DCore 4.0.0 がリリースされました

リリースページは https://github.com/issp-center-dev/DCore/releases/tag/v4.0.0 です

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  $\mathrm{\Sigma }(i{\omega }_n)$ 

     

     

     to the real frequency region  $\mathrm{\Sigma }(\omega )$ 

     

     

    • 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