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3.2.0

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@j-otsuki j-otsuki released this 09 Feb 03:22
· 352 commits to master since this release
v3.2.0
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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

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