1. 13 Aug, 2021 1 commit
    • Hans Jørgen Aagaard Jensen's avatar
      hjaaj. Fixing DFT+CI/MCSCF combination and *CUBE calculations. · 2231fbf1
      Hans Jørgen Aagaard Jensen authored
      DFT+CI/MCSCF combiation:
      - sirctl : set DODFT false and HFXFAC=1 between DFT and CI/MCSCF
      - sirgrad: reset EDFTY to 0 (otherwise last DFT value for EDFTY will be used in CI/MCSCF energies!)
      - sirgrad: skip print of undefined active one-electron energy when ONLYFC
      
      Fixes issue #159.
      
      *CUBE calculations crashed. Reason was too many parameters in RD_SIRIFC calls.
      (This meant that parameter no. 4 on entry, which is expected to be the length
      of the character string, was an address.)
      
      Fixes issue #153
      2231fbf1
  2. 06 Aug, 2021 1 commit
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  15. 27 Apr, 2020 1 commit
    • Olav Vahtras's avatar
      New RPBEx functional implementation · 4d6ff9aa
      Olav Vahtras authored
      Previous was wrong, equivalent to PBEx due to copy-paste error
      Derivatives here are generated with Python package sympy
      Reference calculation data from LSDALTON singlet RPA
      4d6ff9aa
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  34. 21 Mar, 2019 1 commit
    • Hans Jørgen Aagaard Jensen's avatar
      hjaaj. Restored singlet totally symmetric excitation energies in **RESPONS for .SUPSYM · 13154f00
      Hans Jørgen Aagaard Jensen authored
      - has not been working since Dec 2014 where I implemented that SETSIR is always called
        for **RESPONS, also if SIRIUS has been run. (git hash 270f7c0b)
      - SETSIR is called by both ABACUS and RESPONS, to set SIRIUS (i.e. MCSCF wave function) variables.
        SUPSYM is not implemented in ABACUS, therefore SETSIR aborted if SUPSYM because SETSIR was
        originally written for ABACUS. Now SETSIR checks if it is called from the ABACUS driver
        before aborting if SUPSYM.
      13154f00
  35. 19 Mar, 2019 1 commit