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