v4.0.0

DCore version 4.0.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

Breaking Changes

• dcore_post is split into dcore_anacont and dcore_spectrum #148
  • dcore_anacont performs the analytic continuation of the self-energy from the Matsubara frequency region $\Sigma(i\omega_n)$ to the real frequency region $\Sigma(\omega)$
    • dcore_anacont_pade and dcore_anacont_spm are merged into dcore_anacont
      • Input file format is changed from TOML to INI file (same as other tools, e.g., dcore)
    • Users can perform the analytic continuation by using users' program
  • dcore_spectrum calculates the spectral function $A(k,\omega)$ and the density of states $g(\omega)$
• [tool] section of an input file is renamed to [post] #148
• TRIQS is no longer mandatory #149
  • To use TRIQS, users should set an environment variable DCORE_TRIQS_COMPAT=0 explicitly
• Python 3.6 and 3.7 are no longer supported #151

New features

• The interaction tensor $U_{abcd}$ can be given by a file #140
• Some parameters named skip_* are introduced in [pre] section to skip stages of dcore_pre

CI/CD

• Test on more environments #145
• Scripts are updated #146, #150

3.5.0

DCore version 3.5.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

New features

• New post tool dcore_anacont_spm for sparse modeling analytic continuation of self energy #135

Bug fixes

• Fix runtime error when using ALPS/CT-HYB solver without dcorelib #136
• Fix runtime error with Python 3.11 about the usage of importlib #138

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

3.4.0

DCore version 3.4.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

New features

• New impurity-solver interfaces: HPhi and Otsuki's CT-HYB-SEGMENT code
• Save total charge into an output HDF5 file

Improvements

• Performance improvement (reduced memory footprint etc.)

Bug fixes

• Many minor bug fixes

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

3.3.1

DCore version 3.3.1 is released !

Note: The release page for version 3.3.0 has been removed due to an incorrect tag attached.

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

New features

• Multiple input files are allowed.
• [system] dc_orbital_average parameter is introduced.
• [tool] post_dir parameter is introduced.
• dcore_check generates a new figure (iteration vs total charge).

Improvements

• Improved error messages.
• Improved performance of dcore_check.
• Improved performance in G2 calc.
• Enabled MPI data transfer of large size array (>2GB).

Bug fixes

• Fixed a bug in pomerol interface when n_bath>0 and spin_orbit=True.
• Fixed a bug in dcore_bse when spin_orbit=True.
• Fixed a bug around G2 calc.
• minor bugfixes

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

3.2.0

DCore version 3.2.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

New features

• [impurity_solver] exec_path{str} can be specified in rather flexible manner (as flexible as which command).
• [system] no_tail_fit option is introduced.
• [model] slater_basis parameter is introduced.
• [control] time_reversal_transverse parameter is introduced.
• ALPS/cthyb-seg solver supports [impurity_solver] basis_rotation=Hloc.

Improvements

• The convergence is improved when with_dc=True and no initial_self_energy

Changes

• The order of spin and orbital indices in Wannier90 input is exchanged according to SciPost paper. This change affects only when spin_orbit=True.

Bug fixes

• Fixed a bug in ALPS/cthyb-seg solver. This bug arose when spin_orbit=True in multiorbital models.
• Fixed a bug for models with diagonal crystal-field splitting and spin_orbit=True.
• minor bugfixes

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

DCore version 3.1.0 is released !

This is a minor update from version 3.0.0, addressing the following issues:
• Bug for multi correlated shells
• Performance improvement
• Add citation information in the document

3.0.0

DCore version 3.0.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

Release note

We recommend to use pip to install DCore

pip3 install dcore

Changes from version 2.2.0

• Python 2.7 support has been dropped.
• TRIQS 3.0.x, including TRIQS/HubbardI, cthyb, are supported.
• The build system has been switched from CMake to setuptools.

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

3.0.0b1

DCore version 3.0.0b1 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

Release note

We recommend to use pip install DCore as pip3 install dcore

Changes

• Python 2.7 support has been dropped.
• TRIQS 3.0.x, including TRIQS/HubbardI, cthyb, are supported.
• The build system has been switched from CMake to setuptools.

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

2.2.0

DCore version 2.2.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX and various external impurity solvers.

Release note

To install DCore, please download DCore-2.2.0.tar.gz (not "Source code") because this file contains manual-html files in doc-html directory (please open the index.html file). For more details, please see the installation guide.

New features

• A(k,w) is computed in the whole BZ when nk_mesh parameter is given. A new script akw_converter.py converts the 3D volumeric data into a file that can be opened by VESTA.
• A new parameter dc_type is introduced. Three types of double counting corrections can be chosen (HF_DFT, HF_imp, FLL).
• Several physical quantities are saved in seedname.out.h5 (spin moment, density matrix, etc).
• dcore_check generates 2 additional graphs (iteration vs spin/orbital-dependent occupation numbers, iteration vs spin moment)
• A new parameter n_converge is introduced. The DMFT loop is terminated when the convergence criterion is satisfied n_converge times consecutively. The default value is 1.
• New parameters n_pade_min and n_pade_max are introduced. These bounds the number of Matsubara points used for Pade approximation in the range [n_pade_min: n_pade_max]

Bug fix

• Fixed a bug in which double counting correction is not computed if there are equivalent shells.
• Bugfix in DC correction with SOC
• The default value of broadening (artificial broadening of the spectrum) is changed from 0.1 to 0.
• Changed default value of omega_pade to a very large number

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues

2.1.0

DCore version 2.1.0 is released !

DCore is a DMFT (Dynamical Mean Field Theory) program package based on TRIQS, ALPSCore with interfaces to some first-principles program packages such as VASP, Quantum ESPRESSO, OpenMX.

Release note

To install DCore, please download DCore-2.1.0.tar.gz (not "Source code") because this file contains manual-html files in doc-html directory (please open the index.html file). For more details, please see the installation guide.

New features

• Implemented bath fitting for pomerol solver
• Added input parameter for convergence check: [control] convergence_tol
• Added cmake option to change the default value of mpi.commad
• Added "--version" option to dcore_*

Bug fix

• Fixed a bug in computing DC correction when fix_mu = True
• Spin order in pomerol solver
• Fixed other minor bugs

Further information

• Documentation: https://issp-center-dev.github.io/DCore/index.html
• Known issues: https://github.com/issp-center-dev/DCore/issues