v4.2.0

What's Changed from v4.1.0

dcore

• New impurity solvers

  • A new ED solver: scipy/sparse (#167, #168)
  • A new QMC solver: JO/cyhyb-seg

• Require dcorelib>=0.9.7 (a bug in Pade anacont has been fixed) (#170)

Full Changelog: v4.1.0...v4.2.0

v4.1.0

DCore version 4.1.0 is released !

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

What's Changed in 4.1.0 from 4.0.0

dcore_anacont

• The default value of solver of the [post.anacont] section was set to a valid value, "pade" (#156)
• The default value of solver of the [post.anacont.spm] section became "" (empty), which means using the default solver in CvxPy package (#154)
  • The default solver of CvxPy is "ECOS" (< cvxpy1.6) or "Clarabel" (>= cvxpy1.6)
• n_tau of the [post.anacont.spm] can be omitted (#158)

For developers

• In postprocessing, DCore can now call an external worker class (sumkdft.worker) without modifying DCore code (#155)
• In calling sumkdft.worker with MPI, mpi4py.run is used to avoid deadlocks (#153)

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