1. 16 Jul, 2019 2 commits
  2. 09 Jul, 2019 1 commit
  3. 08 Jul, 2019 3 commits
    • Jellby's avatar
      Update tests · 900e997d
      Jellby authored
      An identical test (with a slightly different nuclear model) already
      existed, so remove the spin-orbit part from this one and repurpose
      it to test the different EJOB/HEFF combinations.
      900e997d
    • Jellby's avatar
      RASSI: Make it possible to choose SS-CASPT2 energies · 321539e2
      Jellby authored
      A combination of EJOB and HEFF (or just EJOB with HDF5) allows
      using the SS-CASPT2 energies in RASSI, even after a MS-CASPT2
      calculation.
      321539e2
    • Jellby's avatar
      Cosmetic · f462411f
      Jellby authored
      f462411f
  4. 04 Jul, 2019 3 commits
  5. 03 Jul, 2019 2 commits
  6. 02 Jul, 2019 4 commits
  7. 01 Jul, 2019 4 commits
  8. 30 Jun, 2019 1 commit
  9. 28 Jun, 2019 1 commit
    • Jellby's avatar
      RASSI: Per-state screening for SO-TInt · be662b30
      Jellby authored
      Include only the SF states with significant contributions when
      computing the "exact operator" (rather than ranges). Also open
      the ONEINT file only once, for a huge performance improvement.
      be662b30
  10. 27 Jun, 2019 1 commit
  11. 26 Jun, 2019 3 commits
  12. 25 Jun, 2019 2 commits
  13. 20 Jun, 2019 3 commits
  14. 19 Jun, 2019 3 commits
  15. 18 Jun, 2019 2 commits
  16. 17 Jun, 2019 5 commits