105 ] ], - "lambda_ii": 0.592224922273222, + "lambda_ii": 0.5922249229808685, "orbital_data": { "charge": [ [ @@ -249,79 +249,79 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.35385568395964 + "Etot": -465.3538556840473 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.4509532619189, - "delta_E": 0.42490605520603847 + "Etot": -465.45095326206257, + "delta_E": 0.42490605529374076 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.47897988996925, - "delta_E": 0.09709757795931025 + "Etot": -465.47897989012114, + "delta_E": 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3.7343377887885127, - 1.448465327741061e-06, - -8.610098273615698, - -1.4707836813061102e-15 + -8.459928615001948, + 5.589418948472983e-16, + -3.308387055086371, + -6.712108162608529e-07, + 3.6634268020670557, + 2.5821712143729774e-06, + -4.023768500898199, + -1.1308830214493863e-06, + -3.308387055086371, + 6.712108162608529e-07, + -10.54922777216699, + 3.2178092077485183e-16, + 3.4184778213964346, + 1.6684899020234838e-06, + -3.3934639917376335, + -2.9757058331117617e-07, + 3.6634268020670557, + -2.5821712143729774e-06, + 3.4184778213964346, + -1.6684899020234838e-06, + -13.6096666102911, + 5.239548439194855e-16, + 3.734337586556947, + -1.4672795602085165e-06, + -4.023768500898199, + 1.1308830214493863e-06, + -3.3934639917376335, + 2.9757058331117617e-07, + 3.734337586556947, + 1.4672795602085165e-06, + -8.610098010645075, + -1.1323433522987296e-15 ] ] } @@ -493,5 +493,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json index f3aaf1c4d..fbe98ec67 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.88047821319947, - -9.440845281082317e-17, - 13.879416935867079, - -0.5498285311532426, + 183.8804782131994, + 2.5962324522976375e-16, + 13.879416935867084, + -0.5498285311532409, 8.924163707487557, - -0.808439774182963, + -0.8084397741829633, 7.626882693536716, - 1.8910688912560185, - 6.253753507975427, - -1.101830467530356, - 13.879416935867079, - 0.5498285311532426, - 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@@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json index 259079e91..763f7a018 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -462.98217067197663, - "odd_energy": 2.243275396871087, + "energy": -462.9821706774189, + "odd_energy": 2.24327539142881, "homo_energy": -11.3254, "lumo_energy": -1.7704, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -462.9821706726866 + "Etot": -462.9821706774135 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.465432734346518 + "Etot": -2.465432734345974 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -15.5171590296985, - 2.9829936432560375e-16, - -3.6952666725000722, - -6.994560273376564e-07, - 4.046122440377794, - 2.835562476142015e-06, - -4.287082105057173, - -1.2475907438846454e-06, + -15.517159375080618, + 6.692343076618648e-16, + -3.695266817177604, + -7.466693580622789e-07, + 4.046122618239152, + 2.8212656918311123e-06, + -4.287082152150293, + -1.2273627678724944e-06, 0.0, 0.0, 0.0, 0.0, - -3.6952666725000722, - 6.994560273376564e-07, - -18.653953828309074, - 4.444751144093408e-16, - 3.851447798376766, - 2.0170187599319724e-06, - -3.759442516472804, - -4.054038608773678e-07, + -3.695266817177604, + 7.466693580622789e-07, + -18.653953666884505, + -1.8117782558827355e-17, + 3.8514477905599804, + 1.9076689896085415e-06, + -3.7594424094487198, + 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+ -2.206304508231699e-17, + -1.148469411615275, + -8.442432166051215e-09, 0.0, 0.0, 0.0, @@ -365,10 +365,10 @@ 0.0, 0.0, 0.0, - -1.1484694116151977, - 8.443462247919015e-09, - -0.729362443848993, - 2.4188607262011417e-16 + -1.148469411615275, + 8.442432166051215e-09, + -0.7293624438488814, + 4.062726577558808e-17 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -15.5171590296985, - 2.9944379815174366e-16, - -3.6952666725000753, - -6.994560275737634e-07, - 4.046122440377794, - 2.8355624758268286e-06, - -4.287082105057173, - -1.247590743833362e-06, + -15.517159375080618, + 4.573672929117841e-16, + -3.6952668171775986, + -7.46669358079697e-07, + 4.046122618239149, + 2.8212656922729924e-06, + -4.2870821521502895, + -1.2273627679746266e-06, 0.0, 0.0, 0.0, 0.0, - -3.6952666725000753, - 6.994560275737634e-07, - -18.65395382830908, - 2.4804686513584676e-16, - 3.851447798376766, - 2.0170187599447677e-06, - -3.759442516472804, - -4.054038607314266e-07, + -3.6952668171775986, + 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file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json index 4bf44b4a7..3d33d2779 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 3.418667438712714 + "Etot": 3.418667438712441 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -15.473716525569023, - 2.3335366755006606e-16, - -3.3886709038138156, - -6.160274153340344e-07, - 3.702093014155536, - 2.6099234033140494e-06, - -3.992727765458475, - -1.1351429165771443e-06, + -15.473717186805624, + 6.825354360103122e-16, + -3.3886710251640926, + -6.767712225014436e-07, + 3.702093188615237, + 2.6150337793701837e-06, + -3.9927277859452404, + -1.126268134978513e-06, 0.0, 0.0, 0.0, 0.0, - -3.3886709038138156, - 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8.442432251013879e-09, + -0.7293624438488904, + 5.201675026398827e-17 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.4933585047762677, - 0.5766595676424914, - 0.5605194491742065, - 0.4928543466541078, - 0.4632317058854508, - 0.5790317568554446 + 0.4933585418564296, + 0.5766595711132614, + 0.5605202772821797, + 0.4928543491079019, + 0.46323170588522455, + 0.579031756855435 ], [ - 0.4933585047762677, - 0.5766595676424914, - 0.5605194491742065, - 0.4928543466541078, - 0.4632317058854508, - 0.5790317568554446 + 0.4933585418564296, + 0.5766595711132614, + 0.5605202772821797, + 0.4928543491079019, + 0.46323170588522455, + 0.579031756855435 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json index a5af84cdb..c97d1717e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.70983755500137, - -2.3602113202705795e-16, + 183.70983755500134, + 2.0061796222299925e-16, 13.703819429892247, - -0.5472383175693548, + -0.547238317569353, 8.801774836232841, - -0.8137484502980402, + -0.81374845029804, 7.532072434296009, - 1.8941704721138408, + 1.894170472113841, 13.703819429892247, - 0.5472383175693548, - 162.80399371539883, - -1.026691924317702e-15, + 0.547238317569353, + 162.80399371539892, + -1.2037077733379955e-15, 4.941684022600713, - 0.14141997159845227, - 3.529146783196079, - 0.16871105477455892, + 0.14141997159845301, + 3.529146783196082, + 0.16871105477455853, 8.801774836232841, - 0.8137484502980402, + 0.81374845029804, 4.941684022600713, - -0.14141997159845227, + -0.14141997159845301, 156.3785727365604, - 4.720422640541159e-17, - 1.8913648122443245, - -0.23190388918606888, + -3.0387720748483723e-16, + 1.8913648122443232, + -0.23190388918607135, 7.532072434296009, - -1.8941704721138408, - 3.529146783196079, - -0.16871105477455892, - 1.8913648122443245, - 0.23190388918606888, - 157.1178569335633, - 0.0 + -1.894170472113841, + 3.529146783196082, + -0.16871105477455853, + 1.8913648122443232, + 0.23190388918607135, + 157.11785693356333, + -3.304295848378811e-16 ] ] }, @@ -289,36 +289,36 @@ "complex128", [ 183.75777097190416, - 4.307385659493806e-16, - 12.899784745203606, - 1.0742217939273926, - 9.375674424449674, - 0.28512541093078364, + 2.5962324522976375e-16, + 12.899784745203604, + 1.074221793927395, + 9.37567442444967, + 0.28512541093078525, 7.346976795844145, - 0.9460170471283339, - 12.899784745203606, - -1.0742217939273926, - 163.83012370605528, - -7.670686790879384e-16, - 5.418783290052138, + 0.9460170471283346, + 12.899784745203604, + -1.074221793927395, + 163.83012370605525, + -7.552676224865853e-16, + 5.418783290052141, 0.6976492156704422, - 3.6860634272355997, - -1.4777554074570594, - 9.375674424449674, - -0.28512541093078364, - 5.418783290052138, + 3.6860634272356028, + -1.477755407457061, + 9.37567442444967, + -0.28512541093078525, + 5.418783290052141, -0.6976492156704422, - 159.66952457094686, - -2.8322535843246945e-16, - 2.4791819053497104, - -0.09374506782507225, + 159.66952457094678, + -1.7701584902029347e-16, + 2.479181905349708, + -0.0937450678250708, 7.346976795844145, - -0.9460170471283339, - 3.6860634272355997, - 1.4777554074570594, - 2.4791819053497104, - 0.09374506782507225, - 156.57810734593937, + -0.9460170471283346, + 3.6860634272356028, + 1.477755407457061, + 2.479181905349708, + 0.0937450678250708, + 156.57810734593934, 2.3602113202705794e-17 ] ] @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json index 6c6660b78..9d0e186e6 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-dft_init.json @@ -282,33 +282,33 @@ { "iteration": 3, "eff iteration": 3, - "Etot": -465.22544650170636, + "Etot": -465.2254465017068, "delta_E": 3.5702498676630434e-07 }, { "iteration": 4, "eff iteration": 4, "Etot": -465.22544652891145, - "delta_E": 7.633408895782912e-08 + "delta_E": 7.633447565485143e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.2254465347445, - "delta_E": 2.7205102290425628e-08 + "Etot": -465.2254465347442, + "delta_E": 2.7204715593402784e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.22544653612954, - "delta_E": 5.833034564860671e-09 + "Etot": -465.2254465361303, + "delta_E": 5.8328412163492495e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -2.467232396447722 + "Etot": -2.4672324143239686 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -10.885289738842985, - 1.3652341503420548e-15, - -3.3887170754327003, - -6.160186226231591e-07, - 3.702215561398895, - 2.610038079245194e-06, - -3.9928707138108406, - -1.1351978200176611e-06, + -10.885290058054625, + 9.85265598656425e-16, + -3.388717198559674, + -6.767889600187339e-07, + 3.7022157392732673, + 2.6151588850450298e-06, + -3.9928707371349637, + -1.126322821176606e-06, 0.0, 0.0, 0.0, 0.0, - -3.3887170754327003, - 6.160186226231591e-07, - -14.659865844805857, - -2.2425424367659168e-17, - 3.5714133252526383, - 1.8637034823016134e-06, - -3.4770223469874617, - -3.9937164108194036e-07, + -3.388717198559674, + 6.767889600187339e-07, + -14.65986574278222, + 1.3351249661136117e-15, + 3.571413314504296, + 1.7646226090891665e-06, + -3.4770222527974655, + -3.2383800043005823e-07, 0.0, 0.0, 0.0, 0.0, - 3.702215561398895, - -2.610038079245194e-06, - 3.5714133252526383, - -1.8637034823016134e-06, - -16.024625397258564, - 5.643833238533704e-16, - 3.779554218766818, - -1.4569711719947971e-06, + 3.7022157392732673, + -2.6151588850450298e-06, + 3.571413314504296, + -1.7646226090891665e-06, + -16.024625525097484, + 1.2543923219570716e-15, + 3.779554021455784, + -1.4755337425070654e-06, 0.0, 0.0, 0.0, 0.0, - -3.9928707138108406, - 1.1351978200176611e-06, - -3.4770223469874617, - 3.9937164108194036e-07, - 3.779554218766818, - 1.4569711719947971e-06, - -11.045426693398804, - 1.4107537109124133e-15, + -3.9928707371349637, + 1.126322821176606e-06, + -3.4770222527974655, + 3.2383800043005823e-07, + 3.779554021455784, + 1.4755337425070654e-06, + -11.045426479180689, + 1.5381565843834332e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.5038388974888336, - 3.4573361587522137e-17, - -1.1484295295805689, - -8.440503513548517e-09, + -0.5038388991897531, + 6.70645841322752e-17, + -1.1484295281847339, + -8.439472381982293e-09, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.1484295295805689, - 8.440503513548517e-09, - -0.7297773007348912, - 2.8290493119792164e-16 + -1.1484295281847339, + 8.439472381982293e-09, + -0.7297773079724099, + 5.651799584234907e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -10.885289738842983, - 8.8680534950693e-16, - -3.3887170754327003, - -6.160186232732578e-07, - 3.70221556139889, - 2.6100380786452086e-06, - -3.9928707138108464, - -1.1351978198108187e-06, + -10.885290058054617, + 1.078748672593433e-15, + -3.388717198559674, + -6.767889607668666e-07, + 3.702215739273265, + 2.6151588855718262e-06, + -3.9928707371349614, + -1.1263228210261289e-06, 0.0, 0.0, 0.0, 0.0, - -3.3887170754327003, - 6.160186232732578e-07, - -14.659865844805871, - -2.351427401253942e-16, - 3.5714133252526383, - 1.8637034814387778e-06, - -3.477022346987464, - -3.9937164149405757e-07, + -3.388717198559674, + 6.767889607668666e-07, + -14.659865742782213, + 7.949432754645057e-16, + 3.571413314504296, + 1.76462260940733e-06, + -3.4770222527974655, + -3.238379993435284e-07, 0.0, 0.0, 0.0, 0.0, - 3.70221556139889, - -2.6100380786452086e-06, - 3.5714133252526383, - -1.8637034814387778e-06, - -16.02462539725856, - 6.509512772678042e-16, - 3.7795542187668234, - -1.456971170706274e-06, + 3.702215739273265, + -2.6151588855718262e-06, + 3.571413314504296, + -1.76462260940733e-06, + -16.02462552509748, + 1.5814087337475975e-15, + 3.779554021455786, + -1.4755337429989482e-06, 0.0, 0.0, 0.0, 0.0, - -3.9928707138108464, - 1.1351978198108187e-06, - -3.477022346987464, - 3.9937164149405757e-07, - 3.7795542187668234, - 1.456971170706274e-06, - -11.045426693398806, - 8.668088421044733e-16, + -3.9928707371349614, + 1.1263228210261289e-06, + -3.4770222527974655, + 3.238379993435284e-07, + 3.779554021455786, + 1.4755337429989482e-06, + -11.045426479180692, + 1.6235272647299903e-15, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.5038388974890322, - -1.7354576265122087e-17, - -1.1484295295805316, - -8.440503588816316e-09, + -0.5038388991894702, + 8.846137645821421e-17, + -1.148429528184793, + -8.439472312852425e-09, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.1484295295805316, - 8.440503588816316e-09, - -0.7297773007348961, - 3.602624322118419e-16 + -1.148429528184793, + 8.439472312852425e-09, + -0.729777307972388, + 3.7087009568750976e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-pw2wan.json index 4c0421dd2..ebdad0634 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-w2kcp.json index df504899f..2cb2dcbff 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann.json index f30e9501c..dd7199843 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann.json @@ -150,8 +150,8 @@ ] ], "spreads": [ - 0.50682575, - 0.55102134, + 0.50682574, + 0.55102135, 0.47954092, 0.50305103 ] @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann_preproc.json index 2641c3d31..1f8cc2de0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-pw2wan.json index f5b383097..107102ab1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-w2kcp.json index 1ac2fdea8..4cd54b2b8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann.json index 032cb6145..b69019397 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann_preproc.json index 3b1dbeb57..71fe36ab0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json index 78e0bf9a2..ee42cc360 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json index 2a31e36ef..161285739 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json index 30073361f..a29db1ac7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_6-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.37546093347272674, - 0.007329186596611267, - 0.018641812726150665, - 0.0042138691575591344, - 0.0002497368961095011, - 0.0012506527448108385, - 0.0008116257615289773, - 0.24173571831820007, - 0.0015575241501743498, - 0.007805215801996208, - -0.0006300756679310327, - 0.0004758783488208664, - 0.0009992842256047962, - 0.0004521499410745223, - 0.19583393570165872, - 0.001638226996377827, - 0.003506677044250629, - -0.0008683422755264315, - 0.0002964683930629845, - 0.0004427410886249607, - 0.00015508598319473787, - 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0.47363311352979515, - 6.137783811411426e-17 + -1.489616353785947, + 1.2306968850982348e-06, + 0.4736331135394769, + 2.4658258789532195e-16 ] ] } @@ -681,5 +681,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json index a5827d091..dca9fa386 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -443.58050662985687, + "energy": -443.58050627610885, "odd_energy": 0.0, "homo_energy": 2.0876, "lumo_energy": null, @@ -126,18 +126,18 @@ "eigenvalues": [ [ NaN, - -16.3564, - -13.8317, + -16.3562, + -13.8314, 2.0876 ], [ - -36.6275, - -21.5351, - -16.148, - -14.6751 + -36.6272, + -21.5349, + -16.1477, + -14.6748 ] ], - "lambda_ii": -24.937094243964697, + "lambda_ii": -24.936807976695512, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -440.6326092338188 + "Etot": -440.63260915741284 }, { "iteration": 2, "eff iteration": 2, - "Etot": -443.2203292249831 + "Etot": -443.220329162363 }, { "iteration": 3, "eff iteration": 3, - "Etot": -443.5151068518708, - "delta_E": 2.5877199911643856 + "Etot": -443.51510679219024, + "delta_E": 2.5877200049500537 }, { "iteration": 4, "eff iteration": 4, - "Etot": -443.5670688337758, - "delta_E": 0.2947776268876754 + "Etot": -443.567068774944, + "delta_E": 0.29477762982726674 }, { "iteration": 5, "eff iteration": 5, - "Etot": -443.57687889132296, - "delta_E": 0.05196198190500351 + "Etot": -443.57687883270586, + "delta_E": 0.05196198275390073 }, { "iteration": 6, "eff iteration": 6, - "Etot": -443.57897496485225, - "delta_E": 0.009810057547140557 + "Etot": -443.57897490629176, + "delta_E": 0.009810057761660685 }, { "iteration": 7, "eff iteration": 7, - "Etot": -443.5800642602618, - "delta_E": 0.002096073529218458 + "Etot": -443.5800642016705, + "delta_E": 0.002096073585869566 }, { "iteration": 8, "eff iteration": 8, - "Etot": -443.58041314199266, - "delta_E": 0.0010892954093930632 + "Etot": -443.58041308338613, + "delta_E": 0.0010892953787473305 }, { "iteration": 9, "eff iteration": 9, - "Etot": -443.58048267369816, - "delta_E": 0.00034888173109043846 + "Etot": -443.5804826150892, + "delta_E": 0.0003488817158159268 }, { "iteration": 10, "eff iteration": 10, - "Etot": -443.5804991484101, - "delta_E": 6.953170540157798e-05 + "Etot": -443.5804990898, + "delta_E": 6.95317030813939e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -443.58050519614267, - "delta_E": 1.6474712055630023e-05 + "Etot": -443.5805051375309, + "delta_E": 1.6474710798864644e-05 }, { "iteration": 12, "eff iteration": 15, - "Etot": -443.58050611632825, - "delta_E": 6.047732425492719e-06 + "Etot": -443.58050605771734, + "delta_E": 6.047730878704597e-06 }, { "iteration": 13, "eff iteration": 21, - "Etot": -443.5805062309349, - "delta_E": 9.201855886877425e-07 + "Etot": -443.5805061723235, + "delta_E": 9.201862654075391e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.0002493709424396469, - 1.8479758440730482e-20, - -4.260751004856954, - 4.039982599073574e-08, - -4.230147373690177, - -1.83692152502277e-07, - -4.40317342923265, - -8.456994620487465e-08, - -4.260751004856954, - -4.039982599073574e-08, - -22.52036924584662, - -7.833797534821296e-16, - -3.2782331493717276, - -1.4165465417072028e-07, - -3.3874669873832164, - -8.787025098271006e-08, - -4.230147373690177, - 1.83692152502277e-07, - -3.2782331493717276, - 1.4165465417072028e-07, - -16.640636912574053, 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-16.73186449070165, + -5.916845216085861e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -31.201383711108548, - 6.163130356752324e-16, - -4.393212884706016, - 2.5665951011409908e-08, - -4.360566776428573, - -1.5868567845221447e-07, - -4.562832420018089, - -1.1267665163120187e-07, - -4.393212884706016, - -2.5665951011409908e-08, - -23.052301157656807, - 6.834431230229962e-16, - -3.1342958922144244, - -1.30466853584184e-07, - -3.2384318712228035, - -8.468016404702002e-08, - -4.360566776428573, - 1.5868567845221447e-07, - -3.1342958922144244, - 1.30466853584184e-07, - -17.32114459173556, - 4.3805286752949705e-16, - -2.689220108209773, - 1.0810652934431564e-07, - -4.562832420018089, - 1.1267665163120187e-07, - -3.2384318712228035, - 8.468016404702002e-08, - -2.689220108209773, - -1.0810652934431564e-07, - -17.41083959136878, - 2.633828625076422e-15 + -31.201062583724834, + 1.0423112266838139e-15, + -4.393194441719943, + 3.495259296942505e-08, + -4.360535366546351, + -1.5394245855298663e-07, + -4.562802260099058, + -1.0847270388480024e-07, + -4.393194441719943, + -3.495259296942505e-08, + -23.052095614271334, + 1.838449918246039e-15, + -3.134315285805415, + -1.3055054763656288e-07, + -3.2384526711150703, + -8.525800359434599e-08, + -4.360535366546351, + 1.5394245855298663e-07, + -3.134315285805415, + 1.3055054763656288e-07, + -17.32086113506804, + 2.565761035090592e-16, + -2.6892192858816366, + 1.0781989838234425e-07, + -4.562802260099058, + 1.0847270388480024e-07, + -3.2384526711150703, + 8.525800359434599e-08, + -2.6892192858816366, + -1.0781989838234425e-07, + -17.410556585369005, + 1.2766249365506236e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json index 11d493408..27aae5d56 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.72975868171983, + "energy": -445.7297586354605, "odd_energy": 0.0, "homo_energy": 1.56, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.4086 ] ], - "lambda_ii": -22.618638232693975, + "lambda_ii": -22.618638284443904, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.2594133663677 + "Etot": -443.2594133226935 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.440105861334 + "Etot": -445.44010581806674 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.681548503712, - "delta_E": 2.180692494966176 + "Etot": -445.6815484595754, + "delta_E": 2.1806924953732856 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.7217516433191, - "delta_E": 0.2414426423780821 + "Etot": -445.7217515988013, + "delta_E": 0.241442641508692 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.727960459432, - "delta_E": 0.04020313960704583 + "Etot": -445.72796041483554, + "delta_E": 0.040203139225955836 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.72931532147015, - "delta_E": 0.006208816112929573 + "Etot": -445.7293152768451, + "delta_E": 0.006208816034236698 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.7295804893753, - "delta_E": 0.0013548620382101712 + "Etot": -445.7295804447378, + "delta_E": 0.0013548620096912804 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.72970132554207, - "delta_E": 0.00026516790493695194 + "Etot": -445.72970128088406, + "delta_E": 0.000265167892465972 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.72974283919774, - "delta_E": 0.00012083616686227475 + "Etot": -445.72974279452427, + "delta_E": 0.00012083614627065865 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.7297526739026, - "delta_E": 4.1513655567407346e-05 + "Etot": -445.72975262922336, + "delta_E": 4.151364029287662e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.72975774446263, - "delta_E": 9.834704996072924e-06 + "Etot": -445.7297576997801, + "delta_E": 9.834699195617604e-06 }, { "iteration": 12, "eff iteration": 15, - "Etot": -445.7297582735872, - "delta_E": 5.0705600699616756e-06 + "Etot": -445.7297582289034, + "delta_E": 5.070556783036849e-06 }, { "iteration": 13, "eff iteration": 19, - "Etot": -445.7297585172221, - "delta_E": 5.291244000505287e-07 + "Etot": -445.72975847253883, + "delta_E": 5.291230466109629e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.380290637537172, - 2.0472069018861022e-17, - -4.2441736870683736e-05, - 3.5975718155045105e-13, - -3.6178260530387423, - -1.3156209269518624e-07, - -3.77656074566628, - -8.641750355924921e-08, - -4.2441736870683736e-05, - -3.5975718155045105e-13, - -0.00022618638232693987, - 3.4043796875313714e-21, - -3.8887689411652544, - -1.9600265416129458e-07, - -4.012165427219618, - -8.841979214889458e-08, - -3.6178260530387423, - 1.3156209269518624e-07, - -3.8887689411652544, - 1.9600265416129458e-07, - -16.522081392607618, - 1.4629909566873934e-15, - -2.9385741680608266, - 1.2273321138894569e-07, - -3.77656074566628, - 8.641750355924921e-08, - -4.012165427219618, - 8.841979214889458e-08, - -2.9385741680608266, - -1.2273321138894569e-07, - -16.610814534111864, - -4.822864368759383e-16 + -24.380290693644593, + 5.407298415103019e-16, + -4.244173753658948e-05, + 3.787901325223124e-13, + -3.6178259992052806, + -1.3030611372928315e-07, + -3.7765605850288066, + -8.561367754490336e-08, + -4.244173753658948e-05, + -3.787901325223124e-13, + -0.00022618638284443909, + 1.058454374110508e-20, + -3.888769042121799, + -1.9518177035538225e-07, + -4.012165428268691, + -8.807411190231689e-08, + -3.6178259992052806, + 1.3030611372928315e-07, + -3.888769042121799, + 1.9518177035538225e-07, + -16.52208139435811, + 9.49960386841733e-16, + -2.9385741216355172, + 1.2244980069958328e-07, + -3.7765605850288066, + 8.561367754490336e-08, + -4.012165428268691, + 8.807411190231689e-08, + -2.9385741216355172, + -1.2244980069958328e-07, + -16.610814442062136, + 2.274184758064611e-15 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -24.899563652991407, - 5.249250010964018e-16, - -4.3864220959025735, - 5.1954221790995184e-08, - -3.5150182379164057, - -1.227788283946698e-07, - -3.6678821228451497, - -8.099998447676974e-08, - -4.3864220959025735, - -5.1954221790995184e-08, - -28.24212302846406, - 6.924821784848249e-17, - -4.047256258344721, - -1.6717925458053358e-07, - -4.181657583688576, - -9.28345528326105e-08, - -3.5150182379164057, - 1.227788283946698e-07, - -4.047256258344721, - 1.6717925458053358e-07, - -17.187941784723066, - 3.579756775665135e-17, - -2.820481660406854, - 1.198279380560091e-07, - -3.6678821228451497, - 8.099998447676974e-08, - -4.181657583688576, - 9.28345528326105e-08, - -2.820481660406854, - -1.198279380560091e-07, - -17.27345643780294, - 1.4704580025036867e-15 + -24.899563712008863, + 2.5352060542264866e-16, + -4.386422127883444, + 4.8866670621537005e-08, + -3.515018182296794, + -1.2167117777944836e-07, + -3.667881963882308, + -8.034953537380478e-08, + -4.386422127883444, + -4.8866670621537005e-08, + -28.24212307893884, + -3.563457642151772e-16, + -4.0472563681443665, + -1.6380469859336328e-07, + -4.181657586228914, + -9.002477440356566e-08, + -3.515018182296794, + 1.2167117777944836e-07, + -4.0472563681443665, + 1.6380469859336328e-07, + -17.187941783407062, + 1.4264308382037739e-16, + -2.820481613035473, + 1.1954228914438324e-07, + -3.667881963882308, + 8.034953537380478e-08, + -4.181657586228914, + 9.002477440356566e-08, + -2.820481613035473, + -1.1954228914438324e-07, + -17.273456347934754, + 1.1175352870407901e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json index 871a2a05d..5a5c22bf2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.9244391032325, + "energy": -451.9244391059535, "odd_energy": 0.0, "homo_energy": 0.8186, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1 ] ], - "lambda_ii": -16.333883556393893, + "lambda_ii": -16.33388356067065, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.700089260982 + "Etot": -448.70008926104947 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.4764498036221 + "Etot": -451.47644980466043 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.84732901337253, - "delta_E": 2.776360542640116 + "Etot": -451.8473290145937, + "delta_E": 2.7763605436110184 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.91033215195966, - "delta_E": 0.3708792097503634 + "Etot": -451.9103321531357, + "delta_E": 0.37087920993336 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.9204440298778, - "delta_E": 0.06300313858716058 + "Etot": -451.9204440309989, + "delta_E": 0.06300313854211213 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.9232522806982, - "delta_E": 0.010111877918103971 + "Etot": -451.9232522817965, + 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-3.6766542234801483, + -1.9911965220882682e-07, + -16.58324278205663, + -5.939799955728782e-16 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -25.109110636311318, - 9.708157119922456e-16, - -3.5887554337912904, - 3.5097189047290317e-08, - -4.378890806025363, - -2.4460417536362644e-07, - -3.514539114473909, - -1.00666166048062e-07, - -3.5887554337912904, - -3.5097189047290317e-08, - -23.14720051384811, - 1.399816955748261e-15, - -4.085304227155837, - -2.7549630756257715e-07, - -3.2039997677397793, - -1.0813862109962462e-07, - -4.378890806025363, - 2.4460417536362644e-07, - -4.085304227155837, - 2.7549630756257715e-07, - -22.18474060860204, - 1.533997443915329e-15, - -3.836383535581724, - 1.689785939404234e-07, - -3.514539114473909, - 1.00666166048062e-07, - -3.2039997677397793, - 1.0813862109962462e-07, - -3.836383535581724, - -1.689785939404234e-07, - -17.47946113041144, - 1.2628476585452226e-15 + -25.109110683595517, + 1.4330647937494578e-15, + -3.588755504290416, + 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json index fc069250a..50c8e13b1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.8386665518588, + "energy": -451.8386666525409, "odd_energy": 0.0, "homo_energy": -14.6507, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.1297 ] ], - "lambda_ii": -16.444434528865106, + "lambda_ii": -16.44443441533864, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.6112442617222 + "Etot": -448.61124437920415 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.39074511973723 + "Etot": -451.3907452231813 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.7612298245838, - "delta_E": 2.779500858015266 + "Etot": -451.7612299269079, + "delta_E": 2.7795008439771847 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.82434181199983, - "delta_E": 0.3704847048464784 + "Etot": -451.8243419139984, + "delta_E": 0.37048470372659387 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.8345953096915, - "delta_E": 0.06311198741604113 + "Etot": -451.834595411471, + "delta_E": 0.06311198709063379 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.83746231191367, - "delta_E": 0.010253497691567156 + "Etot": -451.8374624135866, + "delta_E": 0.010253497472696473 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.83837077512186, - "delta_E": 0.002867002222192304 + "Etot": -451.8383708767525, + "delta_E": 0.002867002115464086 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.8385886010475, - "delta_E": 0.0009084632081575415 + "Etot": -451.8385887026738, + "delta_E": 0.0009084631659108885 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.83864653325975, - "delta_E": 0.00021782592564448713 + "Etot": -451.838646634888, + "delta_E": 0.00021782592139081995 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.8386623773985, - "delta_E": 5.793221244814248e-05 + "Etot": -451.838662479029, + "delta_E": 5.793221409160394e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.83866480690597, - "delta_E": 1.584413865841322e-05 + "Etot": -451.8386649085356, + "delta_E": 1.584414088192125e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.83866521617654, - "delta_E": 2.4295073784036528e-06 + "Etot": -451.838665317804, + "delta_E": 2.4295066050095917e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.83866566575347, - "delta_E": 4.09270751436779e-07 + "Etot": -451.83866576738257, + "delta_E": 4.0926852792888784e-07 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -24.415429288798578, - 5.674541503843486e-16, - -3.7175130265544736, - 3.442173124964659e-08, - -3.5302969288937627, - -1.357652698459121e-07, - -4.356338846789321e-05, - -7.937176797514195e-13, - -3.7175130265544736, - -3.442173124964659e-08, - -22.436638231715396, - 9.172045136933262e-16, - -3.261270082675027, - -1.5358881634290904e-07, - -3.9873014449576744e-05, - -8.428121534161579e-13, - -3.5302969288937627, - 1.357652698459121e-07, - -3.261270082675027, - 1.5358881634290904e-07, - -16.504001827810512, - 1.0922705665576222e-15, - -3.670486969928721e-05, - 1.908973122152424e-12, - -4.356338846789321e-05, - 7.937176797514195e-13, - -3.9873014449576744e-05, - 8.428121534161579e-13, - -3.670486969928721e-05, - -1.908973122152424e-12, - -0.00016444434528865105, - 1.2222758903604285e-20 + -24.41542934432332, + 3.5967484465033706e-16, + -3.7175131057781052, + 3.708426560213715e-08, + -3.5302968886613044, + -1.3431097274176872e-07, + -4.3563386942445786e-05, + -7.905874180874554e-13, + -3.7175131057781052, + -3.708426560213715e-08, + -22.43663827855714, + 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-4.176318557547669, + 6.212489695479204e-08, + -3.8376697476034094, + -2.3066315173635168e-07, + -22.284874438413457, + 9.33182762763581e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json index 3650e8458..03b3760a8 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.6683 ] ], - "lambda_ii": -1.4760970257431452, + "lambda_ii": -1.4760970257083967, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.5451735483094 + "Etot": -466.54517354831046 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.5818048789718 + "Etot": -466.58180487894276 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.5899272873785, - "delta_E": 0.0366313306625442 + "Etot": -466.5899272873425, + "delta_E": 0.03663133063228514 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.5921805107204, - "delta_E": 0.0081224084067454 + "Etot": -466.59218051068285, + "delta_E": 0.008122408399784729 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.59285765041636, - "delta_E": 0.0022532233419462647 + "Etot": -466.592857650379, + "delta_E": 0.0022532233402061236 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.59301487217755, - "delta_E": 0.0006771396959243127 + "Etot": -466.5930148721392, + "delta_E": 0.0006771396964076686 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.59310055218214, - "delta_E": 0.0001572217610924912 + "Etot": 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-3.340029788869345, + -1.6585755052254866e-07, + -10.040157357940528, + -1.4256627278207e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json index dd709f28d..00843accf 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.94027971752422, - 1.6521479241894055e-16, + 183.94027971752425, + 1.4161267921623475e-16, 13.897545484699464, - -0.5290519550040146, + 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14.622072774205632, - 0.5458495323494904, + 1.8881690562164635e-16, + 14.62207277420563, + 0.5458495323494901, 9.389809762361992, -0.9444347735223787, - 7.0833187410465275, - 0.4747933449820825, - 14.622072774205632, - -0.5458495323494904, + 7.08331874104653, + 0.4747933449820812, + 14.62207277420563, + -0.5458495323494901, 163.54172295635323, - 5.5464966026358605e-16, + 2.950264150338223e-16, 4.922839454642153, 0.4966392777431715, - 3.841838051254143, - -0.15288900249689288, + 3.841838051254145, + -0.1528890024968918, 9.389809762361992, 0.9444347735223787, 4.922839454642153, -0.4966392777431715, 158.00106488995206, - 5.428486036622332e-16, - 2.855894537833521, - 1.9347660067551127, - 7.0833187410465275, - -0.4747933449820825, - 3.841838051254143, - 0.15288900249689288, - 2.855894537833521, - -1.9347660067551127, - 156.3815210092154, - 3.304295848378811e-16 + 6.608591696757622e-16, + 2.855894537833524, + 1.9347660067551158, + 7.08331874104653, + -0.4747933449820812, + 3.841838051254145, + 0.1528890024968918, + 2.855894537833524, + -1.9347660067551158, + 156.38152100921548, + -1.7701584902029344e-17 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json index bb50333f2..0109e8914 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_5-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4692213184945 + "Etot": -463.4692213200619 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6430167885844417 + "Etot": 0.6430167885966869 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.13991006519449, - 9.71003561405161e-16, - -4.06580258746293, - 2.90098330807008e-08, - -4.078546301778231, - -1.7414189780938243e-07, - -4.234231647060804, - -7.540544514226555e-08, + -23.13991014166996, + 8.981056544103418e-16, + -4.065802651501039, + 3.147902692367224e-08, + -4.078546262559522, + -1.7311724648708894e-07, + -4.234231501761144, + -7.482956350034945e-08, 0.0, 0.0, 0.0, 0.0, - -4.06580258746293, - -2.90098330807008e-08, - -20.75303849511356, - -2.923154636920658e-17, - -3.743063771690532, - -1.8065248632504422e-07, - -3.8520870884111242, - -7.615599549630133e-08, + -4.065802651501039, + -3.147902692367224e-08, + -20.75303853843798, + 1.035224206996535e-15, + -3.7430638585736156, + -1.8088020546965533e-07, + -3.8520870904262545, + -7.685751447463546e-08, 0.0, 0.0, 0.0, 0.0, - -4.078546301778231, - 1.7414189780938243e-07, - -3.743063771690532, - 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-1.6277148090892624e-07, + -10.540618657564613, + 9.654948425532222e-16, 0.0, 0.0, 0.0, @@ -521,10 +521,10 @@ 0.0, 0.0, 0.0, - -0.1521247192374889, - 1.6098580736420845e-17, - -1.4896163537842775, - -1.2306953577180912e-06, + -0.15212471924103702, + 1.9149526432355863e-17, + -1.4896163537859466, + -1.2306968850766863e-06, 0.0, 0.0, 0.0, @@ -533,10 +533,10 @@ 0.0, 0.0, 0.0, - -1.4896163537842775, - 1.2306953577180912e-06, - 0.4736331135297499, - 4.6957080559077413e-17 + -1.4896163537859466, + 1.2306968850766863e-06, + 0.473633113539487, + 1.322652541647176e-16 ] ] }, @@ -548,50 +548,50 @@ ], "complex128", [ - -18.17251760112274, - 5.488960183023191e-16, - -3.7864385691338684, - 3.453078009743265e-08, - -3.777471543359342, - -1.563058638993095e-07, - -3.932990048052518, - -8.181250342292756e-08, + -18.17251766158558, + 6.088331711376744e-16, + -3.7864386412146422, + 3.7120953503650476e-08, + -3.777471498487811, + -1.5502666347814774e-07, + -3.9329898952463416, + -8.096528921325553e-08, 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json index 413adb2d1..ed4483824 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.2326 ] ], - "lambda_ii": 1.0456486384227301, + "lambda_ii": 1.045648091153579, "orbital_data": { "charge": [ [ @@ -244,84 +244,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -464.6990866800191 + "Etot": -464.69908667999437 }, { "iteration": 2, "eff iteration": 2, - "Etot": -464.961333204006 + "Etot": -464.9613332040526 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.01795741034573, - "delta_E": 0.2622465239870255 + "Etot": -465.01795741041997, + "delta_E": 0.262246524058469 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.0338789237352, - "delta_E": 0.056624206339780145 + "Etot": -465.0338789238103, + "delta_E": 0.05662420636723643 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.0388132576794, - "delta_E": 0.015921513389275607 + "Etot": -465.0388132577547, + "delta_E": 0.015921513390242423 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.0402404109458, - "delta_E": 0.004934333944347915 + "Etot": -465.04024041102144, + "delta_E": 0.004934333944637717 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.040609683553, - "delta_E": 0.001427153266349983 + "Etot": -465.0406096836284, + "delta_E": 0.0014271532666400022 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.04082690920313, - "delta_E": 0.00036927260732496633 + "Etot": -465.0408269092813, + "delta_E": 0.0003692726068416105 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.0409116947024, - "delta_E": 0.00021722565015234882 + "Etot": -465.0409116947826, + "delta_E": 0.00021722565285922844 }, { "iteration": 10, "eff 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null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json index af4005409..53548974a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -256,56 +256,56 @@ ], "complex128", [ - 183.94027971752422, - 1.6521479241894055e-16, + 183.94027971752425, + 1.4161267921623475e-16, 13.897545484699464, - -0.5290519550040146, + -0.5290519550040155, 8.947744356813471, - -0.7767449581429157, - 7.594712619608122, - 1.9134639940869627, - 6.2474528672859275, - 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-413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json index 2505c70b2..53c3de84e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-calc_alpha-orbital_6-pz_print.json @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.4692213184945 + "Etot": -463.4692213200619 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6430167885844417 + "Etot": 0.6430167885966869 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -23.13991006519449, - 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1.2306968850766863e-06, + 0.473633113539487, + 1.322652541647176e-16 ] ] }, @@ -380,50 +380,50 @@ ], "complex128", [ - -23.139910065194492, - 4.312985324865976e-16, - -4.06580258746293, - 2.900983289222773e-08, - -4.078546301778231, - -1.7414189749362872e-07, - -4.234231647060802, - -7.540544476842563e-08, + -23.139910141669954, + 6.445678973360621e-16, + -4.065802651501039, + 3.1479026503195535e-08, + -4.078546262559519, + -1.7311724604376216e-07, + -4.234231501761144, + -7.482956374811704e-08, 0.0, 0.0, 0.0, 0.0, - -4.06580258746293, - -2.900983289222773e-08, - -20.753038495113564, - 2.2704149961024937e-17, - -3.743063771690532, - -1.8065248610923417e-07, - -3.8520870884111216, - -7.615599517512678e-08, + -4.065802651501039, + -3.1479026503195535e-08, + -20.753038538437977, + 1.2688663801827932e-15, + -3.7430638585736156, + -1.8088020486933627e-07, + -3.8520870904262523, + -7.685751485101352e-08, 0.0, 0.0, 0.0, 0.0, - -4.078546301778231, - 1.7414189749362872e-07, - 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-1.627714805733637e-07, + -10.540618657564607, + 1.759158192896323e-15, 0.0, 0.0, 0.0, @@ -604,10 +604,10 @@ 0.0, 0.0, 0.0, - -0.1521247192375769, - 7.534135334470373e-17, - -1.489616353784281, - -1.230695357822011e-06, + -0.1521247192411145, + 1.8979720579464693e-17, + -1.4896163537859344, + -1.2306968851159774e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.489616353784281, - 1.230695357822011e-06, - 0.4736331135297622, - -6.087539826148481e-17 + -1.4896163537859344, + 1.2306968851159774e-06, + 0.47363311353945897, + 1.8531958931745513e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json index c2ab6b78c..bc5d877dd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-final-ki_final.json @@ -281,7 +281,7 @@ { "iteration": 1, "eff iteration": 1, - "Etot": 5.5469672202456115 + "Etot": 5.546967220245883 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -23.62324968619262, - 9.869294495441742e-16, - -3.7864385691338684, - 3.453078127523514e-08, - -3.7774715433593395, - -1.5630586443577342e-07, - -3.932990048052515, - -8.181250391005975e-08, + -23.623250039940636, + 9.889383311142542e-16, + -3.7864386412146507, + 3.712095351841372e-08, + -3.7774714984878086, + -1.5502666418582302e-07, + -3.9329898952463447, + -8.096528894817834e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864385691338684, - -3.453078127523514e-08, - -21.473997634329667, - -1.3107447486520784e-16, - -3.4464260038218018, - -1.6447086275359517e-07, - -3.5543321716264042, - -8.54873225025043e-08, + -3.7864386412146507, + 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-1.5502666393734193e-07, + -3.9329898952463394, + -8.096528891769982e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864385691338684, - -3.453078020436429e-08, - -16.29805208310806, - -8.311551951621627e-17, - -3.446426003821807, - -1.644708628239067e-07, - -3.5543321716264065, - -8.548732242143938e-08, + -3.7864386412146422, + -3.712095368977485e-08, + -16.298052122933733, + 9.732658575026505e-16, + -3.4464260931484594, + -1.644235252966174e-07, + -3.5543321724357297, + -8.589907289854935e-08, 0.0, 0.0, 0.0, 0.0, - -3.7774715433593395, - 1.5630586455265647e-07, - -3.446426003821807, - 1.644708628239067e-07, - -10.464354583504088, - 2.086418739990656e-16, - -3.2968845631499293, - 1.6304069979998197e-07, + -3.777471498487811, + 1.5502666393734193e-07, + -3.4464260931484594, + 1.644235252966174e-07, + -10.464354581401311, + 4.127313125051639e-17, + -3.2968845150354, + 1.6277148090892624e-07, 0.0, 0.0, 0.0, 0.0, - -3.932990048052518, - 8.181250374504292e-08, - -3.5543321716264065, - 8.548732242143938e-08, - -3.2968845631499293, - -1.6304069979998197e-07, - -10.540618755751673, - 1.3417931096053206e-15, + -3.9329898952463394, + 8.096528891769982e-08, + -3.5543321724357297, + 8.589907289854935e-08, + -3.2968845150354, + -1.6277148090892624e-07, + -10.540618657564613, + 9.654948425532222e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.1521247192374889, - 1.6098580736420845e-17, - -1.4896163537842775, - -1.2306953577180912e-06, + -0.15212471924103702, + 1.9149526432355863e-17, + -1.4896163537859466, + -1.2306968850766863e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4896163537842775, - 1.2306953577180912e-06, - 0.4736331135297499, - 4.6957080559077413e-17 + -1.4896163537859466, + 1.2306968850766863e-06, + 0.473633113539487, + 1.322652541647176e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -18.17251760112274, - 5.488960183023191e-16, - -3.7864385691338684, - 3.453078009743265e-08, - -3.777471543359342, - -1.563058638993095e-07, - -3.932990048052518, - 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-3.2968845150354, + 1.627714805733637e-07, 0.0, 0.0, 0.0, 0.0, - -3.932990048052518, - 8.181250342292756e-08, - -3.5543321716264065, - 8.548732213556845e-08, - -3.2968845631499293, - -1.6304070028466634e-07, - -10.540618755751675, - 1.5860038626726263e-15, + -3.9329898952463416, + 8.096528921325553e-08, + -3.5543321724357297, + 8.589907310706643e-08, + -3.2968845150354, + -1.627714805733637e-07, + -10.540618657564607, + 1.759158192896323e-15, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.1521247192375769, - 7.534135334470373e-17, - -1.489616353784281, - -1.230695357822011e-06, + -0.1521247192411145, + 1.8979720579464693e-17, + -1.4896163537859344, + -1.2306968851159774e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.489616353784281, - 1.230695357822011e-06, - 0.4736331135297622, - -6.087539826148481e-17 + -1.4896163537859344, + 1.2306968851159774e-06, + 0.47363311353945897, + 1.8531958931745513e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5678682054877319, - 0.5855545341773003, - 0.5218167999957263, - 0.5221063644987645, - 0.4649089951813309, - 0.556768820275999 + 0.5678682350904526, + 0.5855545346454448, + 0.5218167998092096, + 0.5221063653336827, + 0.46490899518297374, + 0.5567688202698307 ], [ - 0.5678682054877319, - 0.5855545341773003, - 0.5218167999957263, - 0.5221063644987645, - 0.4649089951813309, - 0.556768820275999 + 0.5678682350904526, + 0.5855545346454448, + 0.5218167998092096, + 0.5221063653336827, + 0.46490899518297374, + 0.5567688202698307 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json index 6f62a6c3b..1e0976be1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_dummy.json @@ -246,37 +246,37 @@ "complex128", [ 183.76963905932615, - 0.0, - 13.721947978724625, - -0.5264617414201288, + -1.475132075169112e-16, + 13.721947978724632, + -0.5264617414201257, 8.825355485558756, - -0.7820536342579943, + -0.7820536342579956, 7.499902360367415, - 1.9165655749447856, - 13.721947978724625, - 0.5264617414201288, - 162.86590658811986, - -1.475132075169112e-16, - 4.93106698303406, - 0.11607580798673768, - 3.544462789539189, - 0.19057226947120195, + 1.916565574944786, + 13.721947978724632, + 0.5264617414201257, + 162.8659065881199, + 9.440845281082317e-17, + 4.931066983034065, + 0.11607580798673592, + 3.544462789539192, + 0.19057226947120232, 8.825355485558756, - 0.7820536342579943, - 4.93106698303406, - -0.11607580798673768, - 156.42141390292534, - 5.074454338581746e-16, - 1.905140772858559, - -0.19967968968862732, + 0.7820536342579956, + 4.931066983034065, + -0.11607580798673592, + 156.4214139029253, + 3.6288249049160144e-16, + 1.9051407728585579, + -0.19967968968862757, 7.499902360367415, - -1.9165655749447856, - 3.544462789539189, - -0.19057226947120195, - 1.905140772858559, - 0.19967968968862732, - 157.12048678211292, - 9.794876979122903e-16 + -1.916565574944786, + 3.544462789539192, + -0.19057226947120232, + 1.9051407728585579, + 0.19967968968862757, + 157.12048678211295, + 1.6521479241894055e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.80775707952836, - 3.4223064143923395e-16, - 12.940538081511368, - 1.0883392780754397, - 9.39160454171247, - 0.2989177619002577, - 7.361777006559132, - 0.9270652017762597, - 12.940538081511368, - -1.0883392780754397, + 183.80775707952833, + 2.5962324522976375e-16, + 12.940538081511365, + 1.0883392780754413, + 9.391604541712464, + 0.29891776190025743, + 7.361777006559138, + 0.9270652017762626, + 12.940538081511365, + -1.0883392780754413, 163.81150724004422, - 2.5372271692908727e-16, - 5.433857145770804, - 0.7310491671528312, - 3.719227759210243, - -1.478892694023455, - 9.39160454171247, - -0.2989177619002577, - 5.433857145770804, - -0.7310491671528312, - 159.67481593053955, - 4.484401508514102e-16, - 2.4705976688281868, - -0.0714229225687555, - 7.361777006559132, - -0.9270652017762597, - 3.719227759210243, - 1.478892694023455, - 2.4705976688281868, - 0.0714229225687555, - 156.5695841991302, - -1.1801056601352897e-16 + 1.8881690562164635e-16, + 5.433857145770807, + 0.7310491671528314, + 3.7192277592102463, + -1.478892694023458, + 9.391604541712464, + -0.29891776190025743, + 5.433857145770807, + -0.7310491671528314, + 159.6748159305395, + 4.1893750934802778e-16, + 2.4705976688281854, + -0.07142292256875243, + 7.361777006559138, + -0.9270652017762626, + 3.7192277592102463, + 1.478892694023458, + 2.4705976688281854, + 0.07142292256875243, + 156.56958419913016, + -6.608591696757622e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json index 505d3335a..72c26ee13 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-dft_init.json @@ -277,38 +277,38 @@ { "iteration": 2, "eff iteration": 2, - "Etot": -465.48074762334625 + "Etot": -465.4807476233464 }, { "iteration": 3, "eff iteration": 3, "Etot": -465.4807476539873, - "delta_E": 2.3289910944561866e-07 + "delta_E": 2.3289939946838743e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.4807476650593, - "delta_E": 3.0641292034253566e-08 + "Etot": -465.4807476650604, + "delta_E": 3.0641098685743773e-08 }, { "iteration": 5, "eff iteration": 5, "Etot": -465.4807476677573, - "delta_E": 1.1071909154322285e-08 + "delta_E": 1.1072875896879123e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.4807476684319, - "delta_E": 2.6978884532138535e-09 + "Etot": -465.48074766843246, + "delta_E": 2.6969217106570707e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6427981725917767 + "Etot": 0.642803502250156 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -18.171769360885136, - 1.1706844789020526e-15, - -3.7864245663506138, - 3.452492800642139e-08, - -3.777436992109369, - -1.5630886810219815e-07, - -3.9329551560820435, - -8.180730593737782e-08, + -18.171766179642812, + 1.3393634829117514e-15, + -3.786424769307828, + 3.711501609864378e-08, + -3.7774368636208697, + -1.5502953062807577e-07, + -3.9329548946276276, + -8.09599776536793e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864245663506138, - -3.452492800642139e-08, - -16.297401765105807, - 2.496776844635324e-16, - -3.446384388514897, - -1.6447215824607425e-07, - -3.5542909836674568, - -8.548763840250798e-08, + -3.786424769307828, + -3.711501609864378e-08, + -16.297398701286482, + 1.0389241581351184e-15, + -3.4463843256404223, + -1.6442461984278226e-07, + -3.5542908276103176, + -8.589921325651362e-08, 0.0, 0.0, 0.0, 0.0, - -3.777436992109369, - 1.5630886810219815e-07, - -3.446384388514897, - 1.6447215824607425e-07, - -10.463442489991415, - 1.4245666652535559e-15, - -3.296815364031633, - 1.6305125344090843e-07, + -3.7774368636208697, + 1.5502953062807577e-07, + -3.4463843256404223, + 1.6442461984278226e-07, + -10.46343850460783, + 8.558372996993822e-16, + -3.296815057503987, + 1.6278201822640436e-07, 0.0, 0.0, 0.0, 0.0, - -3.9329551560820435, - 8.180730593737782e-08, - -3.5542909836674568, - 8.548763840250798e-08, - -3.296815364031633, - -1.6305125344090843e-07, - -10.539699009270754, - 4.439017608054477e-16, + -3.9329548946276276, + 8.09599776536793e-08, + -3.5542908276103176, + 8.589921325651362e-08, + -3.296815057503987, + -1.6278201822640436e-07, + -10.539694966663752, + -2.3241926267585196e-16, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.15229635910423275, - -2.455130631198743e-17, - -1.489678344053248, - -1.2310918688287873e-06, + -0.1522948581765869, + 7.539884063901497e-17, + -1.4896784172170192, + -1.2310921702154893e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.489678344053248, - 1.2310918688287873e-06, - 0.473695445400152, - -6.198219749244511e-17 + -1.4896784172170192, + 1.2310921702154893e-06, + 0.4736966093018423, + 1.2758559933445698e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -18.171769360885143, - 1.8972064910497918e-15, - -3.7864245663506138, - 3.452492891131523e-08, - -3.777436992109369, - -1.5630886810116853e-07, - -3.9329551560820457, - -8.180730642659599e-08, + -18.171766179642816, + 9.87211630930866e-16, + -3.786424769307831, + 3.7115015339733275e-08, + -3.7774368636208697, + -1.5502953002180236e-07, + -3.9329548946276276, + -8.09599776561665e-08, 0.0, 0.0, 0.0, 0.0, - -3.7864245663506138, - -3.452492891131523e-08, - -16.297401765105807, - 2.909681811986067e-16, - -3.4463843885148937, - -1.6447215843074665e-07, - -3.55429098366746, - -8.548763921290078e-08, + -3.786424769307831, + -3.7115015339733275e-08, + -16.297398701286493, + 7.177083640236466e-16, + -3.446384325640425, + -1.644246191314808e-07, + -3.5542908276103176, + -8.589921200979005e-08, 0.0, 0.0, 0.0, 0.0, - -3.777436992109369, - 1.5630886810116853e-07, - -3.4463843885148937, - 1.6447215843074665e-07, - -10.463442489991412, - 7.71109986358815e-16, - -3.296815364031633, - 1.6305125213644992e-07, + -3.7774368636208697, + 1.5502953002180236e-07, + -3.446384325640425, + 1.644246191314808e-07, + -10.46343850460783, + 1.014475221523416e-15, + -3.296815057503987, + 1.6278201839567389e-07, 0.0, 0.0, 0.0, 0.0, - -3.9329551560820457, - 8.180730642659599e-08, - -3.55429098366746, - 8.548763921290078e-08, - -3.296815364031633, - -1.6305125213644992e-07, - -10.539699009270764, - -1.3669835962996715e-16, + -3.9329548946276276, + 8.09599776561665e-08, + -3.5542908276103176, + 8.589921200979005e-08, + -3.296815057503987, + -1.6278201839567389e-07, + -10.539694966663752, + 2.285926549182048e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.15229635910433553, - -2.1304287076214797e-18, - -1.4896783440532646, - -1.231091868784867e-06, + -0.1522948581767739, + 1.3253049702930795e-17, + -1.489678417217086, + -1.2310921701686325e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4896783440532646, - 1.231091868784867e-06, - 0.47369544540017894, - 3.36772004509708e-17 + -1.489678417217086, + 1.2310921701686325e-06, + 0.47369660930179797, + 1.9246259946855479e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-pw2wan.json index 6a17b6f82..9ce5ff70a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-w2kcp.json index 459ca52f3..40d41af61 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json index 575630a24..331422049 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann_preproc.json index c1a642cc8..f16fd6002 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-pw2wan.json index c2ee3e26f..3e184e873 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-w2kcp.json index 0714d5fbd..45767250d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann.json index f38d6b0a8..c374f4d06 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann_preproc.json index 184098c8a..ed6467104 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json index 132c1e984..2c1ef08cd 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json index b3735915e..84e0b12ce 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json index 069280072..7f356588d 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_7-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.297260180835936, - 0.02227603985169635, - 0.0038626135272956208, - 0.007077628432120948, - 0.0008678639124566305, - 8.283062135148738e-05, - 0.0002703600373413505, - 0.24197410613977224, - 7.539513125335955e-05, - 0.0014588533882070364, - 0.002126158360612594, - -0.0005548654537544193, - -0.00021647511116677646, - 0.0003931890122043565, - 0.17390647232864556, - 0.0025140138354851045, - 0.0023136737786495364, - -0.00036937930192556796, - -0.0005000240628129053, - -0.00013776549330382434, - 0.00018083767311888568, - 0.11613022695485697, - -0.0013992792502009097, - 0.0012658267292803248, - -0.0007262400045629812, - -0.00031641115702694847, - -7.32414330284222e-05, - 7.865984445051058e-05, - 0.08687399568425833, - 0.000593523272130556, - 0.0011330006554563514, - -0.0005690427514755641, - -0.00015917045686506424, - -3.343271096861912e-05, - 3.0669396464512174e-05, - 0.0652281512136325, - 8.496715952903606e-06, - 0.0006944203124123703, - -0.00039969784616166945, - -8.262451892676447e-05, - -1.5349009383837774e-05, - 1.1981059528515509e-05, - 0.1969704380771319, - 0.00762144602824782, - 0.0006742432693232277, - 0.0006728111991642105, - 0.0008872884428284822, - 0.0006363737119322076, - 0.0006172414233056881, - 0.14156239518965488, - 0.003738790265397732, - 0.0009964670249248669, - -6.979701429378668e-05, - 0.0006939166860805676, - 0.000397555120943619, - 0.0002859784871100142, - 0.09453169201535153, - 0.0031705301928684117, - 0.0005834972231507913, - -0.00019828061242944785, - 0.0004413534058437689, - 0.0002076563552498039, - 0.00012496992312719134, - 0.07071669469275774, - 0.0014037295159164825, - 0.0005031632529459649, - -0.0001608404074163975, - 0.0002304240737991249, - 9.271786464003046e-05, - 4.910463257780528e-05, - 0.05309666279783323, - 0.0009874078010564992, - 0.00031486829421158266, - -0.00011587301479944541, - 0.00012298416311232971, - 4.172036539609823e-05, - 1.9351583724912924e-05, - 0.10174070752680443, - 0.0021095943570791777, - 0.0015471474297359552, - 7.250188654150201e-05, - 0.0005516668527934844, - 0.0002501724579788809, - 0.00013289450333047695, - 0.06793980291491054, - 0.0013963745596248535, - 0.0008904062006546908, - 6.476785206858711e-05, - 0.0003511666421585027, - 0.00013152221094994162, - 5.8330334146446995e-05, - 0.05082399561238823, - 0.0007532104141118537, - 0.0007771610925817979, - 4.439500331540214e-05, - 0.00018288631430924207, - 5.921441454902349e-05, - 2.3062668214771564e-05, - 0.03816050182766676, - 0.0004843689323816007, - 0.00048355681926035325, - 2.7589267754368244e-05, 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"Etot": -465.6755830083356 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 6.049406464830214 + "Etot": 6.049406464812797 } ] }, @@ -296,50 +296,50 @@ ], "complex128", [ - -21.770062384038077, - 9.746874075480199e-16, - -3.983341887078603, - -1.317464599010684e-08, - -3.5973023558829476, - -1.8210093209916822e-07, - -3.659470751754377, - 1.6144211064586638e-07, + -21.77006243843234, + 1.61486895567651e-15, + -3.983341918349014, + -1.3273256401229855e-08, + -3.597302606631504, + -1.821854326435044e-07, + -3.659470496031542, + 1.6141263163448515e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078603, - 1.317464599010684e-08, - -21.10590606334849, - -4.879085997229159e-16, - -3.486840558135699, - -1.2954805149737427e-07, - -3.560716400970932, - 1.401420455500429e-07, + -3.983341918349014, + 1.3273256401229855e-08, + -21.10590608344298, + 8.932320193520566e-16, + -3.4868403917113078, + -1.2957154202869925e-07, + -3.5607165191218244, + 1.401495371902407e-07, 0.0, 0.0, 0.0, 0.0, - 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end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json index 236053cb9..1fbbb47ba 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.87592150356573, + "energy": -445.87592145186403, "odd_energy": 0.0, "homo_energy": 1.9593, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.1469 ] ], - "lambda_ii": -22.565887984902407, + "lambda_ii": -22.565888045736777, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.25184988372973 + "Etot": -443.2518498259248 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.5541061550694 + "Etot": -445.5541061019582 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.8176036450508, - "delta_E": 2.302256271339477 + "Etot": -445.81760359205657, + "delta_E": 2.3022562760333867 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.86427957443624, - "delta_E": 0.2634974899815645 + "Etot": -445.86427952127605, + "delta_E": 0.2634974900982497 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.8726901685812, - "delta_E": 0.04667592938550074 + "Etot": -445.87269011531896, + "delta_E": 0.046675929219609266 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.8749669990463, - "delta_E": 0.00841059414492178 + "Etot": -445.87496694573355, + "delta_E": 0.008410594042737047 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.87549708420033, - "delta_E": 0.002276830464905575 + "Etot": -445.87549703086927, + "delta_E": 0.0022768304146349653 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.8757636339107, - "delta_E": 0.0005300851541205388 + "Etot": -445.875763580557, + "delta_E": 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_2-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -446.47845432463777, + "energy": -446.478454311032, "odd_energy": 0.0, "homo_energy": 1.5316, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.0714 ] ], - "lambda_ii": -21.93272773079392, + "lambda_ii": -21.932727758077522, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -444.0096245185857 + "Etot": -444.00962449527157 }, { "iteration": 2, "eff iteration": 2, - "Etot": -446.18006103020184 + "Etot": -446.1800610144737 }, { "iteration": 3, "eff iteration": 3, - "Etot": -446.42588740443097, - "delta_E": 2.1704365116163165 + "Etot": -446.4258873900179, + "delta_E": 2.170436519202333 }, { "iteration": 4, "eff iteration": 4, - "Etot": -446.46849529965425, - "delta_E": 0.24582637422894424 + "Etot": -446.4684952855979, + "delta_E": 0.2458263755441004 }, { "iteration": 5, "eff 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"fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json index 6e56052ca..d3f51ba4e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_3-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.79250044997866, + "energy": -451.79250054793965, "odd_energy": 0.0, "homo_energy": 1.0075, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8365 ] ], - "lambda_ii": -16.532536001914693, + "lambda_ii": -16.532535936151962, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.4062692086537 + "Etot": -448.40626933561276 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.31071476989916 + "Etot": -451.31071487139815 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.70479067296174, - "delta_E": 2.9044455612454803 + "Etot": -451.70479076979456, + "delta_E": 2.9044455357851486 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.7743632220182, - "delta_E": 0.3940759030625513 + "Etot": -451.7743633184322, + "delta_E": 0.39407589839656093 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.7868682176778, - "delta_E": 0.06957254905631322 + "Etot": -451.7868683142099, + "delta_E": 0.06957254863771233 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.7907421655709, - "delta_E": 0.012504995659553483 + "Etot": -451.7907422621564, + "delta_E": 0.012504995777496055 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.79169330247066, - "delta_E": 0.0038739478932940438 + 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-3.7800937570005773, + 4.923516514625428e-09, + -22.52311177578669, + 3.2246599645600203e-16, + -4.097567180665738, + -1.6747720484048388e-07, + -3.1578720405174794, + 1.3177632384340432e-07, + -4.166734432449365, + 1.826310861160956e-07, + -4.097567180665738, + 1.6747720484048388e-07, + -22.467929915290778, + 1.4470509949654642e-15, + -4.196061517708815, + 2.858594764665685e-07, + -3.2286333346619394, + -1.4877369920994032e-07, + -3.1578720405174794, + -1.3177632384340432e-07, + -4.196061517708815, + -2.858594764665685e-07, + -17.377386242782233, + 1.2264221985338883e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json index 6d637db0c..d9809c160 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.83970031233184, + "energy": -451.83970027967814, "odd_energy": 0.0, "homo_energy": -14.6063, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.8781 ] ], - "lambda_ii": -16.46638030437348, + "lambda_ii": -16.466380326547277, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.4612664154763 + "Etot": -448.4612663650112 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.35979137780413 + "Etot": -451.3597913410841 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.7521908133238, - "delta_E": 2.898524962327859 + "Etot": -451.75219078022826, + "delta_E": 2.898524976072873 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.8215133556811, - "delta_E": 0.3923994355195576 + "Etot": -451.8215133229022, + "delta_E": 0.39239943914424996 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.8340367504936, - "delta_E": 0.069322542357279 + "Etot": -451.8340367175236, + "delta_E": 0.06932254267398413 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.83793290431225, - "delta_E": 0.012523394812459178 + "Etot": -451.8379328712109, + "delta_E": 0.012523394621140837 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.83923282792483, - "delta_E": 0.003896153818721511 + "Etot": -451.8392327947867, + "delta_E": 0.0038961536875346133 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.83950157843776, - "delta_E": 0.0012999236125535245 + "Etot": -451.83950154529185, + "delta_E": 0.0012999235758173126 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.8396300657787, - "delta_E": 0.0002687505129647397 + "Etot": -451.8396300326535, + "delta_E": 0.00026875050513412523 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.8396810624032, - "delta_E": 0.00012848734081262952 + "Etot": -451.8396810292919, + "delta_E": 0.0001284873614042456 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.8396910990231, - "delta_E": 5.099662462524452e-05 + "Etot": -451.8396910659159, + "delta_E": 5.099663844966156e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.83969638163956, - "delta_E": 1.0036619813225157e-05 + "Etot": -451.83969634853304, + "delta_E": 1.0036624066892356e-05 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.83969937353453, - "delta_E": 5.282616499905713e-06 + "Etot": -451.83969934042113, + "delta_E": 5.2826170799514635e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -451.8397001884025, - "delta_E": 2.9918948763024413e-06 + "Etot": -451.839700155287, + "delta_E": 2.9918883024530595e-06 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -22.371215043208945, - -3.1017481227687783e-16, - -3.9524397929674353, - -1.6714775001306603e-08, - -3.376314507171108, - -1.811077631498215e-07, - -4.070554402367597e-05, - 1.8076733836993998e-12, - -3.9524397929674353, - 1.6714775001306603e-08, - -21.811210892113493, - 3.309855166853934e-16, - -3.2888987170862545, - -1.343030031650013e-07, - -3.979039823361039e-05, - 1.6347208292112411e-12, - -3.376314507171108, - 1.811077631498215e-07, - -3.2888987170862545, - 1.343030031650013e-07, - -16.549168850297995, - -1.9437052938828797e-17, - -4.116334674230782e-05, - 3.0510082721345076e-12, - -4.070554402367597e-05, - -1.8076733836993998e-12, - -3.979039823361039e-05, - -1.6347208292112411e-12, - -4.116334674230782e-05, - -3.0510082721345076e-12, - -0.00016466380304373487, - 1.2078429439878352e-20 + -22.371215075555938, + 3.0390895604733743e-16, + -3.9524398231563924, + -1.6817368237557698e-08, + -3.3763147600370043, + -1.812246792054184e-07, + -4.070554160771631e-05, + 1.8080286200655744e-12, + -3.9524398231563924, + 1.6817368237557698e-08, + -21.811210877672465, + -1.097545217134877e-15, + -3.2888985424071513, + -1.3435745196181932e-07, + -3.979039930915201e-05, + 1.635425745172341e-12, + -3.3763147600370043, + 1.812246792054184e-07, + -3.2888985424071513, + 1.3435745196181932e-07, + -16.54916874824955, + 1.0240326530181297e-15, + -4.1163346319293635e-05, + 3.0520168017227498e-12, + -4.070554160771631e-05, + -1.8080286200655744e-12, + -3.979039930915201e-05, + -1.635425745172341e-12, + -4.1163346319293635e-05, + -3.0520168017227498e-12, + -0.00016466380326547283, + -1.3561948951152546e-21 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -23.090566994513964, - 2.0010609121284573e-17, - -3.783231454117912, - -1.2416931676134598e-08, - -3.180157643138963, - -1.7802447891321647e-07, - -4.227484104439603, - 1.532100311163046e-07, - -3.783231454117912, - 1.2416931676134598e-08, - -22.540692407568592, - 1.0939878250325195e-15, - -3.0977718926540376, - -1.3907307825750824e-07, - -4.16418831603092, - 1.5346434764241326e-07, - -3.180157643138963, - 1.7802447891321647e-07, - -3.0977718926540376, - 1.3907307825750824e-07, - -17.4256281346837, - -1.4218124971517842e-15, - -4.230808940704513, - 3.630747157057714e-07, - -4.227484104439603, - -1.532100311163046e-07, - -4.16418831603092, - -1.5346434764241326e-07, - -4.230808940704513, - -3.630747157057714e-07, - -22.423740550747947, - 8.419499258724073e-16 + -23.090567023719892, + 6.093735353853716e-16, + -3.7832314778686276, + -1.2519791164318792e-08, + -3.180157883319467, + -1.7814358365649707e-07, + -4.227483908186592, + 1.5357573482915644e-07, + -3.7832314778686276, + 1.2519791164318792e-08, + -22.540692390034504, + 2.4920558637782995e-16, + -3.097771714943107, + -1.3912899167044195e-07, + -4.164188386486372, + 1.5390025676967043e-07, + -3.180157883319467, + 1.7814358365649707e-07, + -3.097771714943107, + 1.3912899167044195e-07, + -17.425628039411155, + 8.816562076035513e-16, + -4.230808874186709, + 3.633802722290334e-07, + -4.227483908186592, + -1.5357573482915644e-07, + -4.164188386486372, + -1.5390025676967043e-07, + -4.230808874186709, + -3.633802722290334e-07, + -22.42374059048973, + 1.5428133253273941e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json index ce8f52966..6cc9a2413 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -5.9676 ] ], - "lambda_ii": -0.8432015017086123, + "lambda_ii": -0.8432015011802068, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.3315642613963 + "Etot": -466.33156426139766 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.43232260159897 + "Etot": -466.43232260161204 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.4553337268456, - "delta_E": 0.10075834020258317 + "Etot": -466.4553337268748, + "delta_E": 0.10075834021437659 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.461857064399, - "delta_E": 0.023011125246623226 + "Etot": -466.4618570644344, + "delta_E": 0.023011125262768013 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.46377832175517, - "delta_E": 0.006523337553308028 + "Etot": -466.4637783217927, + "delta_E": 0.006523337559688281 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.46433507902606, - "delta_E": 0.0019212573561829386 + "Etot": -466.4643350790649, + "delta_E": 0.0019212573582130983 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.46447264392265, - "delta_E": 0.0005567572709378123 + "Etot": -466.4644726439613, + "delta_E": 0.0005567572721945973 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.4645576743467, - "delta_E": 0.0001375648966151781 + "Etot": -466.4645576743875, + "delta_E": 0.00013756489642183033 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.4645916097936, - "delta_E": 8.503042404422434e-05 + "Etot": -466.464591609836, + "delta_E": 8.503042626773182e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.46460053304577, - "delta_E": 3.39354469948986e-05 + "Etot": -466.464600533088, + "delta_E": 3.39354484450123e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.46460382863285, - "delta_E": 8.923252089574756e-06 + "Etot": -466.46460382867394, + "delta_E": 8.923251896226445e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.4646057538448, - "delta_E": 3.2955870930673547e-06 + "Etot": -466.46460575388693, + "delta_E": 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1.7913276799528962e-07, + -3.5100139221871705, + 1.3004152950486814e-07, + -9.786322342281546, + -5.491317803588733e-16, + -3.778967625722516, + 2.7829130452583e-07, + -3.5884384072319504, + -1.5436200899641286e-07, + -3.571697971618901, + -1.382911226417939e-07, + -3.778967625722516, + -2.7829130452583e-07, + -9.709762145276878, + 6.214811679120566e-16 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json index 54c74058f..80662e018 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.89735072750193, - 4.3663909425005725e-16, - 13.843784941507488, - -0.5461231678335821, + 5.664507168649392e-16, + 13.843784941507495, + -0.5461231678335824, 8.98420772079652, - -0.8014289792136536, - 7.634781065386363, - 1.8553410647284598, - 6.204443717834541, - -1.0904494909108757, - 13.843784941507488, - 0.5461231678335821, - 162.71761699170088, - -1.1801056601352897e-17, - 4.957657405481626, - 0.07790918673855948, - 3.586039095341346, - 0.2166363724811575, - 2.2935423744664662, - -0.4025266282664237, + -0.8014289792136542, + 7.634781065386366, + 1.8553410647284603, + 6.204443717834535, + -1.0904494909108744, + 13.843784941507495, + 0.5461231678335824, + 162.71761699170094, + 8.850792451014671e-17, + 4.957657405481629, + 0.07790918673855864, + 3.586039095341349, + 0.2166363724811577, + 2.2935423744664654, + -0.402526628266427, 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-0.058044016989422846, + 6.204443717834535, + 1.0904494909108744, + 2.2935423744664654, + 0.402526628266427, + 1.0190533034567546, + 1.2165643502264831, + 2.3593477928619806, + 0.058044016989422846, 157.82806541702763, - 5.664507168649392e-16 + 6.018538866689977e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.4993268660746, - 8.378750186960558e-16, + 7.080633960811739e-16, 14.575441193447533, - 0.5322373030833658, + 0.5322373030833666, 9.373861624496845, - -0.9312144687998816, - 7.112119196908481, - 0.48493275127758334, + -0.9312144687998819, + 7.112119196908482, + 0.4849327512775836, 14.575441193447533, - -0.5322373030833658, - 163.53131170570228, - 4.484401508514102e-16, + -0.5322373030833666, + 163.53131170570225, + 3.540316980405868e-17, 4.916758439121883, - 0.4629032072238769, + 0.4629032072238766, 3.824420167340007, - -0.16582257554967622, + -0.16582257554967605, 9.373861624496845, - 0.9312144687998816, + 0.9312144687998819, 4.916758439121883, - -0.4629032072238769, + -0.4629032072238766, 157.9869640032137, - 2.5962324522976375e-16, - 2.8311698734130664, - 1.934472074004064, - 7.112119196908481, - -0.48493275127758334, + 1.4161267921623475e-16, + 2.831169873413069, + 1.9344720740040648, + 7.112119196908482, + -0.4849327512775836, 3.824420167340007, - 0.16582257554967622, - 2.8311698734130664, - -1.934472074004064, - 156.28629887763756, - -2.7732483013179303e-16 + 0.16582257554967605, + 2.831169873413069, + -1.9344720740040648, + 156.2862988776377, + -4.425396225507337e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json index c13a64633..69441b37e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.54512730805624, - "odd_energy": 2.1304557013814454, + "energy": -463.54512731349854, + "odd_energy": 2.1304556959391685, "homo_energy": -11.4161, "lumo_energy": -1.5077, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.5451273075386 + "Etot": -463.54512731278146 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.1132684227115646 + "Etot": -0.11326842271591842 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -20.910730557070497, - 7.998737450639557e-16, - -4.266374421567826, - -1.948914416617715e-08, - -3.8748350063940595, - -1.811631788169745e-07, - -3.936988918874479, - 1.7629960447754863e-07, + -20.91073061718223, + 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+ 0.15440878308748504, + 5.592665607569087e-16 ] ] } @@ -465,50 +465,50 @@ ], "complex128", [ - -16.41521826719842, - 6.203511213842459e-16, - -3.983341887078603, - -1.3174645093454131e-08, - -3.5973023558829555, - -1.8210093277206382e-07, - -3.6594707517543825, - 1.6144211071685743e-07, + -16.415218316110153, + 8.840414238710616e-16, + -3.983341918349011, + -1.3273256014655882e-08, + -3.597302606631504, + -1.8218543371953172e-07, + -3.659470496031542, + 1.6141263294937349e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078603, - 1.3174645093454131e-08, - -15.894608082591178, - -5.660234786764811e-16, - -3.486840558135702, - -1.295480516669137e-07, - -3.560716400970935, - 1.4014204779541134e-07, + -3.983341918349011, + 1.3273256014655882e-08, + -15.894608097727382, + 1.3740838398653398e-15, + -3.4868403917113078, + -1.2957154200661805e-07, + -3.560716519121816, + 1.401495361989198e-07, 0.0, 0.0, 0.0, 0.0, - -3.5973023558829555, - 1.8210093277206382e-07, - -3.486840558135702, - 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-1.4680576087736763, - 7.969335062550375e-06, + -0.21104299444547903, + 5.0574053267559386e-17, + -1.4680576087729567, + 7.969336196307861e-06, 0.0, 0.0, 0.0, @@ -616,10 +616,10 @@ 0.0, 0.0, 0.0, - -1.4680576087736763, - -7.969335062550375e-06, - 0.15440878309195505, - -1.5013187306905314e-16 + -1.4680576087729567, + -7.969336196307861e-06, + 0.15440878308748504, + 5.592665607569087e-16 ] ] } @@ -682,5 +682,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json index 8da15f5ab..0710e8ea2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.1832 ] ], - "lambda_ii": 0.5841882207766059, + "lambda_ii": 0.5841882207611286, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.2450036650573 + "Etot": -465.24500366506845 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.4967709343113 + "Etot": -465.4967709342705 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.55336170578437, - "delta_E": 0.25176726925409626 + "Etot": -465.5533617057202, + "delta_E": 0.25176726920227765 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.56940336419217, - "delta_E": 0.05659077147295074 + "Etot": -465.5694033641247, + "delta_E": 0.05659077144955439 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.5742063996845, - "delta_E": 0.01604165840771553 + "Etot": -465.5742063996143, + "delta_E": 0.016041658404525268 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.57560542498993, - "delta_E": 0.004803035492417305 + "Etot": -465.57560542492274, + "delta_E": 0.004803035489517115 }, { "iteration": 7, "eff iteration": 7, - "Etot": -465.5760945414717, - "delta_E": 0.0013990253054276937 + "Etot": -465.5760945414047, + "delta_E": 0.0013990253084245922 }, { "iteration": 8, "eff iteration": 8, - "Etot": -465.5762515777122, - "delta_E": 0.0004891164817847912 + "Etot": -465.5762515776444, + "delta_E": 0.0004891164820748101 }, { "iteration": 9, "eff iteration": 9, - "Etot": -465.5762911656505, - "delta_E": 0.00015703624048896546 + "Etot": -465.57629116558286, + "delta_E": 0.00015703623961889506 }, { "iteration": 10, "eff iteration": 10, - "Etot": -465.57631017560414, - "delta_E": 3.958793832695983e-05 + "Etot": -465.57631017553774, + "delta_E": 3.9587938520310315e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -465.5763187563377, - "delta_E": 1.900995361425708e-05 + "Etot": -465.5763187562699, + "delta_E": 1.9009954871022462e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -465.576320375642, - "delta_E": 8.580733558244326e-06 + "Etot": -465.5763203755737, + "delta_E": 8.580732204804787e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -465.57632239326216, - "delta_E": 1.6193042234308605e-06 + "Etot": -465.5763223931936, + "delta_E": 1.6193036433853283e-06 } ], "empty": [] @@ -330,56 +330,56 @@ ], "complex128", [ - -14.6701957613163, - 8.755093437707909e-16, - -3.866680107838591, - -1.3822011157702396e-08, - -3.617309900757364, - -1.8179324713456713e-07, - -3.676417561809176, - 1.661703700833724e-07, - -0.0019247983708927001, - -9.777368407752797e-07, - -3.866680107838591, - 1.3822011157702396e-08, - -13.28315913712584, - 1.0224353885784606e-17, - -3.403924681377578, - -1.274286318024225e-07, - -3.466934301499161, - 1.324276891932758e-07, - -0.0633159341355476, - 3.7344482796818436e-07, - -3.617309900757364, - 1.8179324713456713e-07, - -3.403924681377578, - 1.274286318024225e-07, - -9.133218508538338, - 1.2097435340835513e-15, - -3.811338390991798, - 2.7761823193558893e-07, - -0.06657750885732014, - 5.875352032246433e-07, - -3.676417561809176, - -1.661703700833724e-07, - -3.466934301499161, - -1.324276891932758e-07, - -3.811338390991798, - -2.7761823193558893e-07, - -9.089234602628165, - 8.449389950718419e-16, - -0.05665383935107014, - -1.3756321295306042e-08, - -0.0019247983708927001, - 9.777368407752797e-07, - -0.0633159341355476, - -3.7344482796818436e-07, - -0.06657750885732014, - -5.875352032246433e-07, - -0.05665383935107014, - 1.3756321295306042e-08, - 0.5841882207766059, - -1.1548328590183481e-16 + -14.670195808765717, + 7.350203003149388e-16, + -3.8666801346856987, + -1.4031685757964152e-08, + -3.6173101572519415, + -1.818770402395704e-07, + -3.6764173007213437, + 1.6614051719865228e-07, + -0.0019247981733769494, + -9.777226685280978e-07, + -3.8666801346856987, + 1.4031685757964152e-08, + -13.283159152476538, + -6.517043518197897e-17, + -3.4039245361901345, + 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-1.6078055291630692e-08, - -3.5990440995603494, - -1.818644426328129e-07, - -3.658557867470297, - 1.6111440870705847e-07, - -3.9511695713383976, - 1.6078055291630692e-08, - -12.640526326555154, - 1.5083613181464201e-15, - -3.410466902716199, - -1.2826992976775813e-07, - -3.4757040507186083, - 1.3048319632453351e-07, - -3.5990440995603494, - 1.818644426328129e-07, - -3.410466902716199, - 1.2826992976775813e-07, - -8.964179834340369, - 1.034874972809031e-15, - -3.761365960465093, - 2.747291480654973e-07, - -3.658557867470297, - -1.6111440870705847e-07, - -3.4757040507186083, - -1.3048319632453351e-07, - -3.761365960465093, - -2.747291480654973e-07, - -8.92743266977778, - 8.039651567659744e-16 + -14.551321305883567, + 1.109872190193388e-15, + -3.951169595732122, + -1.6344651045905953e-08, + -3.599044354397101, + -1.819584878873203e-07, + -3.6585576077475728, + 1.610751305391363e-07, + -3.951169595732122, + 1.6344651045905953e-08, + -12.640526341110979, + -1.5195502386035123e-16, + -3.4104667767969077, + -1.2820289457739776e-07, + -3.475704139146381, + 1.3057994789815992e-07, + -3.599044354397101, + 1.819584878873203e-07, + -3.4104667767969077, + 1.2820289457739776e-07, + -8.964179735315565, + 4.698410904106996e-16, + -3.7613659332183316, + 2.7475308884117066e-07, + -3.6585576077475728, + -1.610751305391363e-07, + -3.475704139146381, + -1.3057994789815992e-07, + -3.7613659332183316, + -2.7475308884117066e-07, + -8.92743270576637, + 8.995934645272181e-17 ] ] } @@ -487,5 +487,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json index e10d1acb8..67aa77c9a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.89735072750193, - 4.3663909425005725e-16, - 13.843784941507488, - -0.5461231678335821, + 5.664507168649392e-16, + 13.843784941507495, + -0.5461231678335824, 8.98420772079652, - -0.8014289792136536, - 7.634781065386363, - 1.8553410647284598, - 6.204443717834541, - -1.0904494909108757, - 13.843784941507488, - 0.5461231678335821, - 162.71761699170088, - -1.1801056601352897e-17, - 4.957657405481626, - 0.07790918673855948, - 3.586039095341346, - 0.2166363724811575, - 2.2935423744664662, - -0.4025266282664237, + -0.8014289792136542, + 7.634781065386366, + 1.8553410647284603, + 6.204443717834535, + -1.0904494909108744, + 13.843784941507495, + 0.5461231678335824, + 162.71761699170094, + 8.850792451014671e-17, + 4.957657405481629, + 0.07790918673855864, + 3.586039095341349, + 0.2166363724811577, + 2.2935423744664654, + -0.402526628266427, 8.98420772079652, - 0.8014289792136536, - 4.957657405481626, - -0.07790918673855948, + 0.8014289792136542, + 4.957657405481629, + -0.07790918673855864, 156.1903318221613, - 5.015449055574982e-16, - 1.837445289012442, - -0.22292423563457278, - 1.0190533034567548, - -1.2165643502264825, - 7.634781065386363, - -1.8553410647284598, - 3.586039095341346, - -0.2166363724811575, - 1.837445289012442, - 0.22292423563457278, + 3.1272799993585187e-16, + 1.8374452890124429, + -0.22292423563457373, + 1.0190533034567546, + -1.2165643502264831, + 7.634781065386366, + -1.8553410647284603, + 3.586039095341349, + -0.2166363724811577, + 1.8374452890124429, + 0.22292423563457373, 156.82984301629796, - 6.726602262771151e-16, - 2.35934779286198, - -0.058044016989420945, - 6.204443717834541, - 1.0904494909108757, - 2.2935423744664662, - 0.4025266282664237, - 1.0190533034567548, - 1.2165643502264825, - 2.35934779286198, - 0.058044016989420945, + 1.8881690562164635e-16, + 2.3593477928619806, + -0.058044016989422846, + 6.204443717834535, + 1.0904494909108744, + 2.2935423744664654, + 0.402526628266427, + 1.0190533034567546, + 1.2165643502264831, + 2.3593477928619806, + 0.058044016989422846, 157.82806541702763, - 5.664507168649392e-16 + 6.018538866689977e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.4993268660746, - 8.378750186960558e-16, + 7.080633960811739e-16, 14.575441193447533, - 0.5322373030833658, + 0.5322373030833666, 9.373861624496845, - -0.9312144687998816, - 7.112119196908481, - 0.48493275127758334, + -0.9312144687998819, + 7.112119196908482, + 0.4849327512775836, 14.575441193447533, - -0.5322373030833658, - 163.53131170570228, - 4.484401508514102e-16, + -0.5322373030833666, + 163.53131170570225, + 3.540316980405868e-17, 4.916758439121883, - 0.4629032072238769, + 0.4629032072238766, 3.824420167340007, - -0.16582257554967622, + -0.16582257554967605, 9.373861624496845, - 0.9312144687998816, + 0.9312144687998819, 4.916758439121883, - -0.4629032072238769, + -0.4629032072238766, 157.9869640032137, - 2.5962324522976375e-16, - 2.8311698734130664, - 1.934472074004064, - 7.112119196908481, - -0.48493275127758334, + 1.4161267921623475e-16, + 2.831169873413069, + 1.9344720740040648, + 7.112119196908482, + -0.4849327512775836, 3.824420167340007, - 0.16582257554967622, - 2.8311698734130664, - -1.934472074004064, - 156.28629887763756, - -2.7732483013179303e-16 + 0.16582257554967605, + 2.831169873413069, + -1.9344720740040648, + 156.2862988776377, + -4.425396225507337e-16 ] ] } @@ -413,5 +413,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json index af4c8b66a..91da3c576 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.54512730805624, - "odd_energy": 2.1304557013814454, + "energy": -463.54512731349854, + "odd_energy": 2.1304556959391685, "homo_energy": -11.4161, "lumo_energy": -1.5077, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.5451273075386 + "Etot": -463.54512731278146 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.1132684227115646 + "Etot": -0.11326842271591842 } ] }, @@ -297,50 +297,50 @@ ], "complex128", [ - -20.910730557070497, - 7.998737450639557e-16, - -4.266374421567826, - -1.948914416617715e-08, - 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100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6755830083359 + "Etot": -465.6755830083356 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.51264551810335 + "Etot": 5.512645518103621 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -21.522670432564674, - 6.605169131943018e-16, - -3.983341887078608, - -1.317464548093025e-08, - -3.5973023558829533, - -1.8210093218634745e-07, - -3.6594707517543825, - 1.6144211063765355e-07, + -21.522670484266335, + 9.357247748385197e-16, + -3.983341918349011, + -1.327325611197603e-08, + -3.5973026066315126, + -1.8218543313095926e-07, + -3.659470496031542, + 1.61412632589259e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078608, - 1.317464548093025e-08, - -20.920137611492585, - -5.083851620468384e-16, - -3.486840558135699, - 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1.6144211071685743e-07, + -16.415218316110153, + 8.840414238710616e-16, + -3.983341918349011, + -1.3273256014655882e-08, + -3.597302606631504, + -1.8218543371953172e-07, + -3.659470496031542, + 1.6141263294937349e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078603, - 1.3174645093454131e-08, - -15.894608082591178, - -5.660234786764811e-16, - -3.486840558135702, - -1.295480516669137e-07, - -3.560716400970935, - 1.4014204779541134e-07, + -3.983341918349011, + 1.3273256014655882e-08, + -15.894608097727382, + 1.3740838398653398e-15, + -3.4868403917113078, + -1.2957154200661805e-07, + -3.560716519121816, + 1.401495361989198e-07, 0.0, 0.0, 0.0, 0.0, - -3.5973023558829555, - 1.8210093277206382e-07, - -3.486840558135702, - 1.295480516669137e-07, - -10.882407607237948, - 8.473666346666636e-16, - -3.750804602055224, - 2.777634135085143e-07, + -3.597302606631504, + 1.8218543371953172e-07, + -3.4868403917113078, + 1.2957154200661805e-07, + -10.88240750421589, + -1.083944587636036e-15, + -3.7508045744597402, + 2.7778783571309966e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594707517543825, - -1.6144211071685743e-07, - -3.560716400970935, - -1.4014204779541134e-07, - -3.750804602055224, - -2.777634135085143e-07, - -10.83559822697315, - 5.282273439748937e-16, + -3.659470496031542, + -1.6141263294937349e-07, + -3.560716519121816, + -1.401495361989198e-07, + -3.7508045744597402, + -2.7778783571309966e-07, + -10.835598265948196, + -3.9314906700879604e-16, 0.0, 0.0, 0.0, @@ -519,10 +519,10 @@ 0.0, 0.0, 0.0, - -0.21104299444779404, - 7.607603826495395e-17, - -1.4680576087737152, - 7.9693350626711e-06, + -0.2110429944454496, + 1.0628801985953614e-17, + -1.4680576087729578, + 7.969336196319744e-06, 0.0, 0.0, 0.0, @@ -531,10 +531,10 @@ 0.0, 0.0, 0.0, - -1.4680576087737152, - -7.9693350626711e-06, - 0.15440878309192604, - -3.6329719131790946e-17 + -1.4680576087729578, + -7.969336196319744e-06, + 0.1544087830874848, + 4.856626562171718e-16 ] ] }, @@ -546,50 +546,50 @@ ], "complex128", [ - -16.41521826719842, - 8.502757978775296e-16, - -3.983341887078603, - -1.3174645504568085e-08, - -3.5973023558829555, - -1.821009327633332e-07, - -3.6594707517543825, - 1.6144211059868784e-07, + -16.415218316110156, + 1.34517515870741e-15, + -3.983341918349011, + -1.3273255987446295e-08, + -3.597302606631504, + -1.8218543383993838e-07, + -3.6594704960315387, + 1.6141263240536888e-07, 0.0, 0.0, 0.0, 0.0, - -3.983341887078603, - 1.3174645504568085e-08, - -15.89460808259118, - -5.177435601038281e-16, - -3.486840558135702, - -1.2954805154431456e-07, - -3.560716400970935, - 1.4014204759572383e-07, + -3.983341918349011, + 1.3273255987446295e-08, + -15.894608097727382, + 9.525167482315205e-16, + -3.4868403917113078, + -1.2957154212183256e-07, + -3.560716519121816, + 1.4014953585665723e-07, 0.0, 0.0, 0.0, 0.0, - -3.5973023558829555, - 1.821009327633332e-07, - -3.486840558135702, - 1.2954805154431456e-07, - -10.882407607237948, - 8.085189990545151e-16, - -3.7508046020552213, - 2.7776341342792746e-07, + -3.597302606631504, + 1.8218543383993838e-07, + -3.4868403917113078, + 1.2957154212183256e-07, + -10.882407504215879, + -1.0914655643674313e-15, + -3.750804574459738, + 2.777878359816243e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594707517543825, - -1.6144211059868784e-07, - -3.560716400970935, - -1.4014204759572383e-07, - -3.7508046020552213, - -2.7776341342792746e-07, - -10.83559822697315, - 8.172569608733611e-16, + -3.6594704960315387, + -1.6141263240536888e-07, + -3.560716519121816, + -1.4014953585665723e-07, + -3.750804574459738, + -2.777878359816243e-07, + -10.835598265948196, + -5.7206627339990395e-16, 0.0, 0.0, 0.0, @@ -602,10 +602,10 @@ 0.0, 0.0, 0.0, - -0.2110429944477703, - 5.3870096515473717e-17, - -1.4680576087736763, - 7.969335062550375e-06, + -0.21104299444547903, + 5.0574053267559386e-17, + -1.4680576087729567, + 7.969336196307861e-06, 0.0, 0.0, 0.0, @@ -614,10 +614,10 @@ 0.0, 0.0, 0.0, - -1.4680576087736763, - -7.969335062550375e-06, - 0.15440878309195505, - -1.5013187306905314e-16 + -1.4680576087729567, + -7.969336196307861e-06, + 0.15440878308748504, + 5.592665607569087e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.5722802069219377, - 0.5786116488588622, - 0.5080168107281614, - 0.508410836576122, - 0.5298353609374902, - 0.5607506856707921 + 0.5722802066486226, + 0.578611648132135, + 0.5080168125985075, + 0.5084108352637571, + 0.5298353609374248, + 0.560750685673567 ], [ - 0.5722802069219377, - 0.5786116488588622, - 0.5080168107281614, - 0.508410836576122, - 0.5298353609374902, - 0.5607506856707921 + 0.5722802066486226, + 0.578611648132135, + 0.5080168125985075, + 0.5084108352637571, + 0.5298353609374248, + 0.560750685673567 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json index 45239cca7..c7bcedc5b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.72671006930392, - 6.372570564730565e-16, - 13.668187435532651, - -0.5435329542496937, + 183.72671006930383, + 5.428486036622332e-16, + 13.668187435532653, + -0.5435329542496926, 8.861818849541807, - -0.8067376553287301, - 7.539970806145656, - 1.8584426455862824, - 13.668187435532651, - 0.5435329542496937, - 162.81833824142907, - 1.71115320719617e-16, - 4.903210673377161, - 0.08017235334100264, - 3.5475699540866255, - 0.21616052569514196, + -0.806737655328729, + 7.53997080614565, + 1.8584426455862821, + 13.668187435532653, + 0.5435329542496926, + 162.81833824142913, + 2.4782218862841085e-16, + 4.903210673377166, + 0.08017235334100065, + 3.547569954086628, + 0.21616052569514188, 8.861818849541807, - 0.8067376553287301, - 4.903210673377161, - -0.08017235334100264, + 0.806737655328729, + 4.903210673377166, + -0.08017235334100065, 156.3520270409145, - -1.1801056601352897e-17, - 1.8082425353986509, - -0.23155342365954268, - 7.539970806145656, - -1.8584426455862824, - 3.5475699540866255, - -0.21616052569514196, - 1.8082425353986509, - 0.23155342365954268, + 2.094687546740139e-16, + 1.8082425353986507, + -0.23155342365954532, + 7.53997080614565, + -1.8584426455862821, + 3.547569954086628, + -0.21616052569514188, + 1.8082425353986507, + 0.23155342365954532, 156.99070130885357, - 6.136549432703506e-16 + 0.0 ] ] }, @@ -289,37 +289,37 @@ "complex128", [ 183.7659169011533, - 8.850792451014672e-16, - 12.913263053421637, - 1.0910670398776126, - 9.38830958227792, - 0.2702099461382769, - 7.327649814273697, - 0.9524861998233783, - 12.913263053421637, - -1.0910670398776126, + 5.664507168649392e-16, + 12.913263053421636, + 1.0910670398776137, + 9.388309582277914, + 0.2702099461382795, + 7.3276498142737, + 0.9524861998233799, + 12.913263053421636, + -1.0910670398776137, 163.81031879236457, - 1.0325924526183787e-15, + 5.192464904595275e-16, 5.387142914045594, - 0.7356507431041547, - 3.727661091762339, - -1.4808669087907775, - 9.38830958227792, - -0.2702099461382769, + 0.7356507431041538, + 3.727661091762341, + -1.4808669087907778, + 9.388309582277914, + -0.2702099461382795, 5.387142914045594, - -0.7356507431041547, - 159.64200468382077, - 2.3602113202705794e-17, - 2.4685220591012973, - -0.12613270656024933, - 7.327649814273697, - -0.9524861998233783, - 3.727661091762339, - 1.4808669087907775, - 2.4685220591012973, - 0.12613270656024933, + -0.7356507431041538, + 159.64200468382066, + -3.304295848378811e-16, + 2.468522059101296, + -0.12613270656024855, + 7.3276498142737, + -0.9524861998233799, + 3.727661091762341, + 1.4808669087907778, + 2.468522059101296, + 0.12613270656024855, 156.57326469376562, - 5.78251773466292e-16 + 7.788697356892912e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json index c52be60af..90d7606b7 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-dft_init.json @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.6755830083359 + "Etot": -465.6755830083356 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.67558323783703 + "Etot": -465.6755832378372 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.6755832728117, - "delta_E": 2.295011060327843e-07 + "Etot": -465.675583272812, + "delta_E": 2.2950178275257264e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.6755832848762, - "delta_E": 3.497481221928797e-08 + "Etot": -465.67558328487706, + "delta_E": 3.497471554503443e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.6755832877448, - "delta_E": 1.2064270388859937e-08 + "Etot": -465.67558328774265, + "delta_E": 1.2065140457161063e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.6755832884624, - "delta_E": 2.8688085372529136e-09 + "Etot": -465.67558328846405, + "delta_E": 2.8655216125601027e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": -0.1133176437293869 + "Etot": -0.11331773867099364 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.4145048802812, - 7.807322429935506e-16, - -3.9833568259323306, - -1.3172271949432746e-08, - -3.5972504807215056, - -1.8211379006014703e-07, - -3.6594241370787883, - 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-3.7507034441506635, + 2.7778108406986233e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594241370787883, - -1.6144641757179465e-07, - -3.560675036633811, - -1.401337059820001e-07, - -3.7507034805586215, - -2.777566564399656e-07, - -10.834579880246354, - 4.2681880018886343e-16, + -3.6594238823327156, + -1.6141691348371068e-07, + -3.5606751563455328, + -1.4014116270012434e-07, + -3.7507034441506635, + -2.7778108406986233e-07, + -10.834579939517992, + 1.0102174759399813e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.21112156016431957, - 2.1824382776008613e-16, - -1.46815802955279, - 7.97146118495654e-06, + -0.21112158308157, + -3.856447579913547e-17, + -1.4681580293279834, + 7.971462299096454e-06, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.46815802955279, - -7.97146118495654e-06, - 0.1544627382996189, - 7.051183539560041e-17 + -1.4681580293279834, + -7.971462299096454e-06, + 0.1544627137460297, + 2.534443289666591e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.414504880281196, - 4.856768479709161e-16, - -3.983356825932328, - -1.3172272868329157e-08, - -3.5972504807215033, - -1.82113789023309e-07, - -3.6594241370787883, - 1.6144641633374218e-07, + -16.4145049748235, + -1.5110135779768545e-16, + -3.9833568656110154, + -1.3270876610449595e-08, + -3.5972507325849237, + -1.8219832360787323e-07, + -3.6594238823327156, + 1.61416912448148e-07, 0.0, 0.0, 0.0, 0.0, - -3.983356825932328, - 1.3172272868329157e-08, - -15.893967240765672, - 5.412568200981181e-16, - -3.4867930974055175, - -1.2953045662542645e-07, - -3.560675036633814, - 1.4013370495563307e-07, + -3.9833568656110154, + 1.3270876610449595e-08, + -15.893967301478105, + -3.3643274168922806e-16, + -3.4867929322244584, + -1.2955398350446137e-07, + -3.5606751563455328, + 1.401411626834875e-07, 0.0, 0.0, 0.0, 0.0, - -3.5972504807215033, - 1.82113789023309e-07, - -3.4867930974055175, - 1.2953045662542645e-07, - -10.881385114831865, - 1.3515544701863536e-15, - -3.7507034805586192, - 2.77756656140906e-07, + -3.5972507325849237, + 1.8219832360787323e-07, + -3.4867929322244584, + 1.2955398350446137e-07, + -10.881385031965474, + -1.0837375073276325e-15, + -3.7507034441506613, + 2.777810834033714e-07, 0.0, 0.0, 0.0, 0.0, - -3.6594241370787883, - -1.6144641633374218e-07, - -3.560675036633814, - -1.4013370495563307e-07, - -3.7507034805586192, - -2.77756656140906e-07, - -10.834579880246354, - 7.596648799870337e-16, + -3.6594238823327156, + -1.61416912448148e-07, + -3.5606751563455328, + -1.401411626834875e-07, + -3.7507034441506613, + -2.777810834033714e-07, + -10.834579939517992, + -3.40007718736253e-17, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.21112156016435446, - 2.0692351259643864e-16, - -1.4681580295527845, - 7.971461185086089e-06, + -0.2111215830814596, + -1.1429392465226304e-17, + -1.4681580293279195, + 7.971462299169761e-06, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.4681580295527845, - -7.971461185086089e-06, - 0.15446273829961074, - 8.880738064308207e-17 + -1.4681580293279195, + -7.971462299169761e-06, + 0.1544627137460902, + 5.1767466088382555e-17 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-pw2wan.json index 7d856ad27..f8d2c2f25 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-w2kcp.json index d2e14e1dd..12b280f59 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann.json index 08aba9569..7d11b8904 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann.json @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann_preproc.json index 9241daa74..e05347f0c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-pw2wan.json index bc8cbeeb6..84b872c30 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-w2kcp.json index 3ce9f4324..ff8da9ba0 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann.json index 01818212f..2d66ba15a 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann_preproc.json index c6b479123..a8340ca7e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json index 981ffdb1d..e06c76cfc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json index 5a67d4444..8ee769af4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json index f589525b6..b075153ea 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_8-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.1567570699972814, - 0.03680439276178114, - 0.030182341178860685, - 7.867192700193446e-05, - 0.00037392944383152216, - 0.0013685884533920461, - 0.00017879931461336286, - 0.17383417558329187, - 0.01093655036421612, - 0.010650200280734264, - 0.00013548821351732151, - -0.00010704949675918832, - -0.0004495186399297241, - -0.00032009031999688644, - 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json index 5dc0824ba..6aa4d600b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_1-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.2841446051072, + "energy": -445.28414437653163, "odd_energy": 0.0, "homo_energy": 1.977, "lumo_energy": null, @@ -137,7 +137,7 @@ -14.4099 ] ], - "lambda_ii": -23.422593766460185, + "lambda_ii": -23.42259404886831, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -442.5878390218927 + "Etot": -442.58783874840844 }, { "iteration": 2, "eff iteration": 2, - "Etot": -444.9600339793164 + "Etot": -444.96003374541493 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.2268628926158, - "delta_E": 2.3721949574236065 + "Etot": -445.2268626634878, + "delta_E": 2.3721949970064014 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.27317718522977, - "delta_E": 0.26682891329952085 + "Etot": -445.2731769568386, + "delta_E": 0.2668289180728112 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.2813138358614, - "delta_E": 0.04631429261398182 + "Etot": -445.28131360772903, + "delta_E": 0.04631429335102663 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.28338379221276, - "delta_E": 0.008136650631718761 + "Etot": -445.28338356420073, + "delta_E": 0.008136650890419022 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.28383183292715, - "delta_E": 0.002069956351341024 + "Etot": -445.2838316049543, + "delta_E": 0.002069956471507121 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.28404012017836, - "delta_E": 0.00044804071419196915 + "Etot": -445.2840398922201, + "delta_E": 0.0004480407536350606 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.2841175201768, - "delta_E": 0.00020828725133374394 + "Etot": -445.28411729222955, + "delta_E": 0.00020828726593155475 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.2841351499919, - "delta_E": 7.739999832262205e-05 + "Etot": -445.2841349220459, + "delta_E": 7.74000093434883e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.28414146944993, - "delta_E": 1.7629815312221904e-05 + "Etot": -445.2841412415053, + "delta_E": 1.7629816278964547e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -445.2841443317702, - "delta_E": 6.319457849503788e-06 + "Etot": -445.2841441038254, + "delta_E": 6.3194593962919095e-06 }, { "iteration": 13, "eff iteration": 18, - "Etot": -445.28414442523297, - "delta_E": 2.8623204379317223e-06 + "Etot": -445.2841441972875, + "delta_E": 2.8623201479089833e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -0.00023422593766460182, - 2.3836334109214103e-21, - -4.2968692736321445, - -4.321223076672473e-08, - -4.121670811965579, - 7.310035769438293e-08, - 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1.4752402296127948e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json index 2d85136d9..1045b2dd3 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_2-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -445.8219255736019, + "energy": -445.82192897774604, "odd_energy": 0.0, - "homo_energy": 1.6179, + "homo_energy": 1.6178, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -27.2583, + -27.2587, NaN, - -13.5549, - 1.6179 + -13.5553, + 1.6178 ], [ - -35.1682, - -21.2544, - -16.1658, - -14.3401 + -35.1685, + -21.2547, + -16.1661, + -14.3405 ] ], - "lambda_ii": -22.837643747818838, + "lambda_ii": -22.837738437713032, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -443.25753928597095 + "Etot": -443.25753891340355 }, { "iteration": 2, "eff iteration": 2, - "Etot": -445.51753467169897 + "Etot": -445.5175343587147 }, { "iteration": 3, "eff iteration": 3, - "Etot": -445.7694757045145, - "delta_E": 2.2599953857279087 + "Etot": -445.7694753992335, + "delta_E": 2.259995445311152 }, { "iteration": 4, "eff iteration": 4, - "Etot": -445.8124356241137, - "delta_E": 0.25194103281550195 + "Etot": -445.8124353200774, + "delta_E": 0.25194104051870186 }, { "iteration": 5, "eff iteration": 5, - "Etot": -445.81958321206616, - "delta_E": 0.04295991959938373 + "Etot": -445.8195798515568, + "delta_E": 0.04295992084387188 }, { "iteration": 6, "eff iteration": 6, - "Etot": -445.82130430550086, - "delta_E": 0.007147587952464019 + "Etot": -445.82130514889025, + "delta_E": 0.007144531479474744 }, { "iteration": 7, "eff iteration": 7, - "Etot": -445.8216719052716, - "delta_E": 0.001721093434510838 + "Etot": -445.82166717469687, + "delta_E": 0.0017252973334671482 }, { "iteration": 8, "eff iteration": 8, - "Etot": -445.8218452233919, - "delta_E": 0.0003675997709892283 + "Etot": -445.8218376004887, + "delta_E": 0.0003620258066082591 }, { "iteration": 9, "eff iteration": 9, - "Etot": -445.8219101962619, - "delta_E": 0.00017331812027376387 + "Etot": -445.82190582589, + "delta_E": 0.00017042579185684464 }, { "iteration": 10, "eff iteration": 10, - "Etot": -445.82192062278824, - "delta_E": 6.49728698157566e-05 + "Etot": -445.8219204089969, + "delta_E": 6.822540119224741e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -445.8219222764655, - "delta_E": 1.0426526421226856e-05 + "Etot": -445.8219252362, + "delta_E": 1.4583107003018089e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -445.821924574601, - "delta_E": 1.6536771417342905e-06 + "Etot": -445.82192742627893, + "delta_E": 4.827203222907967e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -445.82192546218, - "delta_E": 2.29813557227137e-06 + "Etot": -445.82192813464184, + "delta_E": 2.1900788897295113e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.13951186289709, - 4.904001359726812e-16, - -4.281381222426109e-05, - -4.22208405968229e-13, - -3.5331918583567856, - 6.313154544461402e-08, - -3.63009497031628, - -3.274788188145277e-08, - -4.281381222426109e-05, - 4.22208405968229e-13, - -0.0002283764374781883, - 7.381342002776423e-21, - -3.9777940291652025, - 1.3851867482397198e-07, - -4.1454366250324775, - -4.4536445101004294e-08, - -3.5331918583567856, - -6.313154544461402e-08, - -3.9777940291652025, - -1.3851867482397198e-07, - -16.560649433502526, - 2.1400772994693494e-15, - 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5.117270443217162e-16 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -23.663295802370495, - 1.0427109479508563e-15, - -4.439031564926709, - -4.835823734603843e-08, - -3.430099526887606, - 5.817922818095756e-08, - -3.5252238394980737, - -2.9306547514990914e-08, - -4.439031564926709, - 4.835823734603843e-08, - -28.567149381056996, - 7.918253662992769e-16, - -4.142502209165664, - 1.4392973603933003e-07, - -4.317984399462466, - -6.406154769864076e-08, - -3.430099526887606, - -5.817922818095756e-08, - -4.142502209165664, - -1.4392973603933003e-07, - -17.22845687975548, - 1.222743900792771e-15, - -3.0062656091301596, - -1.0203727936706392e-07, - -3.5252238394980737, - 2.9306547514990914e-08, - -4.317984399462466, - 6.406154769864076e-08, - -3.0062656091301596, - 1.0203727936706392e-07, - -17.46956996671688, - 7.910085132631757e-17 + -23.663580794893782, + 5.98710081210854e-16, + -4.4390081948112945, + -4.758072765084891e-08, + -3.430036969388058, + 5.810447868032441e-08, + -3.5251595891584255, + -2.9342144798204474e-08, + -4.4390081948112945, + 4.758072765084891e-08, + -28.56748018174223, + 2.0467327329973156e-15, + -4.14261760978592, + 1.433631639646949e-07, + -4.318099491025215, + -6.457750359616643e-08, + -3.430036969388058, + -5.810447868032441e-08, + -4.14261760978592, + -1.433631639646949e-07, + -17.228844176333745, + 1.046612419741737e-15, + -3.0062799720613316, + -1.0200788597473698e-07, + -3.5251595891584255, + 2.9342144798204474e-08, + -4.318099491025215, + 6.457750359616643e-08, + -3.0062799720613316, + 1.0200788597473698e-07, + -17.46996551068773, + 1.6428752281187472e-15 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json index ce5c94c46..d5bc9b857 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_3-dft_n-1.json @@ -117,27 +117,27 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -452.2193022275177, + "energy": -452.2192991852849, "odd_energy": 0.0, - "homo_energy": 0.9078, + "homo_energy": 0.9077, "lumo_energy": null, "mp1_energy": 2.9635753539114122, "mp2_energy": null, "eigenvalues": [ [ - -28.8041, - -19.0918, + -28.8045, + -19.0921, NaN, - 0.9078 + 0.9077 ], [ - -33.5841, - -19.9569, - -18.4087, - -15.0505 + -33.585, + -19.9575, + -18.4094, + -15.0513 ] ], - "lambda_ii": -16.337942476017183, + "lambda_ii": -16.33816330642628, "orbital_data": { "charge": [ [ @@ -233,84 +233,84 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.9597870658146 + "Etot": -448.95978671015695 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.7659515150153 + "Etot": -451.76595120607305 }, { "iteration": 3, "eff iteration": 3, - "Etot": -452.14005655061504, - "delta_E": 2.8061644492009346 + "Etot": -452.1400562474563, + "delta_E": 2.806164495916078 }, { "iteration": 4, "eff iteration": 4, - "Etot": -452.20437880021814, - "delta_E": 0.37410503559961333 + "Etot": -452.2043784983576, + "delta_E": 0.37410504138333855 }, { "iteration": 5, "eff iteration": 5, - "Etot": -452.2150259027468, - "delta_E": 0.06432224960327468 + "Etot": -452.2150256013793, + "delta_E": 0.06432225090132027 }, { "iteration": 6, "eff iteration": 6, - "Etot": -452.2180493515516, - "delta_E": 0.010647102528459483 + "Etot": -452.21804905038414, + "delta_E": 0.010647103021691667 }, { "iteration": 7, "eff iteration": 7, - "Etot": -452.2189996003404, - "delta_E": 0.003023448804922895 + "Etot": -452.2189992992437, + "delta_E": 0.003023449004748332 }, { "iteration": 8, "eff iteration": 8, - "Etot": -452.2191786107785, - "delta_E": 0.0009502487886846108 + "Etot": -452.2191783096984, + "delta_E": 0.0009502488595468367 }, { "iteration": 9, "eff iteration": 9, - "Etot": -452.21925957878994, - "delta_E": 0.00017901043830558758 + "Etot": -452.2192592776898, + "delta_E": 0.0001790104546435392 }, { "iteration": 10, "eff iteration": 10, - "Etot": -452.21929255409054, - "delta_E": 8.096801134135857e-05 + "Etot": -452.2192922529751, + "delta_E": 8.096799142646238e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -452.21929963170186, - "delta_E": 3.2975300619254596e-05 + "Etot": -452.2192993305809, + "delta_E": 3.297528534472115e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -452.2193015656649, - "delta_E": 7.077611295196495e-06 + "Etot": -452.2193012645427, + "delta_E": 7.0776056880897585e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -452.21930185924447, - "delta_E": 1.9339631677599964e-06 + "Etot": -452.21930155812163, + "delta_E": 1.9339620076689324e-06 }, { "iteration": 14, "eff iteration": 14, - "Etot": -452.21930217621195, - "delta_E": 2.9357941290126444e-07 + "Etot": -452.21930158356156, + "delta_E": 2.9357873618146795e-07 } ], "empty": [] @@ -325,38 +325,38 @@ ], "complex128", [ - -23.127603748354947, - 9.390134127145357e-16, - -3.778851203892153, - -3.4165425186365944e-08, - -4.077275214690416e-05, - 7.112184355261323e-13, - -3.5509271090388026, - -2.226686121324487e-08, - -3.778851203892153, - 3.4165425186365944e-08, - -22.624732757705356, - 3.542938178190044e-16, - -3.9524062451687894e-05, - 1.3658675287263668e-12, - -3.4826942656280657, - -3.662591569983003e-08, - -4.077275214690416e-05, - -7.112184355261323e-13, - -3.9524062451687894e-05, - -1.3658675287263668e-12, - -0.0001633794247601718, - 2.2711832537594794e-20, - -3.898145002839917, - -1.2683286887698555e-07, - -3.5509271090388026, - 2.226686121324487e-08, - -3.4826942656280657, - 3.662591569983003e-08, - -3.898145002839917, - 1.2683286887698555e-07, - -16.72565532621555, - 7.864701907434008e-16 + -23.12797626515121, + 6.77676499152178e-16, + -3.778888719313833, + -3.4286232129702656e-08, + -4.077318832420899e-05, + 7.110702931256721e-13, + -3.5508826262687667, + -2.2358203419426346e-08, + -3.778888719313833, + 3.4286232129702656e-08, + -22.62510161128428, + 4.2441680366375343e-16, + -3.952447618736713e-05, + 1.3661654766824836e-12, + -3.4827364185938285, + -3.6655385087335754e-08, + -4.077318832420899e-05, + -7.110702931256721e-13, + -3.952447618736713e-05, + -1.3661654766824836e-12, + -0.00016338163306426286, + 6.309531725808608e-21, + -3.8980022908618692, + -1.2687981451545777e-07, + -3.5508826262687667, + 2.2358203419426346e-08, + -3.4827364185938285, + 3.6655385087335754e-08, + -3.8980022908618692, + 1.2687981451545777e-07, + -16.725874350754893, + 1.7170861030493992e-15 ] ] }, @@ -368,38 +368,38 @@ ], "complex128", [ - -23.844184260450337, - 8.93297542262683e-16, - -3.639910157895494, - -3.209102381984245e-08, - -4.257966960567328, - 8.445940569027939e-08, - -3.372923516187203, - -2.6205865779472868e-08, - -3.639910157895494, - 3.209102381984245e-08, - -23.346878548283037, - 1.0083945558631574e-15, - -4.161029106115697, - 1.3121767546280783e-07, - -3.306355081196333, - -3.8190841116431296e-08, - -4.257966960567328, - -8.445940569027939e-08, - -4.161029106115697, - -1.3121767546280783e-07, - -22.20262162413037, - 1.7683809758600374e-15, - -4.061729759862837, - -1.2333588649050616e-07, - -3.372923516187203, - 2.6205865779472868e-08, - -3.306355081196333, - 3.8190841116431296e-08, - -4.061729759862837, - 1.2333588649050616e-07, - -17.606524081194465, - -4.620949363526445e-16 + -23.844894328444, + 8.358969628305798e-16, + -3.640078980612808, + -3.2212104664081154e-08, + -4.258040516444427, + 8.483576642183354e-08, + -3.3729174970114344, + -2.6295721483370998e-08, + -3.640078980612808, + 3.2212104664081154e-08, + -23.34758933979307, + 1.833048779865189e-16, + -4.1611057036160695, + 1.3166977105679078e-07, + -3.3062769451311973, + -3.82158035061426e-08, + -4.258040516444427, + -8.483576642183354e-08, + -4.1611057036160695, + -1.3166977105679078e-07, + -22.203494448350447, + 1.5204507453315897e-15, + -4.061720595654452, + -1.2361586415720465e-07, + -3.3729174970114344, + 2.6295721483370998e-08, + -3.3062769451311973, + 3.82158035061426e-08, + -4.061720595654452, + 1.2361586415720465e-07, + -17.607220807267513, + 1.862340784680958e-15 ] ] } @@ -462,5 +462,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json index 6f9cf5678..d0008d0f2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_4-dft_n-1.json @@ -117,7 +117,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -451.91364182747884, + "energy": -451.9136426519838, "odd_energy": 0.0, "homo_energy": -14.5574, "lumo_energy": null, @@ -137,7 +137,7 @@ -15.0145 ] ], - "lambda_ii": -16.63508982532411, + "lambda_ii": -16.635088853795796, "orbital_data": { "charge": [ [ @@ -233,78 +233,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -448.61520379171776 + "Etot": -448.6152047793895 }, { "iteration": 2, "eff iteration": 2, - "Etot": -451.4555344216586 + "Etot": -451.45553526570785 }, { "iteration": 3, "eff iteration": 3, - "Etot": -451.833527250828, - "delta_E": 2.840330629940578 + "Etot": -451.8335280802426, + "delta_E": 2.8403304863183503 }, { "iteration": 4, "eff iteration": 4, - "Etot": -451.8984387158773, - "delta_E": 0.3779928291695367 + "Etot": -451.8984395430329, + "delta_E": 0.3779928145347102 }, { "iteration": 5, "eff iteration": 5, - "Etot": -451.9092728062638, - "delta_E": 0.06491146504935001 + "Etot": -451.9092736322568, + "delta_E": 0.06491146279045956 }, { "iteration": 6, "eff iteration": 6, - "Etot": -451.9123709871545, - "delta_E": 0.010834090386262617 + "Etot": -451.9123718124967, + "delta_E": 0.010834089223851347 }, { "iteration": 7, "eff iteration": 7, - "Etot": -451.9133376698228, - "delta_E": 0.003098180890868721 + "Etot": -451.91333849488944, + "delta_E": 0.003098180239767517 }, { "iteration": 8, "eff iteration": 8, - "Etot": -451.9135691541712, - "delta_E": 0.0009666826683381945 + "Etot": -451.91356997919127, + "delta_E": 0.0009666823929132475 }, { "iteration": 9, "eff iteration": 9, - "Etot": -451.91362313528646, - "delta_E": 0.00023148434822565584 + "Etot": -451.9136239603101, + "delta_E": 0.0002314843016286644 }, { "iteration": 10, "eff iteration": 10, - "Etot": -451.913635142096, - "delta_E": 5.3981115220302094e-05 + "Etot": -451.9136359671283, + "delta_E": 5.3981118893925985e-05 }, { "iteration": 11, "eff iteration": 11, - "Etot": -451.9136397387869, - "delta_E": 1.2006809531466921e-05 + "Etot": -451.91364056382054, + "delta_E": 1.2006818135475746e-05 }, { "iteration": 12, "eff iteration": 12, - "Etot": -451.9136408075358, - "delta_E": 4.596691000835122e-06 + "Etot": -451.9136416325675, + "delta_E": 4.5966922576005054e-06 }, { "iteration": 13, "eff iteration": 13, - "Etot": -451.9136415151359, - "delta_E": 1.0687487843587902e-06 + "Etot": -451.91364234016714, + "delta_E": 1.0687471408964585e-06 } ], "empty": [] @@ -319,38 +319,38 @@ ], "complex128", [ - -23.098351344194167, - 2.2723374666612734e-16, - -3.76452548007281, - -4.402864467197351e-08, - -3.433711406748729, - 6.094715886511394e-08, - -4.188356938306046e-05, - -3.1424156466064047e-13, - -3.76452548007281, - 4.402864467197351e-08, - -22.593930305844648, - 9.945236978162139e-16, - -3.3168167798204564, - 1.2557634543334785e-07, - -4.107676703811684e-05, - -4.459258999514435e-13, - -3.433711406748729, - -6.094715886511394e-08, - -3.3168167798204564, - -1.2557634543334785e-07, - -16.447861563032586, - 1.4484771930634081e-15, - -3.873125863329346e-05, - -1.2523746014263795e-12, - -4.188356938306046e-05, - 3.1424156466064047e-13, - -4.107676703811684e-05, - 4.459258999514435e-13, - -3.873125863329346e-05, - 1.2523746014263795e-12, - -0.00016635089825324108, - 8.24990432152764e-21 + -23.0983516103644, + 1.2779891681171508e-15, + -3.7645257772137937, + -4.4147310188414e-08, + -3.4337119683764366, + 6.082003434007038e-08, + -4.18835623554514e-05, + -3.140073734422725e-13, + -3.7645257772137937, + 4.4147310188414e-08, + -22.593930634060563, + 1.4845049969836014e-15, + -3.31681699000026, + 1.254941707627504e-07, + -4.107676288858992e-05, + -4.4506602411066944e-13, + -3.4337119683764366, + -6.082003434007038e-08, + -3.31681699000026, + -1.254941707627504e-07, + -16.447861892522756, + 1.7404992779794155e-15, + -3.873125630278877e-05, + -1.2511616859792863e-12, + -4.18835623554514e-05, + 3.140073734422725e-13, + -4.107676288858992e-05, + 4.4506602411066944e-13, + -3.873125630278877e-05, + 1.2511616859792863e-12, + -0.00016635088853795806, + 1.6761332833135044e-20 ] ] }, @@ -362,38 +362,38 @@ ], "complex128", [ - -23.805335865115055, - 1.0695268800138027e-15, - -3.5969765530785915, - -4.354949386747539e-08, - -3.2342161897108466, - 5.898722678562998e-08, - -4.32464026686986, - -4.537127550742784e-08, - -3.5969765530785915, - 4.354949386747539e-08, - -23.3096321067168, - 3.8201719492579605e-16, - -3.1218310141309975, - 1.2063506392073089e-07, - -4.264024781313003, - -1.3484280145809946e-08, - -3.2342161897108466, - -5.898722678562998e-08, - -3.1218310141309975, - -1.2063506392073089e-07, - -17.34332693110042, - 1.9721802768470787e-15, - -3.980656172144664, - -1.4342279558901866e-07, - -4.32464026686986, - 4.537127550742784e-08, - -4.264024781313003, - 1.3484280145809946e-08, - -3.980656172144664, - 1.4342279558901866e-07, - -22.5659726702405, - 1.1255679096950467e-15 + -23.805336127192202, + 6.288304410233322e-16, + -3.596976909441425, + -4.366676375886292e-08, + -3.2342168073202764, + 5.885766112751434e-08, + -4.324639741948841, + -4.4951684948177346e-08, + -3.596976909441425, + 4.366676375886292e-08, + -23.30963242591607, + 3.135541209411904e-16, + -3.1218312881827113, + 1.2055048193384229e-07, + -4.2640244961561535, + -1.2984653994992661e-08, + -3.2342168073202764, + -5.885766112751434e-08, + -3.1218312881827113, + -1.2055048193384229e-07, + -17.343327256521913, + 1.813602273260107e-15, + -3.980656067506746, + -1.430708576238945e-07, + -4.324639741948841, + 4.4951684948177346e-08, + -4.2640244961561535, + 1.2984653994992661e-08, + -3.980656067506746, + 1.430708576238945e-07, + -22.56597159929323, + 9.54729671431566e-16 ] ] } @@ -456,5 +456,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json index c23929f50..872d398a1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1.json @@ -140,7 +140,7 @@ -6.38 ] ], - "lambda_ii": -1.248095174158071, + "lambda_ii": -1.2480951741884587, "orbital_data": { "charge": [ [ @@ -244,72 +244,72 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -466.73469959713805 + "Etot": -466.7346995971424 }, { "iteration": 2, "eff iteration": 2, - "Etot": -466.79232581226796 + "Etot": -466.7923258122067 }, { "iteration": 3, "eff iteration": 3, - "Etot": -466.80550716973545, - "delta_E": 0.05762621512994074 + "Etot": -466.8055071696582, + "delta_E": 0.057626215064105514 }, { "iteration": 4, "eff iteration": 4, - "Etot": -466.80927055069145, - "delta_E": 0.01318135746743285 + "Etot": -466.80927055061005, + "delta_E": 0.013181357451481537 }, { "iteration": 5, "eff iteration": 5, - "Etot": -466.8101445814917, - "delta_E": 0.0037633809560085442 + "Etot": -466.8101445814103, + "delta_E": 0.0037633809518514616 }, { "iteration": 6, "eff iteration": 6, - "Etot": -466.8106082053591, - "delta_E": 0.0008740308004808028 + "Etot": -466.81060820528205, + "delta_E": 0.0008740308002874387 }, { "iteration": 7, "eff iteration": 7, - "Etot": -466.81079638709093, - "delta_E": 0.00046362386725945005 + "Etot": -466.81079638701806, + "delta_E": 0.00046362387170647044 }, { "iteration": 8, "eff iteration": 8, - "Etot": -466.8108642652042, - "delta_E": 0.00018818173188329805 + "Etot": -466.81086426513207, + "delta_E": 0.00018818173604029137 }, { "iteration": 9, "eff iteration": 9, - "Etot": -466.81087211600243, - "delta_E": 6.787811333318872e-05 + "Etot": -466.8108721159301, + "delta_E": 6.787811410658249e-05 }, { "iteration": 10, "eff iteration": 10, - "Etot": -466.81087395397526, - "delta_E": 7.850798264367259e-06 + "Etot": -466.8108739539037, + "delta_E": 7.850798071018675e-06 }, { "iteration": 11, "eff iteration": 11, - "Etot": -466.8108754386597, - "delta_E": 1.8379725924178707e-06 + "Etot": -466.81087543859, + "delta_E": 1.8379734624861689e-06 }, { "iteration": 12, "eff iteration": 12, - "Etot": -466.81087586460086, - "delta_E": 1.4846846456790469e-06 + "Etot": -466.81087586452924, + "delta_E": 1.484686385815643e-06 } ], "empty": [] @@ -324,56 +324,56 @@ ], "complex128", [ - -15.856304132327582, - 6.416513906523033e-16, - -3.7618879708747577, - -3.767110621562e-08, - -3.6270354679388044, - 6.024820211636197e-08, - -3.718231164524309, - -2.2528383412896257e-08, - -0.046330438866897576, - -1.401402643460315e-07, - -3.7618879708747577, - 3.767110621562e-08, - -15.878180285756839, - 2.9697393780817325e-16, - -3.5510717201520037, - 1.2790502607497893e-07, - -3.692907492793477, - -4.204950796631639e-08, - -0.0008902071436117768, - 3.635731667344671e-07, - -3.6270354679388044, - -6.024820211636197e-08, - -3.5510717201520037, - -1.2790502607497893e-07, - -9.863505288273446, - 2.3310781370478647e-15, - -3.546756355698997, - -1.1295984984378243e-07, - -0.02027254227163539, - -1.665149213502414e-07, - -3.718231164524309, - 2.2528383412896257e-08, - -3.692907492793477, - 4.204950796631639e-08, - -3.546756355698997, - 1.1295984984378243e-07, - -10.123729161593618, - -1.3086492985095939e-15, - -0.017974227610051532, - -3.3762801706503476e-07, - -0.046330438866897576, - 1.401402643460315e-07, - -0.0008902071436117768, - -3.635731667344671e-07, - -0.02027254227163539, - 1.665149213502414e-07, - -0.017974227610051532, - 3.3762801706503476e-07, - -1.248095174158071, - -4.8428701272495335e-17 + -15.856304347245722, + 9.477860773665863e-16, + -3.761888230604514, + -3.770828527897748e-08, + -3.6270359704528454, + 6.019394014722457e-08, + -3.718230492666155, + -2.254790083413571e-08, + -0.04633043916416532, + -1.401374442699696e-07, + -3.761888230604514, + 3.770828527897748e-08, + -15.87818058237986, + 2.2665388241232046e-16, + -3.5510718944033814, + 1.2785275940766274e-07, + -3.692907087075053, + -4.205211246285441e-08, + -0.0008902077663848183, + 3.6358250402188e-07, + -3.6270359704528454, + -6.019394014722457e-08, + -3.5510718944033814, + -1.2785275940766274e-07, + -9.863505575353786, + 1.5043398973377691e-15, + -3.5467561149863984, + -1.1292960302921322e-07, + -0.020272544574652124, + -1.6651115054508396e-07, + -3.718230492666155, + 2.254790083413571e-08, + -3.692907087075053, + 4.205211246285441e-08, + -3.5467561149863984, + 1.1292960302921322e-07, + -10.123728363359024, + 1.2672310309733616e-15, + -0.017974224191893408, + -3.376240279620716e-07, + -0.04633043916416532, + 1.401374442699696e-07, + -0.0008902077663848183, + -3.6358250402188e-07, + -0.020272544574652124, + 1.6651115054508396e-07, + -0.017974224191893408, + 3.376240279620716e-07, + -1.2480951741884587, + 1.7562534976681985e-16 ] ] }, @@ -385,38 +385,38 @@ ], "complex128", [ - -15.580058175958277, - 3.9113174466527566e-16, - -3.8041201504335653, - -3.972158674675076e-08, - -3.6162155038366746, - 6.022258788912186e-08, - -3.707704023427464, - -2.1008376775744582e-08, - -3.8041201504335653, - 3.972158674675076e-08, - -15.831661729044818, - -1.2461317590296487e-15, - -3.5595666066710208, - 1.2825942668174682e-07, - -3.7031500142713996, - -4.145804955343548e-08, - -3.6162155038366746, - -6.022258788912186e-08, - -3.5595666066710208, - -1.2825942668174682e-07, - -9.787101519685713, - 1.2373056980448143e-15, - -3.535361024759933, - -1.1159138804498734e-07, - -3.707704023427464, - 2.1008376775744582e-08, - -3.7031500142713996, - 4.145804955343548e-08, - -3.535361024759933, - 1.1159138804498734e-07, - -10.04878631757579, - 1.0300838772606281e-15 + -15.580058390908073, + 7.223818176990194e-16, + -3.804120411296662, + -3.972329944445109e-08, + -3.6162159957825684, + 6.017895335266664e-08, + -3.707703364485012, + -2.1016401903665494e-08, + -3.804120411296662, + 3.972329944445109e-08, + -15.8316620261001, + -2.4013713451569947e-16, + -3.559566782173078, + 1.281993629658176e-07, + -3.703149604653586, + -4.146821919649266e-08, + -3.6162159957825684, + -6.017895335266664e-08, + -3.559566782173078, + -1.281993629658176e-07, + -9.787101805196148, + 1.108912440490124e-15, + -3.5353607838938923, + -1.1156088884924784e-07, + -3.707703364485012, + 2.1016401903665494e-08, + -3.703149604653586, + 4.146821919649266e-08, + -3.5353607838938923, + 1.1156088884924784e-07, + -10.048785520480887, + 4.866648573836589e-16 ] ] } @@ -481,5 +481,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json index 0525c71a4..44ab22d7b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.95283294932582, - 1.6521479241894055e-16, - 13.89753245852824, - -0.5403778096834675, + 3.0682747163517545e-16, + 13.897532458528243, + -0.5403778096834677, 8.912344523639447, - -0.7854665289302556, + -0.7854665289302545, 7.571841715141778, 1.896726309532006, - 6.2784285288595285, - -1.092446129812937, - 13.89753245852824, - 0.5403778096834675, - 162.78732709313485, + 6.27842852885952, + -1.092446129812936, + 13.897532458528243, + 0.5403778096834677, + 162.7873270931349, -2.3012060372638147e-16, 4.99079549213271, - 0.14940906927160383, - 3.574363087588253, - 0.18286912209090936, - 2.209684205709772, - -0.3785136675919948, + 0.1494090692716045, + 3.574363087588256, + 0.18286912209090916, + 2.209684205709768, + -0.37851366759199506, 8.912344523639447, - 0.7854665289302556, + 0.7854665289302545, 4.99079549213271, - -0.14940906927160383, - 156.2833625066219, - 6.136549432703506e-16, - 1.9746513377889725, - -0.19620127303288823, - 1.010029485404967, - -1.1538881926479467, + -0.1494090692716045, + 156.28336250662193, + 3.4223064143923395e-16, + 1.974651337788971, + -0.19620127303289012, + 1.0100294854049672, + -1.1538881926479447, 7.571841715141778, -1.896726309532006, - 3.574363087588253, - -0.18286912209090936, - 1.9746513377889725, - 0.19620127303288823, + 3.574363087588256, + -0.18286912209090916, + 1.974651337788971, + 0.19620127303289012, 157.0937694194177, - 5.192464904595275e-16, - 2.3492504244611907, - -0.00257084626292421, - 6.2784285288595285, - 1.092446129812937, - 2.209684205709772, - 0.3785136675919948, - 1.010029485404967, - 1.1538881926479467, - 2.3492504244611907, - 0.00257084626292421, + 2.4782218862841085e-16, + 2.3492504244611916, + -0.0025708462629236437, + 6.27842852885952, + 1.092446129812936, + 2.209684205709768, + 0.37851366759199506, + 1.0100294854049672, + 1.1538881926479447, + 2.3492504244611916, + 0.0025708462629236437, 157.77169861661818, - 2.3602113202705795e-16 + 1.8291637732096988e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.5462806981574, - 3.0682747163517545e-16, + 3.1862852823652825e-16, 14.611278574819341, - 0.5413417007197885, - 9.364522288406707, + 0.5413417007197864, + 9.364522288406711, -0.9447485075287912, - 7.072995621166221, - 0.48987328415760967, + 7.072995621166224, + 0.4898732841576092, 14.611278574819341, - -0.5413417007197885, + -0.5413417007197864, 163.53584037167016, - 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json index b1687363d..b82976a03 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_5-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.7681517449111, - "odd_energy": 2.0446376471316707, + "energy": -463.76815175851675, + "odd_energy": 2.044637636247117, "homo_energy": -11.4485, "lumo_energy": -1.3854, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.7681517460635 + "Etot": -463.7681517579774 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6574081096424734 + "Etot": 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a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json index 12fb51860..12d165970 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1.json @@ -140,7 +140,7 @@ -5.3921 ] ], - "lambda_ii": 0.8050235212666611, + "lambda_ii": 0.8050235219324254, "orbital_data": { "charge": [ [ @@ -244,78 +244,78 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.18916084335035 + "Etot": -465.18916084334575 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.41175934500023 + "Etot": -465.41175934470755 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.45958100842506, - "delta_E": 0.22259850164979772 + "Etot": -465.45958100805257, + "delta_E": 0.22259850136161285 }, { "iteration": 4, "eff iteration": 4, - 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"tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json index be27e7e4f..40f809ce1 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-dft_n+1_dummy.json @@ -257,55 +257,55 @@ "complex128", [ 183.95283294932582, - 1.6521479241894055e-16, - 13.89753245852824, - -0.5403778096834675, + 3.0682747163517545e-16, + 13.897532458528243, + -0.5403778096834677, 8.912344523639447, - -0.7854665289302556, + -0.7854665289302545, 7.571841715141778, 1.896726309532006, - 6.2784285288595285, - -1.092446129812937, - 13.89753245852824, - 0.5403778096834675, - 162.78732709313485, + 6.27842852885952, + -1.092446129812936, + 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2.3492504244611907, - -0.00257084626292421, - 6.2784285288595285, - 1.092446129812937, - 2.209684205709772, - 0.3785136675919948, - 1.010029485404967, - 1.1538881926479467, - 2.3492504244611907, - 0.00257084626292421, + 2.4782218862841085e-16, + 2.3492504244611916, + -0.0025708462629236437, + 6.27842852885952, + 1.092446129812936, + 2.209684205709768, + 0.37851366759199506, + 1.0100294854049672, + 1.1538881926479447, + 2.3492504244611916, + 0.0025708462629236437, 157.77169861661818, - 2.3602113202705795e-16 + 1.8291637732096988e-16 ] ] }, @@ -318,37 +318,37 @@ "complex128", [ 183.5462806981574, - 3.0682747163517545e-16, + 3.1862852823652825e-16, 14.611278574819341, - 0.5413417007197885, - 9.364522288406707, + 0.5413417007197864, + 9.364522288406711, -0.9447485075287912, - 7.072995621166221, - 0.48987328415760967, + 7.072995621166224, + 0.4898732841576092, 14.611278574819341, - -0.5413417007197885, + -0.5413417007197864, 163.53584037167016, - 3.776338112432928e-16, + 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newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json index cbf668c87..693399b92 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-calc_alpha-orbital_6-pz_print.json @@ -124,8 +124,8 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -463.7681517449111, - "odd_energy": 2.0446376471316707, + "energy": -463.76815175851675, + "odd_energy": 2.044637636247117, "homo_energy": -11.4485, "lumo_energy": -1.3854, "mp1_energy": null, @@ -276,14 +276,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -463.7681517460635 + "Etot": -463.7681517579774 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6574081096424734 + "Etot": 0.6574081096435619 } ] }, @@ -297,50 +297,50 @@ ], 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b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json index 596fb65d1..51be4cdcc 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-final-ki_final.json @@ -274,14 +274,14 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.8127893936776 + "Etot": -465.81278939367786 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 5.564673700381411 + "Etot": 5.564673700381139 } ] }, @@ -295,50 +295,50 @@ ], "complex128", [ - -22.25165371634933, - -1.0147099425512458e-16, - -3.82387788989852, - -3.8903633127546745e-08, - -3.667096517968305, - 6.121226284563359e-08, - -3.7658445584337827, - -2.1247243311431604e-08, + -22.251653944925014, + 6.749837798810525e-16, + -3.8238781487187703, + -3.9019439729137625e-08, + -3.667097038075915, + 6.111528373237675e-08, + -3.7658438559874274, + -2.1308062306654357e-08, 0.0, 0.0, 0.0, 0.0, - -3.82387788989852, - 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-1.508416240681345, - -1.3159629930970761e-05, - 0.5199955232403191, - 1.8116375763253963e-16 + -1.5084162406806005, + -1.3159628835855807e-05, + 0.5199955232446737, + -1.9190051148361332e-16 ] ] } @@ -643,20 +643,20 @@ "skip_qc": false, "_alphas": [ [ - 0.574648659804035, - 0.5797656281200252, - 0.5182535828682413, - 0.5174626318380361, - 0.4975866400614232, - 0.546796067110314 + 0.5746486574075249, + 0.5797652094363628, + 0.5182538772431614, + 0.5174626399367024, + 0.49758664006364606, + 0.5467960671086559 ], [ - 0.574648659804035, - 0.5797656281200252, - 0.5182535828682413, - 0.5174626318380361, - 0.4975866400614232, - 0.546796067110314 + 0.5746486574075249, + 0.5797652094363628, + 0.5182538772431614, + 0.5174626399367024, + 0.49758664006364606, + 0.5467960671086559 ] ], "fixed_band": null, @@ -680,5 +680,5 @@ ], "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json index ce132ed41..bd8e82803 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_dummy.json @@ -245,38 +245,38 @@ ], "complex128", [ - 183.7821922911278, - 1.0620950941217607e-16, - 13.721934952553404, - -0.5377875960995796, - 8.789955652384725, + 183.78219229112779, + 8.260739620947026e-17, + 13.721934952553408, + -0.5377875960995783, + 8.789955652384723, -0.7907752050453334, - 7.477031455901073, + 7.477031455901069, 1.8998278903898294, - 13.721934952553404, - 0.5377875960995796, - 162.88804834286296, - -3.4960630181507965e-16, - 4.93634876002825, - 0.1516722358740446, + 13.721934952553408, + 0.5377875960995783, + 162.88804834286304, + -5.664507168649392e-16, + 4.9363487600282525, + 0.1516722358740443, 3.5358939463335353, - 0.18239327530489552, - 8.789955652384725, + 0.18239327530489474, + 8.789955652384723, 0.7907752050453334, - 4.93634876002825, - -0.1516722358740446, + 4.9363487600282525, + -0.1516722358740443, 156.44505772537514, - 2.5962324522976375e-16, - 1.9454485841751765, - -0.2048304610578567, - 7.477031455901073, + -2.3602113202705794e-17, + 1.9454485841751776, + -0.20483046105785907, + 7.477031455901069, -1.8998278903898294, 3.5358939463335353, - -0.18239327530489552, - 1.9454485841751765, - 0.2048304610578567, - 157.2546277119733, - 6.018538866689977e-16 + -0.18239327530489474, + 1.9454485841751776, + 0.20483046105785907, + 157.25462771197328, + 3.0682747163517545e-16 ] ] }, @@ -288,38 +288,38 @@ ], "complex128", [ - 183.7991815745332, - -2.3602113202705795e-16, - 12.93831458905349, - 1.0851260652242265, - 9.35810237358192, - 0.2970643764354302, - 7.375005746666096, - 0.9408091942046714, - 12.93831458905349, - -1.0851260652242265, - 163.8275187500681, - 5.339978112112186e-16, - 5.450556637047695, - 0.7256744938508584, - 3.680113476313602, - -1.4915529694932639, - 9.35810237358192, - -0.2970643764354302, - 5.450556637047695, - -0.7256744938508584, - 159.69871811423852, - 9.440845281082317e-17, - 2.5085171043232677, - -0.07788891080257022, - 7.375005746666096, - -0.9408091942046714, - 3.680113476313602, - 1.4915529694932639, - 2.5085171043232677, - 0.07788891080257022, + 183.79918157453315, + -2.1241901882435215e-16, + 12.938314589053487, + 1.085126065224227, + 9.35810237358191, + 0.29706437643543077, + 7.3750057466660985, + 0.9408091942046729, + 12.938314589053487, + -1.085126065224227, + 163.82751875006807, + 3.0682747163517545e-16, + 5.450556637047697, + 0.7256744938508569, + 3.680113476313604, + -1.4915529694932623, + 9.35810237358191, + -0.29706437643543077, + 5.450556637047697, + -0.7256744938508569, + 159.6987181142384, + 1.5341373581758765e-16, + 2.508517104323266, + -0.07788891080256731, + 7.3750057466660985, + -0.9408091942046729, + 3.680113476313604, + 1.4915529694932623, + 2.508517104323266, + 0.07788891080256731, 156.52471112724467, - 3.0682747163517545e-16 + 1.6521479241894055e-16 ] ] } @@ -364,5 +364,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json index f1c707dbc..9bd9c2906 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-dft_init.json @@ -120,7 +120,7 @@ "__ase_objtype__": "atoms" }, "results": { - "energy": -465.81278978660777, + "energy": -465.812789789329, "odd_energy": 0.0, "homo_energy": -7.1616, "lumo_energy": -1.3858, @@ -272,43 +272,43 @@ { "iteration": 1, "eff iteration": 1, - "Etot": -465.8127893936776 + "Etot": -465.81278939367786 }, { "iteration": 2, "eff iteration": 2, - "Etot": -465.8127897002854 + "Etot": -465.8127897002857 }, { "iteration": 3, "eff iteration": 3, - "Etot": -465.8127897596375, - "delta_E": 3.066076222934689e-07 + "Etot": -465.81278975963835, + "delta_E": 3.066077189677333e-07 }, { "iteration": 4, "eff iteration": 4, - "Etot": -465.81278978216636, - "delta_E": 5.9352192531125573e-08 + "Etot": -465.81278978216557, + "delta_E": 5.9352869250913926e-08 }, { "iteration": 5, "eff iteration": 5, - "Etot": -465.8127897866914, - "delta_E": 2.2528775194755666e-08 + "Etot": -465.81278978669275, + "delta_E": 2.2527131732409126e-08 }, { "iteration": 6, "eff iteration": 6, - "Etot": -465.8127897877505, - "delta_E": 4.5251285597889625e-09 + "Etot": -465.8127897877515, + "delta_E": 4.527255393414058e-09 } ], "empty": [ { "iteration": 1, "eff iteration": 1, - "Etot": 0.6558723206183116 + "Etot": 0.6558678980103243 } ] }, @@ -322,50 +322,50 @@ ], "complex128", [ - -16.994944812055888, - 7.072010078859531e-16, - -3.823887970864303, - -3.890799685649751e-08, - -3.667161290130297, - 6.121860317709283e-08, - -3.7659142039601456, - -2.1254964938320304e-08, + -16.994944896299618, + 8.095226520340342e-16, + -3.823888481551765, + -3.902382045264094e-08, + -3.6671617232364193, + 6.112165924210494e-08, + -3.765913398805769, + -2.1315734638997055e-08, 0.0, 0.0, 0.0, 0.0, - -3.823887970864303, - 3.890799685649751e-08, - -16.52996690926376, - 1.1980078878491791e-15, - -3.5315512142679473, - 1.2673844558277106e-07, - -3.677097225891946, - -4.0873402645705194e-08, + -3.823888481551765, + 3.902382045264094e-08, + -16.52996738792488, + 6.171281077081377e-16, + -3.531551251183801, + 1.2668699856832104e-07, + -3.67709668722787, + -4.087287605447035e-08, 0.0, 0.0, 0.0, 0.0, - -3.667161290130297, - -6.121860317709283e-08, - -3.5315512142679473, - -1.2673844558277106e-07, - -10.533591899814036, - 7.902742335000507e-16, - -3.5079950064232803, - -1.1146983224132285e-07, + -3.6671617232364193, + -6.112165924210494e-08, + -3.531551251183801, + -1.2668699856832104e-07, + -10.533590649247909, + 2.248455209815264e-15, + -3.5079941550096754, + -1.1143827854403669e-07, 0.0, 0.0, 0.0, 0.0, - -3.7659142039601456, - 2.1254964938320304e-08, - -3.677097225891946, - 4.0873402645705194e-08, - -3.5079950064232803, - 1.1146983224132285e-07, - -10.811433689083655, - 1.5096760642718575e-15, + -3.765913398805769, + 2.1315734638997055e-08, + -3.67709668722787, + 4.087287605447035e-08, + -3.5079941550096754, + 1.1143827854403669e-07, + -10.811431139636236, + 1.1870679702085777e-15, 0.0, 0.0, 0.0, @@ -378,10 +378,10 @@ 0.0, 0.0, 0.0, - -0.19168419616272897, - 8.802779080812903e-17, - -1.5083919087714612, - 1.3159603434817684e-05, + -0.19168592789202932, + 5.556919044592745e-17, + -1.508392209713452, + 1.3159610657885693e-05, 0.0, 0.0, 0.0, @@ -390,10 +390,10 @@ 0.0, 0.0, 0.0, - -1.5083919087714612, - -1.3159603434817684e-05, - 0.5196203564720143, - 2.6685313907547633e-16 + -1.508392209713452, + -1.3159610657885693e-05, + 0.5196198768971692, + 3.1945761476693573e-16 ] ] }, @@ -405,50 +405,50 @@ ], "complex128", [ - -16.994944812055873, - 3.1157359474268776e-17, - -3.823887970864303, - -3.890799755962935e-08, - -3.667161290130297, - 6.121860367021494e-08, - -3.7659142039601434, - -2.1254966289482023e-08, + -16.994944896299604, + 9.539679422732127e-16, + -3.823888481551767, + -3.9023820049757714e-08, + -3.6671617232364193, + 6.112166017608938e-08, + -3.7659133988057714, + -2.1315735055544555e-08, 0.0, 0.0, 0.0, 0.0, - -3.823887970864303, - 3.890799755962935e-08, - -16.52996690926377, - 5.36439344319123e-16, - -3.5315512142679504, - 1.267384462743001e-07, - -3.677097225891948, - -4.0873403455740695e-08, + -3.823888481551767, + 3.9023820049757714e-08, + -16.529967387924884, + 7.079769850698737e-16, + -3.531551251183798, + 1.2668699907797878e-07, + -3.67709668722787, + -4.087287633036467e-08, 0.0, 0.0, 0.0, 0.0, - -3.667161290130297, - -6.121860367021494e-08, - -3.5315512142679504, - -1.267384462743001e-07, - -10.533591899814036, - 5.640013619736464e-16, - -3.507995006423277, - -1.1146983178586438e-07, + -3.6671617232364193, + -6.112166017608938e-08, + -3.531551251183798, + -1.2668699907797878e-07, + -10.533590649247904, + 1.9943671762116775e-15, + -3.50799415500967, + -1.1143828095665925e-07, 0.0, 0.0, 0.0, 0.0, - -3.7659142039601434, - 2.1254966289482023e-08, - -3.677097225891948, - 4.0873403455740695e-08, - -3.507995006423277, - 1.1146983178586438e-07, - -10.811433689083655, - 1.3587139792359381e-15, + -3.7659133988057714, + 2.1315735055544555e-08, + -3.67709668722787, + 4.087287633036467e-08, + -3.50799415500967, + 1.1143828095665925e-07, + -10.811431139636236, + 8.875797173167149e-16, 0.0, 0.0, 0.0, @@ -461,10 +461,10 @@ 0.0, 0.0, 0.0, - -0.19168419616290105, - 4.610075846636906e-17, - -1.5083919087715345, - 1.3159603434882118e-05, + -0.1916859278921004, + 4.010731413166098e-17, + -1.508392209713458, + 1.3159610657955379e-05, 0.0, 0.0, 0.0, @@ -473,10 +473,10 @@ 0.0, 0.0, 0.0, - -1.5083919087715345, - -1.3159603434882118e-05, - 0.5196203564719379, - 1.9440123129488176e-16 + -1.508392209713458, + -1.3159610657955379e-05, + 0.5196198768971307, + 1.0977291134522314e-16 ] ] } @@ -521,5 +521,5 @@ "fixed_band": null, "kpts": null, "__koopmans_name__": "BenchGenKoopmansCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-pw2wan.json index 4c8e019d5..28ba1cba4 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-w2kcp.json index faed1a329..2fe41b45e 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json index 604d108fe..2f7295033 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann.json @@ -150,10 +150,10 @@ ] ], "spreads": [ - 0.44419226, - 0.46440437, + 0.44419225, + 0.46440436, 0.50746321, - 0.50127287 + 0.5012729 ] }, "_directory": { @@ -174,5 +174,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann_preproc.json index 9cfb88b7e..9738218eb 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_1-wann_preproc.json @@ -147,5 +147,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-pw2wan.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-pw2wan.json index 58fcc700f..e762389af 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-pw2wan.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-pw2wan.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenPW2WannierCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-w2kcp.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-w2kcp.json index 4d93afd33..916387f2c 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-w2kcp.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-w2kcp.json @@ -110,5 +110,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWann2KCPCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann.json index b60c8d432..31e18b9ee 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann.json @@ -160,5 +160,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann_preproc.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann_preproc.json index cc2eee348..a9a3b6e4b 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann_preproc.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-block_2-wann_preproc.json @@ -145,5 +145,5 @@ "calc": {}, "skip_qc": false, "__koopmans_name__": "BenchGenWannier90Calculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json index 49fcdb2d1..7f5135cf9 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-nscf.json @@ -177,5 +177,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json index 971dbb85a..b72e9de44 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-init-wannier-scf.json @@ -166,5 +166,5 @@ } ], "__koopmans_name__": "BenchGenPWCalculator", - "__koopmans_module__": "tests.helpers.patches" + "__koopmans_module__": "tests.helpers.patches._benchmark" } \ No newline at end of file diff --git a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json index c35b4f133..6aead61e2 100644 --- a/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json +++ b/tests/benchmarks/tutorials-tutorial_5-tutorial_5b-snapshot_9-input_vectors_for_ml.json @@ -7,447 +7,447 @@ ], "float64", [ - 0.17202440720483628, - 0.04109200518728966, - 0.02904894999569088, - 0.0016422547900823905, - 0.0005871408710053338, - 0.0012797339318649755, - 0.0002545058550117299, - 0.18685256796112737, - 0.01729024677045244, - 0.00907522426638892, - 0.0008594117086815601, - -6.218444857693768e-05, - -0.0004403592122594296, - -0.0003144077350698861, - 0.12100912867915402, - 0.009364832632018, - 0.008928649524706619, - 0.0003091217158660809, - -0.0005981152240146786, - -0.0008102926016715854, - -0.000283652642859638, - 0.09168900233193952, - 0.004074557999143908, - 0.0043990321214997545, - 4.6321216416507334e-05, - -0.0004059433179492503, - -0.0004749874840044411, - -0.00013889894683725856, - 0.06394186333511809, - 0.0036360738415748307, - 0.004158239785059195, - 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+ 0.29138563356015684, + 0.8019493656492205, + 1.0683211368981178, + 1.0909149783961805, + 0.9486175646067234, + 0.730863031440205, + 0.5069158204622307, + 0.4722125802376497, + 1.2444499213073392, + 1.5837645435304297, + 1.533706465051785, + 1.256909410288025, + 0.9092444162973281, + 0.592102582418467, 0.7652563999476089, - 1.9320592667382996, - 2.3531211491212773, - 2.168958326424075, - 1.6851072731137464, - 1.1541381825951254, - 0.7136301656677149 + 1.932059266738293, + 2.3531211491212702, + 2.1689583264240615, + 1.6851072731137353, + 1.1541381825951182, + 0.7136301656677109 ] ] } From 32ff93de694a467bce88479726707b16efe6e72a Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Thu, 10 Aug 2023 18:16:20 +0200 Subject: [PATCH 3/8] Updated license to GPLv2 (#208) N.B. any program containing code that is GPLv2 must itself be GPL v2. QE is GPL v2 (although it is distributed as a submodule so it is not clear if we are really "containing" the QE code or simply redistributing it separately under its own license. Nevertheless, better safe than sorry! --- CITATION.cff | 2 +- LICENSE | 899 ++++++++++++++++--------------------------------- pyproject.toml | 2 +- 3 files changed, 284 insertions(+), 619 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index 826f353e6..2764087a2 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -70,4 +70,4 @@ preferred-citation: repository-code: https://github.com/epfl-theos/koopmans/ title: koopmans type: software -version: 1.0.0rc1 +version: 1.0.0 diff --git a/LICENSE b/LICENSE index f288702d2..d159169d1 100644 --- a/LICENSE +++ b/LICENSE @@ -1,622 +1,281 @@ GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 + Version 2, June 1991 - Copyright (C) 2007 Free Software Foundation, Inc. + Copyright (C) 1989, 1991 Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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THE ENTIRE RISK AS +TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE +PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING, +REPAIR OR CORRECTION. + + 12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING +WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR +REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, +INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING +OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED +TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY +YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER +PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE +POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS @@ -628,15 +287,15 @@ free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively -state the exclusion of warranty; and each file should have at least +convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) - This program is free software: you can redistribute it and/or modify + This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by - the Free Software Foundation, either version 3 of the License, or + the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, @@ -644,31 +303,37 @@ the "copyright" line and a pointer to where the full notice is found. MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. - You should have received a copy of the GNU General Public License - along with this program. If not, see . + You should have received a copy of the GNU General Public License along + with this program; if not, write to the Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. Also add information on how to contact you by electronic and paper mail. - If the program does terminal interaction, make it output a short -notice like this when it starts in an interactive mode: +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: - Copyright (C) - This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + Gnomovision version 69, Copyright (C) year name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate -parts of the General Public License. Of course, your program's commands -might be different; for a GUI interface, you would use an "about box". - - You should also get your employer (if you work as a programmer) or school, -if any, to sign a "copyright disclaimer" for the program, if necessary. -For more information on this, and how to apply and follow the GNU GPL, see -. - - The GNU General Public License does not permit incorporating your program -into proprietary programs. If your program is a subroutine library, you -may consider it more useful to permit linking proprietary applications with -the library. If this is what you want to do, use the GNU Lesser General -Public License instead of this License. But first, please read -. +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + , 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. diff --git a/pyproject.toml b/pyproject.toml index c2e119870..370f7570d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [project] name = "koopmans" -version = "1.0.0-rc.1" +version = "1.0.0" description = "Koopmans spectral functional calculations with python and Quantum ESPRESSO" readme = "README_pypi.rst" requires-python = ">=3.8" From 92bce54c651f28ad2deebf923424626e8dbd84fb Mon Sep 17 00:00:00 2001 From: Riccardo De Gennaro Date: Fri, 11 Aug 2023 16:26:13 +0200 Subject: [PATCH 4/8] Introducing offset_nscf (#202) We introduce a new attribute `offset_nscf` for the `Kpoints` class. This is an offset of the k-point grid that applies (when present) to the PWnscf calculations only and (again, if present) to the subsequent Wannier90 calculations. To be able to exploit symmetries in the PWscf calculation, the latter will still use the offset defined by `offset`. `offset_nscf` works as `offset` but accepts also float values, which allow to shift the k-point grid of any value. When `koffset_nscf` is not defined, the PWnscf calculation will still consider the value of `offset`. --- pyproject.toml | 2 +- src/koopmans/bands.py | 2 +- src/koopmans/kpoints.py | 29 ++++++++++++++++++++++++++ src/koopmans/settings/_wannier90.py | 14 +++++++++++-- src/koopmans/workflows/_singlepoint.py | 8 ++++++- src/koopmans/workflows/_workflow.py | 6 +++++- tests/helpers/strategies.py | 9 ++++++-- 7 files changed, 62 insertions(+), 8 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index 370f7570d..8df72c280 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,7 +30,7 @@ dependencies = [ "pybtex>=0.24", "spglib>=1.9", "upf-to-json>=0.9.5", - "ase-koopmans==0.1.1", + "ase-koopmans==0.1.4", "scikit-learn>=1.0", "deepdiff>=5.8.1", ] diff --git a/src/koopmans/bands.py b/src/koopmans/bands.py index bd0a03110..0a79b9c18 100644 --- a/src/koopmans/bands.py +++ b/src/koopmans/bands.py @@ -161,7 +161,7 @@ def _check_array_shape_match(self, array, array_name): f'array of length {len(array)}' for i, (subarray, n_bands) in enumerate(zip(array, self.n_bands)): assert len(subarray) == n_bands, f'Bands.{array_name}[{i}] must be length {n_bands} but you provided an ' \ - f'array with length {len(subarray)}' + f'array with length {len(subarray)}. The file_alpharef files should reflect the number of states in the supercell.' @property def filling(self) -> List[List[bool]]: diff --git a/src/koopmans/kpoints.py b/src/koopmans/kpoints.py index 962d8d286..a49744389 100644 --- a/src/koopmans/kpoints.py +++ b/src/koopmans/kpoints.py @@ -26,6 +26,9 @@ class Kpoints: offset : List[int] a list of three integers, either zero or one. If one, the regular k-point grid is offset by half a grid step in that dimension + offset_nscf : Union[List[Union[int, float]]], int, float] + a list of three numbers, within the interval (-1, 1]. + It has the same meaning of offset, but it is applied only to the grid of PWnscf calculations. Additionally it allows to provide explicitly any fractional offset. path : ase.dft.kpoints.BandPath an ASE ``BandPath`` object specifying the k-path as defined by the special points of the Bravais lattice @@ -35,10 +38,12 @@ class Kpoints: _grid: Optional[List[int]] _offset: Optional[List[int]] + _offset_nscf: Optional[Union[List[Union[int, float]], int, float]] _path: Optional[BandPath] gamma_only: bool def __init__(self, grid: Optional[List[int]] = [1, 1, 1], offset: Optional[List[int]] = [0, 0, 0], + offset_nscf: Optional[Union[List[Union[int, float]], int, float]] = None, path: Optional[Union[str, BandPath]] = None, gamma_only: bool = False, cell: Optional[Cell] = None, density: float = 10.0): """ @@ -57,9 +62,11 @@ def __init__(self, grid: Optional[List[int]] = [1, 1, 1], offset: Optional[List[ raise ValueError(f'gamma_only = {gamma_only} and grid != None are incompatible') self.grid = None self.offset = [0, 0, 0] + self.offset_nscf = None else: self.grid = grid self.offset = offset + self.offset_nscf = offset_nscf self.set_path(path, cell, density) @@ -100,6 +107,28 @@ def offset(self, value: Optional[List[int]]): raise ValueError('"offset" must only contain either 0 or 1s') self._offset = value + @property + def offset_nscf(self) -> Optional[Union[List[Union[int, float]], int, float]]: + return self._offset_nscf + + @offset_nscf.setter + def offset_nscf(self, value: Optional[Union[List[Union[int, float]], int, float]]): + if isinstance(value, list): + if len(value) != 3: + raise ValueError('"offset" must be a list of three numbers') + if any([k <= -1 or k > 1 for k in value]): + raise ValueError('"offset_nscf" elements take values within (-1, 1]') + if all([k - int(k) == 0 for k in value]): + self._offset_nscf = [int(k) for k in value] + else: + self._offset_nscf = value + elif isinstance(value, (int, float)): + self._offset_nscf = int(value) if value - int(value) == 0 else value + elif value is None: + self._offset_nscf = value + else: + raise ValueError('"offset_nscf" must be a number or a list of three numbers') + @property def path(self) -> Optional[BandPath]: return self._path diff --git a/src/koopmans/settings/_wannier90.py b/src/koopmans/settings/_wannier90.py index 446d58603..7dbfd799c 100644 --- a/src/koopmans/settings/_wannier90.py +++ b/src/koopmans/settings/_wannier90.py @@ -1,7 +1,7 @@ from typing import Any import numpy as np -from ase.dft.kpoints import BandPath +from ase.dft.kpoints import BandPath, monkhorst_pack from ase.io.wannier90 import construct_kpoint_path, proj_string_to_dict, formatted_str_to_list from ._utils import SettingsDict @@ -30,7 +30,7 @@ def update(self, *args, **kwargs) -> None: @property def _other_valid_keywords(self): - return ['kgrid', 'kpath'] + return ['kgrid', 'koffset', 'kpath'] def __setitem__(self, key: str, value: Any): if key == 'kgrid': @@ -53,6 +53,16 @@ def __setitem__(self, key: str, value: Any): kpts /= value kpts[kpts >= 0.5] -= 1 self.kpoints = kpts + elif key == 'koffset': + if self.mp_grid is None: + raise ValueError('Cannot offset the list of k-points if "kpoints" has not been defined yet. ' + \ + 'Check that "kgrid" is provided before "koffset"') + if isinstance(value, int) or isinstance(value, list) and all([isinstance(k, int) for k in value]): + # For koffset = [1, 1, 1], PW shifts the k-grid by half a grid step + self.kpoints += np.array(value) / self.mp_grid / 2 + else: + # For a generic non-integer offset, we apply it as it is + self.kpoints = monkhorst_pack(self.mp_grid) + np.array(value) elif key == 'kpath': # Wannier90 calls the kpath "kpoint_path'. Furthermore, in Wannier90 the length of this BandPath is # specified by bands_plot_num, so we must adjust the input accordingly diff --git a/src/koopmans/workflows/_singlepoint.py b/src/koopmans/workflows/_singlepoint.py index 08f2f7bb5..0db43748b 100644 --- a/src/koopmans/workflows/_singlepoint.py +++ b/src/koopmans/workflows/_singlepoint.py @@ -97,11 +97,17 @@ def _run(self) -> None: # We only need to do the smooth interpolation the first time (i.e. for KI) redo_smooth_dft = None if functional == 'ki' else False + # For pKIPZ should not be recalculated + if self.parameters.calculate_alpha: + calculate_alpha = (functional != 'pkipz') + else: + calculate_alpha = self.parameters.calculate_alpha + # Create a KC workflow for this particular functional kc_workflow = KoopmansDSCFWorkflow.fromparent(self, functional=functional, restart_from_old_ki=restart_from_old_ki, redo_smooth_dft=redo_smooth_dft, - calculate_alpha=(functional != 'pkipz')) + calculate_alpha=calculate_alpha) # Transform to the supercell if functional == 'kipz': diff --git a/src/koopmans/workflows/_workflow.py b/src/koopmans/workflows/_workflow.py index 3a7ee6092..2590a26c9 100644 --- a/src/koopmans/workflows/_workflow.py +++ b/src/koopmans/workflows/_workflow.py @@ -645,7 +645,11 @@ def new_calculator(self, elif kw == 'kpath': val = self.kpoints.path elif kw == 'koffset': - val = self.kpoints.offset + if (calc_class == calculators.PWCalculator and all_kwargs['calculation'] == 'nscf' or \ + calc_class == calculators.Wannier90Calculator) and self.kpoints.offset_nscf is not None: + val = self.kpoints.offset_nscf + else: + val = self.kpoints.offset elif kw == 'gamma_only': val = self.kpoints.gamma_only elif kw == 'pseudo_dir': diff --git a/tests/helpers/strategies.py b/tests/helpers/strategies.py index c0b825888..58fc5a582 100644 --- a/tests/helpers/strategies.py +++ b/tests/helpers/strategies.py @@ -72,6 +72,7 @@ def bandpaths(draw: Callable) -> BandPath: _grids = lists(integers(), min_size=3, max_size=3) _offsets = lists(integers(min_value=0, max_value=1), min_size=3, max_size=3) +_offsets_nscf = lists(floats(min_value=0, max_value=1), min_size=3, max_size=3) @composite @@ -80,11 +81,13 @@ def _kpoints_via_bandpath(draw) -> Kpoints: if gamma_only: grid = None offset = None + offset_nscf = None else: grid = draw(_grids) offset = draw(_offsets) + offset_nscf = draw(_offsets_nscf) path = draw(bandpaths()) - return Kpoints(grid, offset, path, gamma_only) + return Kpoints(grid, offset, offset_nscf, path, gamma_only) @composite @@ -93,13 +96,15 @@ def _kpoints_via_pathstr(draw) -> Kpoints: if gamma_only: grid = None offset = None + offset_nscf = None else: grid = draw(_grids) offset = draw(_offsets) + offset_nscf = draw(_offsets_nscf) cell = draw(ase_cells()) density = draw(floats(min_value=1.0, max_value=50.0)) path = cell.bandpath().path - return Kpoints(grid, offset, path, gamma_only, cell, density) + return Kpoints(grid, offset, offset_nscf, path, gamma_only, cell, density) kpoints = _kpoints_via_bandpath() | _kpoints_via_pathstr() From 144a677f93d42bc386e4bf44a921dd8023b0c9a2 Mon Sep 17 00:00:00 2001 From: Nicola Colonna <30554261+nscolonna@users.noreply.github.com> Date: Fri, 11 Aug 2023 16:34:49 +0200 Subject: [PATCH 5/8] Enable scf and nscf to have different k-points grid (#209) Enable scf and nscf to have different k-point grids when initializing the MLWFs in the DFPT workflow. This ensures that the coarse grid calculations are performed on the same electronic density as the subsequent fine grid calculations. --- src/koopmans/workflows/_koopmans_dfpt.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/koopmans/workflows/_koopmans_dfpt.py b/src/koopmans/workflows/_koopmans_dfpt.py index af7680953..1363a5d6f 100644 --- a/src/koopmans/workflows/_koopmans_dfpt.py +++ b/src/koopmans/workflows/_koopmans_dfpt.py @@ -20,7 +20,7 @@ class KoopmansDFPTWorkflow(Workflow): - def __init__(self, *args, **kwargs): + def __init__(self, scf_kgrid=None, *args, **kwargs): super().__init__(*args, **kwargs) # Check the consistency of keywords @@ -112,6 +112,8 @@ def __init__(self, *args, **kwargs): self._perform_ham_calc: bool = True + self._scf_kgrid = scf_kgrid + def _run(self): ''' This function runs the workflow from start to finish @@ -129,7 +131,7 @@ def _run(self): if self.parameters.dfpt_coarse_grid is not None: self.print('Coarse grid calculations', style='heading') - coarse_wf = self.__class__.fromparent(self) + coarse_wf = self.__class__.fromparent(self, scf_kgrid=self.kpoints.grid) coarse_wf.parameters.dfpt_coarse_grid = None coarse_wf.kpoints.grid = self.parameters.dfpt_coarse_grid coarse_wf._perform_ham_calc = False @@ -142,7 +144,7 @@ def _run(self): if key.startswith('w90'): self.calculator_parameters[key].write_u_matrices = True self.calculator_parameters[key].write_xyz = True - wf_workflow = WannierizeWorkflow.fromparent(self, force_nspin2=True) + wf_workflow = WannierizeWorkflow.fromparent(self, force_nspin2=True, scf_kgrid = self._scf_kgrid) wf_workflow.run() else: From d84bfce281ec28ec2c5360c89f46070870ab46ad Mon Sep 17 00:00:00 2001 From: Yannick Schubert <43602823+schuyann@users.noreply.github.com> Date: Wed, 23 Aug 2023 11:01:53 +0200 Subject: [PATCH 6/8] changed from_scratch handling in the trajectory wf (#211) Co-authored-by: Yannick Schubert --- src/koopmans/workflows/_trajectory.py | 12 +++++++----- 1 file changed, 7 insertions(+), 5 deletions(-) diff --git a/src/koopmans/workflows/_trajectory.py b/src/koopmans/workflows/_trajectory.py index c0fec6065..a3c56e831 100644 --- a/src/koopmans/workflows/_trajectory.py +++ b/src/koopmans/workflows/_trajectory.py @@ -97,11 +97,15 @@ def _run(self): snapshot = self.snapshots[i] self.ml.current_snapshot = i self.atoms.set_positions(snapshot.positions) + + # after each snapshot we want to set the from_scratch_parameter to its original value + # To do so, we save it here since it might get set from False to True during the calculation + # of the snapshot + from_scratch = self.parameters.from_scratch # If we are interested in the prediction of the eigenvalues, delete the final directory to make sure that # the final calculation is rerun. if self.get_evs: - from_scratch = self.parameters.from_scratch shutil.rmtree(Path(subdirectory) / 'final', ignore_errors=True) # Initialize and run the DSCF workflow @@ -109,10 +113,8 @@ def _run(self): self.bands = workflow.bands # reset the bands to the initial guesses workflow.run(subdirectory=subdirectory) - # Since we have deleted the final directory and therefore had to rerun, we must now make sure that - # from_scratch is set to its original value - if self.get_evs: - self.parameters.from_scratch = from_scratch + # Reset the from_scratch parameter to its original value + self.parameters.from_scratch = from_scratch # If necessary, save the results (e.g. for the convergence analysis) alphas = self.bands.alphas From d8470cde56662a5b426a517f1ed991a683e9bce4 Mon Sep 17 00:00:00 2001 From: Yannick Schubert <43602823+schuyann@users.noreply.github.com> Date: Wed, 23 Aug 2023 11:04:48 +0200 Subject: [PATCH 7/8] new check_if_bin2xml_routine (#210) Co-authored-by: Yannick Schubert --- src/koopmans/workflows/_ml.py | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/src/koopmans/workflows/_ml.py b/src/koopmans/workflows/_ml.py index 0e12d418e..6f4737c1c 100644 --- a/src/koopmans/workflows/_ml.py +++ b/src/koopmans/workflows/_ml.py @@ -158,12 +158,20 @@ def convert_bin2xml(self): def check_if_bin2xml_is_complete(self) -> bool: """ - Checks if the bin2xml conversion was already performed + Checks if the bin2xml conversion was already performed. + + For this we first check if the next step is complete, i.e. the decomposition into spherical harmonics and + radial basis functions. If we haven't yet computed the decomposition, we check if this step, i.e. the + conversion to xml, was already performed. This way we can delete the (possibly large) binary and xml files + and only keep the expansion coefficients and still be able to restart the calculation. """ - # If there are as many xml files as there are bands to solve, the calculation was already completed - return len([name for name in os.listdir(self.dirs['xml']) if os.path.isfile(self.dirs['xml'] / name)]) \ - == (self.num_bands_to_extract[0] + self.num_bands_to_extract[1] + 1) + if self.check_if_compute_decomposition_is_complete(): + return True + else: + # If there are as many xml files as there are bands to solve, the calculation was already completed + return len([name for name in os.listdir(self.dirs['xml']) if os.path.isfile(self.dirs['xml'] / name)]) \ + == (self.num_bands_to_extract[0] + self.num_bands_to_extract[1] + 1) def compute_decomposition(self): """ From 70ea20c93220f7812b06026f5fa80d887cb692f4 Mon Sep 17 00:00:00 2001 From: Yannick Schubert <43602823+schuyann@users.noreply.github.com> Date: Wed, 23 Aug 2023 15:27:57 +0200 Subject: [PATCH 8/8] Easier plotting of real space densities (#204) The purpose of this PR is to simplify calling `write_xsf` as a standalone routine (to plot the real space densities, e.g. for debugging). For this purpose 1. an additional flag was added to `read_xml_array`, to be able to return the array obtained from the xml file in the correct format that is required for the xsf-format (where the last element is equal to the first element in each dimension) 2. a small bug in `read_xml_array` was fixed (missing `" \n"`) --- src/koopmans/utils/_xml.py | 21 ++++++++++++++++++--- src/koopmans/utils/_xsf.py | 2 +- 2 files changed, 19 insertions(+), 4 deletions(-) diff --git a/src/koopmans/utils/_xml.py b/src/koopmans/utils/_xml.py index f62a92b5b..e13401636 100644 --- a/src/koopmans/utils/_xml.py +++ b/src/koopmans/utils/_xml.py @@ -35,9 +35,20 @@ def read_xml_nr(xml_file: Path, string: str = 'EFFECTIVE-POTENTIAL') -> List[int return _get_nr(branch) -def read_xml_array(xml_file: Path, norm_const: float, string: str = 'EFFECTIVE-POTENTIAL') -> np.ndarray: +def read_xml_array( + xml_file: Path, norm_const: float, string: str = 'EFFECTIVE-POTENTIAL', retain_final_element: bool=False + ) -> np.ndarray: """ - Loads an array from an xml file + Loads an array from an xml file. + + :param xml_file: The xml file to read from + :param norm_const: The normalization constant to multiply the array with (in our case 1/((Bohr radii)^3) + :param string: The name of the field in the xml file that contains the array, in our case either + 'EFFECTIVE-POTENTIAL' or 'CHARGE-DENSITY' + :param retain_final_element: If True, the array is returned in with periodic boundary conditions, i.e. the last + element in each dimension is equal to the first element in each dimension. This is required for the xsf format. + + :return: The array """ # Load the branch of the xml tree @@ -60,4 +71,8 @@ def read_xml_array(xml_file: Path, norm_const: float, string: str = 'EFFECTIVE-P array_xml[k, j, i] = rho_tmp[(j % (nr_xml[1]-1))*(nr_xml[0]-1)+(i % (nr_xml[0]-1))] array_xml *= norm_const - return array_xml[:-1, :-1, :-1] + if retain_final_element: + # the xsf format requires an array where the last element is equal to the first element in each dimension + return array_xml + else: + return array_xml[:-1, :-1, :-1] diff --git a/src/koopmans/utils/_xsf.py b/src/koopmans/utils/_xsf.py index c166ac8d8..2024e2bc4 100644 --- a/src/koopmans/utils/_xsf.py +++ b/src/koopmans/utils/_xsf.py @@ -28,7 +28,7 @@ def write_xsf(filename: Path, atoms: Atoms, arrays: List[np.ndarray], nr_xml: Tu out.write('CRYSTAL\n\n') out.write('PRIMVEC\n\n') for vec in cell_parameters: - out.write("\t" + " ".join([f"{x:13.10f}" for x in vec])) + out.write("\t" + " ".join([f"{x:13.10f}" for x in vec])+ " \n") out.write('PRIMCOORD\n') out.write(f"\t{len(symbols)}\t1\n") for symbol, pos in zip(symbols, positions):