From 3787f3c380c460555ff415fb7490d33a38bf408c Mon Sep 17 00:00:00 2001 From: obackhouse Date: Fri, 12 Apr 2024 21:28:07 +0000 Subject: [PATCH] deploy: 532c26233deb140ff507886d4629bf3176654826 --- .buildinfo | 2 +- .doctrees/api.doctree | Bin 2777 -> 0 bytes .doctrees/api/modules.doctree | Bin 2758 -> 0 bytes .doctrees/api/momentGW.doctree | Bin 1125338 -> 0 bytes .doctrees/api/momentGW.pbc.doctree | Bin 747515 -> 0 bytes .doctrees/api/momentGW.pbc.uhf.doctree | Bin 485181 -> 0 bytes .doctrees/api/momentGW.uhf.doctree | Bin 522501 -> 0 bytes .doctrees/environment.pickle | Bin 4247918 -> 0 bytes .doctrees/index.doctree | Bin 4997 -> 0 bytes _sources/api.rst.txt | 1 + _sources/index.rst.txt | 9 ++------- api.html | 1 + index.html | 18 ++++++++++++++++++ searchindex.js | 2 +- 14 files changed, 24 insertions(+), 9 deletions(-) delete mode 100644 .doctrees/api.doctree delete mode 100644 .doctrees/api/modules.doctree delete mode 100644 .doctrees/api/momentGW.doctree delete mode 100644 .doctrees/api/momentGW.pbc.doctree delete mode 100644 .doctrees/api/momentGW.pbc.uhf.doctree delete mode 100644 .doctrees/api/momentGW.uhf.doctree delete mode 100644 .doctrees/environment.pickle delete mode 100644 .doctrees/index.doctree diff --git a/.buildinfo b/.buildinfo index 7afd115b..e23254b2 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. 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z8G{2=VA!>xLS>^BJsw-~MuHUHXnV+M4$h!q3E{%0I0B<6*Urq109sR@qUwu$d`Yo^ z)*ZW7wwfSoG%mv0nOUdFagJKcw2N>8{{aD`2Vics{TNsqN1pZ&_jSyvL@DJ$V2}e=@+o%yjIWtxsKEVAC@rzGx^g kq1bR9QkKLUbFl++qil0Qo{9Y|(hY6YD+7eByRy;XKVw;eP5=M^ diff --git a/_sources/api.rst.txt b/_sources/api.rst.txt index ef0a1a67..f3266799 100644 --- a/_sources/api.rst.txt +++ b/_sources/api.rst.txt @@ -3,5 +3,6 @@ API Documentation .. toctree:: :maxdepth: 2 + :caption: Contents: api/modules diff --git a/_sources/index.rst.txt b/_sources/index.rst.txt index 1e0a049f..6b8dc812 100644 --- a/_sources/index.rst.txt +++ b/_sources/index.rst.txt @@ -1,8 +1,3 @@ -.. momentGW documentation master file, created by - sphinx-quickstart on Fri Apr 12 20:42:32 2024. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - Welcome to momentGW's documentation! ==================================== @@ -10,8 +5,8 @@ Welcome to momentGW's documentation! :maxdepth: 2 :caption: Contents: - readme - api/modules +.. mdinclude:: + ../README.md Indices and tables diff --git a/api.html b/api.html index 3b2d4d36..e7b8a36a 100644 --- a/api.html +++ b/api.html @@ -33,6 +33,7 @@

API Documentation

+

Contents:

  • momentGW
    • momentGW package
    • diff --git a/index.html b/index.html index 8c2027b1..411c5511 100644 --- a/index.html +++ b/index.html @@ -34,6 +34,24 @@

      Welcome to momentGW’s documentation!

      +
      +

      momentGW

      +

      Implementations of the GW approximation and associated methods, using moment-conserving solutions to the Dyson equation.

      +

      This repository contains the implementation and data for the paper “A ‘moment-conserving’ reformulation of GW theory”.

      +
      +

      Installation

      +

      The momentGW package, along with dependencies, can be installed as

      +
      git clone git@github.com:BoothGroup/momentGW.git
      +cd momentGW
      +python -m pip install . --user
      +
      +
      +
      +
      +

      Usage

      +

      The momentGW classes behave similarly to other post-mean-field method classes in PySCF. The examples directory contains examples for each solver.

      +
      +

Indices and tables

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"momentGW.thc.Integrals.cou"]], "cou (momentgw.thc.dtda property)": [[2, "momentGW.thc.dTDA.cou"]], "cpbse (class in momentgw.bse)": [[2, "momentGW.bse.cpBSE"]], "drpa (class in momentgw.rpa)": [[2, "momentGW.rpa.dRPA"]], "dtda (class in momentgw.tda)": [[2, "momentGW.tda.dTDA"]], "dtda (class in momentgw.thc)": [[2, "momentGW.thc.dTDA"]], "damping (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.damping"]], "damping (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.damping"]], "damping (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.damping"]], "diagonal_se (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.diagonal_se"]], "diis_space (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.diis_space"]], "diis_space (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.diis_space"]], "diis_space (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space"]], "diis_space_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space_qp"]], "dtype (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.dtype"]], "dump_times() (in module momentgw.logging)": [[2, "momentGW.logging.dump_times"]], "einsum() (in module momentgw.util)": [[2, "momentGW.util.einsum"]], "energy_gm() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_gm"]], "energy_hf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_hf"]], "energy_nuc() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_nuc"]], "estimate_error_clencur() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.estimate_error_clencur"]], "eta (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.eta"]], "eta (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.eta"]], "evgw (class in momentgw.evgw)": [[2, "momentGW.evgw.evGW"]], "eval_diag_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_offset_integral"]], "excitation (momentgw.bse.bse attribute)": [[2, "momentGW.bse.BSE.excitation"]], "extrapolate() (momentgw.util.diis method)": [[2, "momentGW.util.DIIS.extrapolate"]], "fock_diis_min_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_min_space"]], "fock_diis_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_space"]], "fock_loop (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_loop"]], "fock_loop (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.fock_loop"]], "fock_opts (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_opts"]], "format_time() (momentgw.util.timer static method)": [[2, "momentGW.util.Timer.format_time"]], "fsgw (class in momentgw.fsgw)": [[2, "momentGW.fsgw.fsGW"]], "g0 (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.g0"]], "galitskii_migdal() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal"]], "galitskii_migdal_g0() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal_g0"]], "gen_clencur_quad_inf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_clencur_quad_inf"]], "gen_gausslag_quad_semiinf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"]], "get_compression_metric() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_compression_metric"]], "get_compression_metric() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_compression_metric"]], "get_fock() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.get_fock"]], "get_fock() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_fock"]], "get_j() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_j"]], "get_j() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_j"]], "get_jk() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_jk"]], "get_k() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_k"]], "get_k() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_k"]], "get_optimal_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.get_optimal_quad"]], "get_veff() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_veff"]], "grid (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.grid"]], "h1e (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.h1e"]], "hartree_fock() (in module momentgw.energy)": [[2, "momentGW.energy.hartree_fock"]], "has_fock_loop (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.has_fock_loop"]], "has_fock_loop (momentgw.qsgw.qsgw property)": [[2, "momentGW.qsgw.qsGW.has_fock_loop"]], "import_thc_components() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.import_thc_components"]], "init_gf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.init_gf"]], "init_logging() (in module momentgw.logging)": [[2, "momentGW.logging.init_logging"]], "integrate() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.integrate"]], "is_bare (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.is_bare"]], "kernel() (in module momentgw.bse)": [[2, "momentGW.bse.kernel"]], "kernel() (in module momentgw.evgw)": [[2, "momentGW.evgw.kernel"]], "kernel() (in module momentgw.fsgw)": [[2, "momentGW.fsgw.kernel"]], "kernel() (in module momentgw.gw)": [[2, "momentGW.gw.kernel"]], "kernel() (in module momentgw.qsgw)": [[2, "momentGW.qsgw.kernel"]], "kernel() (in module momentgw.scgw)": [[2, "momentGW.scgw.kernel"]], "kernel() (momentgw.base.base method)": [[2, "momentGW.base.Base.kernel"]], "kernel() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.kernel"]], "kernel() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.kernel"]], "kernel() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.kernel"]], "kernel() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.kernel"]], "kernel() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.kernel"]], "lap() (momentgw.util.timer method)": [[2, "momentGW.util.Timer.lap"]], "list_union() (in module momentgw.util)": [[2, "momentGW.util.list_union"]], "make_rdm1() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.make_rdm1"]], "make_rdm1() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.make_rdm1"]], "max_cycle (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.max_cycle"]], "max_cycle (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.max_cycle"]], "max_cycle (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.max_cycle"]], "max_cycle_inner (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.max_cycle_inner"]], "max_cycle_outer (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.max_cycle_outer"]], "max_cycle_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.max_cycle_qp"]], "minimize_chempot() (in module momentgw.fock)": [[2, "momentGW.fock.minimize_chempot"]], "mo_coeff (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_coeff"]], "mo_coeff (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.mo_coeff"]], "mo_coeff_g (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_coeff_g"]], "mo_coeff_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_coeff_w"]], "mo_coeff_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_coeff_with_frozen"]], "mo_energy (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_energy"]], "mo_energy_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_energy_with_frozen"]], "mo_occ (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_occ"]], "mo_occ_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.mo_occ_w"]], "mo_occ_with_frozen (momentgw.base.base property)": [[2, "momentGW.base.Base.mo_occ_with_frozen"]], "module": [[2, "module-momentGW"], [2, "module-momentGW.base"], [2, "module-momentGW.bse"], [2, "module-momentGW.energy"], [2, "module-momentGW.evgw"], [2, "module-momentGW.fock"], [2, "module-momentGW.fsgw"], [2, "module-momentGW.gw"], [2, "module-momentGW.ints"], [2, "module-momentGW.logging"], [2, "module-momentGW.mpi_helper"], [2, "module-momentGW.qsgw"], [2, "module-momentGW.rpa"], [2, "module-momentGW.scgw"], [2, "module-momentGW.tda"], [2, "module-momentGW.thc"], [2, "module-momentGW.util"], [3, "module-momentGW.pbc"], [3, "module-momentGW.pbc.base"], [3, "module-momentGW.pbc.evgw"], [3, "module-momentGW.pbc.fock"], [3, "module-momentGW.pbc.fsgw"], [3, "module-momentGW.pbc.gw"], [3, "module-momentGW.pbc.ints"], [3, "module-momentGW.pbc.kpts"], [3, "module-momentGW.pbc.qsgw"], [3, "module-momentGW.pbc.rpa"], [3, "module-momentGW.pbc.scgw"], [3, "module-momentGW.pbc.tda"], [3, "module-momentGW.pbc.thc"], [4, "module-momentGW.pbc.uhf"], [4, "module-momentGW.pbc.uhf.base"], [4, "module-momentGW.pbc.uhf.evgw"], [4, "module-momentGW.pbc.uhf.fock"], [4, "module-momentGW.pbc.uhf.fsgw"], [4, "module-momentGW.pbc.uhf.gw"], [4, "module-momentGW.pbc.uhf.ints"], [4, "module-momentGW.pbc.uhf.qsgw"], [4, "module-momentGW.pbc.uhf.scgw"], [4, "module-momentGW.pbc.uhf.tda"], [5, "module-momentGW.uhf"], [5, "module-momentGW.uhf.base"], [5, "module-momentGW.uhf.evgw"], [5, "module-momentGW.uhf.fock"], [5, "module-momentGW.uhf.fsgw"], [5, "module-momentGW.uhf.gw"], [5, "module-momentGW.uhf.ints"], [5, "module-momentGW.uhf.qsgw"], [5, "module-momentGW.uhf.rpa"], [5, "module-momentGW.uhf.scgw"], [5, "module-momentGW.uhf.tda"]], "mol (momentgw.base.base property)": [[2, "momentGW.base.Base.mol"]], "momentgw": [[2, "module-momentGW"]], "momentgw.base": [[2, "module-momentGW.base"]], "momentgw.bse": [[2, "module-momentGW.bse"]], "momentgw.energy": [[2, "module-momentGW.energy"]], "momentgw.evgw": [[2, "module-momentGW.evgw"]], "momentgw.fock": [[2, "module-momentGW.fock"]], "momentgw.fsgw": [[2, "module-momentGW.fsgw"]], "momentgw.gw": [[2, "module-momentGW.gw"]], "momentgw.ints": [[2, "module-momentGW.ints"]], "momentgw.logging": [[2, "module-momentGW.logging"]], "momentgw.mpi_helper": [[2, "module-momentGW.mpi_helper"]], "momentgw.qsgw": [[2, "module-momentGW.qsgw"]], "momentgw.rpa": [[2, "module-momentGW.rpa"]], "momentgw.scgw": [[2, "module-momentGW.scgw"]], "momentgw.tda": [[2, "module-momentGW.tda"]], "momentgw.thc": [[2, "module-momentGW.thc"]], "momentgw.util": [[2, "module-momentGW.util"]], "moment_error() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.moment_error"]], "mpi_size() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.mpi_size"]], "mpi_slice() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.mpi_slice"]], "name (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.name"]], "name (momentgw.bse.bse property)": [[2, "momentGW.bse.BSE.name"]], "name (momentgw.bse.cpbse property)": [[2, "momentGW.bse.cpBSE.name"]], "name (momentgw.evgw.evgw property)": [[2, "momentGW.evgw.evGW.name"]], "name (momentgw.fsgw.fsgw property)": [[2, "momentGW.fsgw.fsGW.name"]], "name (momentgw.gw.gw property)": [[2, "momentGW.gw.GW.name"]], "name (momentgw.qsgw.qsgw property)": [[2, "momentGW.qsgw.qsGW.name"]], "name (momentgw.scgw.scgw property)": [[2, "momentGW.scgw.scGW.name"]], "nao (momentgw.base.base property)": [[2, "momentGW.base.Base.nao"]], "nao (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nao"]], "naux (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.naux"]], "naux (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.naux"]], "naux (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.naux"]], "naux_full (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.naux_full"]], "nelec (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.nelec"]], "nmo (momentgw.base.base property)": [[2, "momentGW.base.Base.nmo"]], "nmo (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.nmo"]], "nmo (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo"]], "nmo (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.nmo"]], "nmo_g (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo_g"]], "nmo_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nmo_w"]], "nocc (momentgw.base.base property)": [[2, "momentGW.base.Base.nocc"]], "nocc (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.nocc"]], "nocc (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nocc"]], "nocc_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nocc_w"]], "nov (momentgw.tda.dtda property)": [[2, "momentGW.tda.dTDA.nov"]], "npoints (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.npoints"]], "nqmo (momentgw.fock.fockloop property)": [[2, "momentGW.fock.FockLoop.nqmo"]], "nvir (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nvir"]], "nvir_w (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.nvir_w"]], "optimise_chempot (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.optimise_chempot"]], "optimise_chempot (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.optimise_chempot"]], "optimise_main_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.optimise_main_quad"]], "optimise_offset_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.optimise_offset_quad"]], "patch_df_loop() (in module momentgw.ints)": [[2, "momentGW.ints.patch_df_loop"]], "polarizability (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.polarizability"]], "polarizability (momentgw.bse.bse attribute)": [[2, "momentGW.bse.BSE.polarizability"]], "prange() (in module momentgw.mpi_helper)": [[2, "momentGW.mpi_helper.prange"]], "project_basis() (momentgw.fsgw.fsgw static method)": [[2, "momentGW.fsgw.fsGW.project_basis"]], "project_basis() (momentgw.qsgw.qsgw static method)": [[2, "momentGW.qsgw.qsGW.project_basis"]], "qp_energy (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.qp_energy"]], "qsgw (class in momentgw.qsgw)": [[2, "momentGW.qsgw.qsGW"]], "rate() (in module momentgw.logging)": [[2, "momentGW.logging.rate"]], "remove_unphysical_poles() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.remove_unphysical_poles"]], "require_compression_metric() (in module momentgw.ints)": [[2, "momentGW.ints.require_compression_metric"]], "rescale_quad() (momentgw.rpa.drpa static method)": [[2, "momentGW.rpa.dRPA.rescale_quad"]], "run() (momentgw.base.base method)": [[2, "momentGW.base.Base.run"]], "scgw (class in momentgw.scgw)": [[2, "momentGW.scgw.scGW"]], "scale (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.scale"]], "search_chempot() (in module momentgw.fock)": [[2, "momentGW.fock.search_chempot"]], "search_chempot() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.search_chempot"]], "search_chempot() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.search_chempot"]], "self_energy_to_moments() (momentgw.fsgw.fsgw static method)": [[2, "momentGW.fsgw.fsGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.qsgw.qsgw static method)": [[2, "momentGW.qsgw.qsGW.self_energy_to_moments"]], "solve_bse() (momentgw.bse.bse method)": [[2, "momentGW.bse.BSE.solve_bse"]], "solve_bse() (momentgw.bse.cpbse method)": [[2, "momentGW.bse.cpBSE.solve_bse"]], "solve_dyson() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.solve_dyson"]], "solve_dyson() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.solve_dyson"]], "solve_dyson() (momentgw.fock.fockloop method)": [[2, "momentGW.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.solve_dyson"]], "solver (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.solver"]], "solver (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.solver"]], "solver_options (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.solver_options"]], "solver_options (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.solver_options"]], "srg (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.srg"]], "thc_opts (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.thc_opts"]], "time() (in module momentgw.logging)": [[2, "momentGW.logging.time"]], "total() (momentgw.util.timer method)": [[2, "momentGW.util.Timer.total"]], "transform() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.transform"]], "transform() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.transform"]], "update_coeffs() (momentgw.ints.integrals method)": [[2, 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momentgw.pbc.evgw)": [[3, "momentGW.pbc.evgw.evKGW"]], "eval_diag_main_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.eval_offset_integral"]], "fc (momentgw.pbc.base.basekgw attribute)": [[3, "momentGW.pbc.base.BaseKGW.fc"]], "fskgw (class in momentgw.pbc.fsgw)": [[3, "momentGW.pbc.fsgw.fsKGW"]], "get_abs_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.get_abs_kpts"]], "get_cderi_from_thc() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_cderi_from_thc"]], "get_compression_metric() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_compression_metric"]], "get_ewald() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_ewald"]], "get_fock() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_fock"]], "get_j() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_j"]], "get_j() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.get_j"]], "get_jk() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_jk"]], "get_k() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_k"]], "get_k() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.get_k"]], "get_nmo() (momentgw.pbc.base.basekgw method)": [[3, "momentGW.pbc.base.BaseKGW.get_nmo"]], "get_nocc() (momentgw.pbc.base.basekgw method)": [[3, "momentGW.pbc.base.BaseKGW.get_nocc"]], "get_scaled_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.get_scaled_kpts"]], "get_veff() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.get_veff"]], "hash_kpts() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.hash_kpts"]], "import_thc_components() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.import_thc_components"]], "index() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.index"]], "init_gf() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.init_gf"]], "integrate() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.integrate"]], "interpolate() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.interpolate"]], "interpolate() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.interpolate"]], "is_zero() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.is_zero"]], "kernel() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.kernel"]], 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"momentGW.pbc.fsgw.fsKGW.name"]], "name (momentgw.pbc.gw.kgw property)": [[3, "momentGW.pbc.gw.KGW.name"]], "name (momentgw.pbc.qsgw.qskgw property)": [[3, "momentGW.pbc.qsgw.qsKGW.name"]], "name (momentgw.pbc.scgw.sckgw property)": [[3, "momentGW.pbc.scgw.scKGW.name"]], "naux (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.naux"]], "naux (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.naux"]], "naux (momentgw.pbc.thc.kintegrals property)": [[3, "momentGW.pbc.thc.KIntegrals.naux"]], "naux_full (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.naux_full"]], "nkpts (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.nkpts"]], "nkpts (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.nkpts"]], "nkpts (momentgw.pbc.thc.kintegrals property)": [[3, "momentGW.pbc.thc.KIntegrals.nkpts"]], "nmo (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.nmo"]], "nmo (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo"]], "nmo_g (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo_g"]], "nmo_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nmo_w"]], "nocc (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nocc"]], "nocc_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nocc_w"]], "nov (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.nov"]], "nqmo (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.nqmo"]], "nvir (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nvir"]], "nvir_w (momentgw.pbc.ints.kintegrals property)": [[3, "momentGW.pbc.ints.KIntegrals.nvir_w"]], "optimise_main_quad() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.optimise_main_quad"]], "optimise_offset_quad() (momentgw.pbc.rpa.drpa method)": [[3, "momentGW.pbc.rpa.dRPA.optimise_offset_quad"]], "project_basis() (momentgw.pbc.fsgw.fskgw static method)": [[3, "momentGW.pbc.fsgw.fsKGW.project_basis"]], "project_basis() (momentgw.pbc.qsgw.qskgw static method)": [[3, "momentGW.pbc.qsgw.qsKGW.project_basis"]], "qskgw (class in momentgw.pbc.qsgw)": [[3, "momentGW.pbc.qsgw.qsKGW"]], "remove_unphysical_poles() (momentgw.pbc.evgw.evkgw method)": [[3, "momentGW.pbc.evgw.evKGW.remove_unphysical_poles"]], "remove_unphysical_poles() (momentgw.pbc.scgw.sckgw method)": [[3, "momentGW.pbc.scgw.scKGW.remove_unphysical_poles"]], "sckgw (class in momentgw.pbc.scgw)": [[3, "momentGW.pbc.scgw.scKGW"]], "search_chempot() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot"]], "search_chempot() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.search_chempot"]], "search_chempot_constrained() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot_constrained"]], "search_chempot_unconstrained() (in module momentgw.pbc.fock)": [[3, "momentGW.pbc.fock.search_chempot_unconstrained"]], "self_energy_to_moments() (momentgw.pbc.fsgw.fskgw static method)": [[3, "momentGW.pbc.fsgw.fsKGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.pbc.qsgw.qskgw static method)": [[3, "momentGW.pbc.qsgw.qsKGW.self_energy_to_moments"]], "solve_dyson() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.solve_dyson"]], "solver (momentgw.pbc.fsgw.fskgw attribute)": [[3, "momentGW.pbc.fsgw.fsKGW.solver"]], "solver (momentgw.pbc.qsgw.qskgw attribute)": [[3, "momentGW.pbc.qsgw.qsKGW.solver"]], "tol_decimals (momentgw.pbc.kpts.kpoints property)": [[3, "momentGW.pbc.kpts.KPoints.tol_decimals"]], "transform() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.transform"]], "transform() (momentgw.pbc.thc.kintegrals method)": [[3, "momentGW.pbc.thc.KIntegrals.transform"]], "translation_vectors() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.translation_vectors"]], "update_coeffs() (momentgw.pbc.ints.kintegrals method)": [[3, "momentGW.pbc.ints.KIntegrals.update_coeffs"]], "wrap_around() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.wrap_around"]], "basekugw (class in momentgw.pbc.uhf.base)": [[4, "momentGW.pbc.uhf.base.BaseKUGW"]], "fockloop (class in momentgw.pbc.uhf.fock)": [[4, "momentGW.pbc.uhf.fock.FockLoop"]], "kugw (class in momentgw.pbc.uhf.gw)": [[4, "momentGW.pbc.uhf.gw.KUGW"]], "kuintegrals (class in momentgw.pbc.uhf.ints)": [[4, "momentGW.pbc.uhf.ints.KUIntegrals"]], "ao2mo() (momentgw.pbc.uhf.gw.kugw method)": [[4, "momentGW.pbc.uhf.gw.KUGW.ao2mo"]], "auxiliary_shift() (momentgw.pbc.uhf.fock.fockloop method)": [[4, "momentGW.pbc.uhf.fock.FockLoop.auxiliary_shift"]], "build_dd_moments() (momentgw.pbc.uhf.tda.dtda method)": [[4, 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"momentGW.pbc.uhf.fock.FockLoop.search_chempot"]], "self_energy_to_moments() (momentgw.pbc.uhf.fsgw.fskugw static method)": [[4, "momentGW.pbc.uhf.fsgw.fsKUGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.pbc.uhf.qsgw.qskugw static method)": [[4, "momentGW.pbc.uhf.qsgw.qsKUGW.self_energy_to_moments"]], "solve_dyson() (momentgw.pbc.uhf.fock.fockloop method)": [[4, "momentGW.pbc.uhf.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.pbc.uhf.gw.kugw method)": [[4, "momentGW.pbc.uhf.gw.KUGW.solve_dyson"]], "solver (momentgw.pbc.uhf.fsgw.fskugw attribute)": [[4, "momentGW.pbc.uhf.fsgw.fsKUGW.solver"]], "solver (momentgw.pbc.uhf.qsgw.qskugw attribute)": [[4, "momentGW.pbc.uhf.qsgw.qsKUGW.solver"]], "update_coeffs() (momentgw.pbc.uhf.ints.kuintegrals method)": [[4, "momentGW.pbc.uhf.ints.KUIntegrals.update_coeffs"]], "baseugw (class in momentgw.uhf.base)": [[5, "momentGW.uhf.base.BaseUGW"]], "fockloop (class in momentgw.uhf.fock)": [[5, "momentGW.uhf.fock.FockLoop"]], 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[[5, "momentGW.uhf.ints.UIntegrals.mo_coeff_w"]], "mo_occ_w (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.mo_occ_w"]], "momentgw.uhf": [[5, "module-momentGW.uhf"]], "momentgw.uhf.base": [[5, "module-momentGW.uhf.base"]], "momentgw.uhf.evgw": [[5, "module-momentGW.uhf.evgw"]], "momentgw.uhf.fock": [[5, "module-momentGW.uhf.fock"]], "momentgw.uhf.fsgw": [[5, "module-momentGW.uhf.fsgw"]], "momentgw.uhf.gw": [[5, "module-momentGW.uhf.gw"]], "momentgw.uhf.ints": [[5, "module-momentGW.uhf.ints"]], "momentgw.uhf.qsgw": [[5, "module-momentGW.uhf.qsgw"]], "momentgw.uhf.rpa": [[5, "module-momentGW.uhf.rpa"]], "momentgw.uhf.scgw": [[5, "module-momentGW.uhf.scgw"]], "momentgw.uhf.tda": [[5, "module-momentGW.uhf.tda"]], "name (momentgw.uhf.evgw.evugw property)": [[5, "momentGW.uhf.evgw.evUGW.name"]], "name (momentgw.uhf.fsgw.fsugw property)": [[5, "momentGW.uhf.fsgw.fsUGW.name"]], "name (momentgw.uhf.gw.ugw property)": [[5, "momentGW.uhf.gw.UGW.name"]], "name (momentgw.uhf.qsgw.qsugw property)": [[5, "momentGW.uhf.qsgw.qsUGW.name"]], "name (momentgw.uhf.scgw.scugw property)": [[5, "momentGW.uhf.scgw.scUGW.name"]], "naux (momentgw.uhf.fock.fockloop property)": [[5, "momentGW.uhf.fock.FockLoop.naux"]], "naux (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.naux"]], "naux_full (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.naux_full"]], "nelec (momentgw.uhf.fock.fockloop property)": [[5, "momentGW.uhf.fock.FockLoop.nelec"]], "nmo (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nmo"]], "nmo_g (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nmo_g"]], "nmo_w (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nmo_w"]], "nocc (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nocc"]], "nocc_w (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nocc_w"]], "nov (momentgw.uhf.tda.dtda property)": [[5, "momentGW.uhf.tda.dTDA.nov"]], "nqmo (momentgw.uhf.fock.fockloop property)": [[5, "momentGW.uhf.fock.FockLoop.nqmo"]], "nvir (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nvir"]], "nvir_w (momentgw.uhf.ints.uintegrals property)": [[5, "momentGW.uhf.ints.UIntegrals.nvir_w"]], "project_basis() (momentgw.uhf.fsgw.fsugw static method)": [[5, "momentGW.uhf.fsgw.fsUGW.project_basis"]], "project_basis() (momentgw.uhf.qsgw.qsugw static method)": [[5, "momentGW.uhf.qsgw.qsUGW.project_basis"]], "qsugw (class in momentgw.uhf.qsgw)": [[5, "momentGW.uhf.qsgw.qsUGW"]], "remove_unphysical_poles() (momentgw.uhf.evgw.evugw method)": [[5, "momentGW.uhf.evgw.evUGW.remove_unphysical_poles"]], "remove_unphysical_poles() (momentgw.uhf.scgw.scugw method)": [[5, "momentGW.uhf.scgw.scUGW.remove_unphysical_poles"]], "scugw (class in momentgw.uhf.scgw)": [[5, "momentGW.uhf.scgw.scUGW"]], "search_chempot() (momentgw.uhf.fock.fockloop method)": [[5, "momentGW.uhf.fock.FockLoop.search_chempot"]], "self_energy_to_moments() (momentgw.uhf.fsgw.fsugw static method)": [[5, "momentGW.uhf.fsgw.fsUGW.self_energy_to_moments"]], "self_energy_to_moments() (momentgw.uhf.qsgw.qsugw static method)": [[5, "momentGW.uhf.qsgw.qsUGW.self_energy_to_moments"]], "solve_dyson() (momentgw.uhf.fock.fockloop method)": [[5, "momentGW.uhf.fock.FockLoop.solve_dyson"]], "solve_dyson() (momentgw.uhf.gw.ugw method)": [[5, "momentGW.uhf.gw.UGW.solve_dyson"]], "solver (momentgw.uhf.fsgw.fsugw attribute)": [[5, "momentGW.uhf.fsgw.fsUGW.solver"]], "solver (momentgw.uhf.qsgw.qsugw attribute)": [[5, "momentGW.uhf.qsgw.qsUGW.solver"]], "transform() (momentgw.uhf.ints.uintegrals method)": [[5, "momentGW.uhf.ints.UIntegrals.transform"]], "update_coeffs() (momentgw.uhf.ints.uintegrals method)": [[5, "momentGW.uhf.ints.UIntegrals.update_coeffs"]]}}) \ No newline at end of file +Search.setIndex({"docnames": ["api", "api/modules", "api/momentGW", "api/momentGW.pbc", 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"welcome-to-momentgw-s-documentation"]], "Installation": [[6, "installation"]], "Usage": [[6, "usage"]], "Indices and tables": [[6, "indices-and-tables"]]}, "indexentries": {"bse (class in momentgw.bse)": [[2, "momentGW.bse.BSE"]], "base (class in momentgw.base)": [[2, "momentGW.base.Base"]], "basefockloop (class in momentgw.fock)": [[2, "momentGW.fock.BaseFockLoop"]], "basegw (class in momentgw.base)": [[2, "momentGW.base.BaseGW"]], "baseintegrals (class in momentgw.ints)": [[2, "momentGW.ints.BaseIntegrals"]], "chemicalpotentialerror": [[2, "momentGW.fock.ChemicalPotentialError"]], "diis (class in momentgw.util)": [[2, "momentGW.util.DIIS"]], "fockloop (class in momentgw.fock)": [[2, "momentGW.fock.FockLoop"]], "gw (class in momentgw.gw)": [[2, "momentGW.gw.GW"]], "integrals (class in momentgw.ints)": [[2, "momentGW.ints.Integrals"]], "integrals (class in momentgw.thc)": [[2, "momentGW.thc.Integrals"]], "la (momentgw.thc.integrals property)": [[2, "momentGW.thc.Integrals.La"]], "la 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"build_se_moments() (momentgw.thc.dtda method)": [[2, "momentGW.thc.dTDA.build_se_moments"]], "build_se_static() (momentgw.base.basegw method)": [[2, "momentGW.base.BaseGW.build_se_static"]], "build_se_static() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.build_se_static"]], "build_static_potential() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.build_static_potential"]], "check_convergence() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.check_convergence"]], "check_convergence() (momentgw.fsgw.fsgw method)": [[2, "momentGW.fsgw.fsGW.check_convergence"]], "check_convergence() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.check_convergence"]], "coll (momentgw.thc.integrals property)": [[2, "momentGW.thc.Integrals.coll"]], "compression (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.compression"]], "compression_tol (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.compression_tol"]], "conv_logical() (momentgw.evgw.evgw method)": [[2, "momentGW.evgw.evGW.conv_logical"]], "conv_logical() (momentgw.fsgw.fsgw method)": [[2, "momentGW.fsgw.fsGW.conv_logical"]], "conv_logical() (momentgw.qsgw.qsgw method)": [[2, "momentGW.qsgw.qsGW.conv_logical"]], "conv_tol (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.conv_tol"]], "conv_tol (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.conv_tol"]], "conv_tol (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol"]], "conv_tol_moms (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.conv_tol_moms"]], "conv_tol_moms (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.conv_tol_moms"]], "conv_tol_moms (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol_moms"]], "conv_tol_nelec (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.conv_tol_nelec"]], "conv_tol_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.conv_tol_qp"]], "conv_tol_rdm1 (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.conv_tol_rdm1"]], "convolve() (momentgw.tda.dtda method)": [[2, "momentGW.tda.dTDA.convolve"]], "cou (momentgw.thc.integrals property)": [[2, "momentGW.thc.Integrals.cou"]], "cou (momentgw.thc.dtda property)": [[2, "momentGW.thc.dTDA.cou"]], "cpbse (class in momentgw.bse)": [[2, "momentGW.bse.cpBSE"]], "drpa (class in momentgw.rpa)": [[2, "momentGW.rpa.dRPA"]], "dtda (class in momentgw.tda)": [[2, "momentGW.tda.dTDA"]], "dtda (class in momentgw.thc)": [[2, "momentGW.thc.dTDA"]], "damping (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.damping"]], "damping (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.damping"]], "damping (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.damping"]], "diagonal_se (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.diagonal_se"]], "diis_space (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.diis_space"]], "diis_space (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.diis_space"]], "diis_space (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space"]], "diis_space_qp (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.diis_space_qp"]], "dtype (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.dtype"]], "dump_times() (in module momentgw.logging)": [[2, "momentGW.logging.dump_times"]], "einsum() (in module momentgw.util)": [[2, "momentGW.util.einsum"]], "energy_gm() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_gm"]], "energy_hf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_hf"]], "energy_nuc() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.energy_nuc"]], "estimate_error_clencur() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.estimate_error_clencur"]], "eta (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.eta"]], "eta (momentgw.qsgw.qsgw attribute)": [[2, "momentGW.qsgw.qsGW.eta"]], "evgw (class in momentgw.evgw)": [[2, "momentGW.evgw.evGW"]], "eval_diag_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_main_integral"]], "eval_diag_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_diag_offset_integral"]], "eval_main_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_main_integral"]], "eval_offset_integral() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.eval_offset_integral"]], "excitation (momentgw.bse.bse attribute)": [[2, "momentGW.bse.BSE.excitation"]], "extrapolate() (momentgw.util.diis method)": [[2, "momentGW.util.DIIS.extrapolate"]], "fock_diis_min_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_min_space"]], "fock_diis_space (momentgw.fock.basefockloop attribute)": [[2, "momentGW.fock.BaseFockLoop.fock_diis_space"]], "fock_loop (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_loop"]], "fock_loop (momentgw.fsgw.fsgw attribute)": [[2, "momentGW.fsgw.fsGW.fock_loop"]], "fock_opts (momentgw.base.basegw attribute)": [[2, "momentGW.base.BaseGW.fock_opts"]], "format_time() (momentgw.util.timer static method)": [[2, "momentGW.util.Timer.format_time"]], "fsgw (class in momentgw.fsgw)": [[2, "momentGW.fsgw.fsGW"]], "g0 (momentgw.evgw.evgw attribute)": [[2, "momentGW.evgw.evGW.g0"]], "galitskii_migdal() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal"]], "galitskii_migdal_g0() (in module momentgw.energy)": [[2, "momentGW.energy.galitskii_migdal_g0"]], "gen_clencur_quad_inf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_clencur_quad_inf"]], "gen_gausslag_quad_semiinf() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.gen_gausslag_quad_semiinf"]], "get_compression_metric() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_compression_metric"]], "get_compression_metric() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_compression_metric"]], "get_fock() (momentgw.fock.basefockloop method)": [[2, "momentGW.fock.BaseFockLoop.get_fock"]], "get_fock() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_fock"]], "get_j() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_j"]], "get_j() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_j"]], "get_jk() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_jk"]], "get_k() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_k"]], "get_k() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.get_k"]], "get_optimal_quad() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.get_optimal_quad"]], "get_veff() (momentgw.ints.integrals method)": [[2, "momentGW.ints.Integrals.get_veff"]], "grid (momentgw.bse.cpbse attribute)": [[2, "momentGW.bse.cpBSE.grid"]], "h1e (momentgw.fock.basefockloop property)": [[2, "momentGW.fock.BaseFockLoop.h1e"]], "hartree_fock() (in module momentgw.energy)": [[2, "momentGW.energy.hartree_fock"]], "has_fock_loop (momentgw.base.basegw property)": [[2, "momentGW.base.BaseGW.has_fock_loop"]], "has_fock_loop (momentgw.qsgw.qsgw property)": [[2, "momentGW.qsgw.qsGW.has_fock_loop"]], "import_thc_components() (momentgw.thc.integrals method)": [[2, "momentGW.thc.Integrals.import_thc_components"]], "init_gf() (momentgw.gw.gw method)": [[2, "momentGW.gw.GW.init_gf"]], "init_logging() (in module momentgw.logging)": [[2, "momentGW.logging.init_logging"]], "integrate() (momentgw.rpa.drpa method)": [[2, "momentGW.rpa.dRPA.integrate"]], "is_bare (momentgw.ints.integrals property)": [[2, "momentGW.ints.Integrals.is_bare"]], "kernel() (in module momentgw.bse)": [[2, "momentGW.bse.kernel"]], "kernel() (in module momentgw.evgw)": [[2, "momentGW.evgw.kernel"]], "kernel() (in module momentgw.fsgw)": [[2, "momentGW.fsgw.kernel"]], "kernel() (in module momentgw.gw)": [[2, "momentGW.gw.kernel"]], "kernel() (in module momentgw.qsgw)": [[2, "momentGW.qsgw.kernel"]], "kernel() (in module momentgw.scgw)": [[2, 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"momentGW.pbc.kpts.KPoints.interpolate"]], "is_zero() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.is_zero"]], "kernel() (momentgw.pbc.fock.fockloop method)": [[3, "momentGW.pbc.fock.FockLoop.kernel"]], "kernel() (momentgw.pbc.gw.kgw method)": [[3, "momentGW.pbc.gw.KGW.kernel"]], "kernel() (momentgw.pbc.tda.dtda method)": [[3, "momentGW.pbc.tda.dTDA.kernel"]], "kmesh (momentgw.pbc.kpts.kpoints property)": [[3, "momentGW.pbc.kpts.KPoints.kmesh"]], "kpts (momentgw.pbc.base.basekgw property)": [[3, "momentGW.pbc.base.BaseKGW.kpts"]], "kpts (momentgw.pbc.fock.fockloop property)": [[3, "momentGW.pbc.fock.FockLoop.kpts"]], "kpts (momentgw.pbc.tda.dtda property)": [[3, "momentGW.pbc.tda.dTDA.kpts"]], "loop() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.loop"]], "loop_size() (momentgw.pbc.kpts.kpoints method)": [[3, "momentGW.pbc.kpts.KPoints.loop_size"]], "madelung (momentgw.pbc.ints.kintegrals property)": [[3, 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