Commits · v22.06 · Kalman Szenes / OpenMolcas

Browse files

Jun 07, 2022
- Add test for EFFE in combination with XMS · 17238da5
  Stefano Battaglia authored Jun 07, 2022
  
  View commits for tag v22.06 v22.06
  
  17238da5
Jun 01, 2022
- Fix effe+only bug for XMS, XDW and RMS · 3ccbee30
  Stefano Battaglia authored Jun 01, 2022
  
  3ccbee30
May 30, 2022
- Read arbitrary-length lines in allocatable string · f8fe7195
  Jellby authored May 30, 2022
  f8fe7195
May 25, 2022
- No longer using the DOAN keyword · b4dcca9b
  Thais Renee Scott authored May 25, 2022
  
  b4dcca9b
May 24, 2022
- Added a comment explaining that the DOAN keyword is neccessary to run the... · 48d6fccd
  Thais Renee Scott authored May 24, 2022
  48d6fccd
- Fixed the input for density fitting with MCPDFT · 31678de6
  Thais Renee Scott authored May 24, 2022
  
  31678de6
May 23, 2022
- Merge branch 'master' of gitlab.com:Molcas/OpenMolcas into write_RASORB_every_iter · 065e1edc
  Oskar Weser authored May 23, 2022
  
  065e1edc
- Use LumOrb instead of FileOrb for MPI test · 112ef3ac
  Oskar Weser authored May 23, 2022
  112ef3ac
May 20, 2022
- Explicitly disable embedded NECI · d2f12a58
  Oskar Weser authored May 20, 2022
  d2f12a58
- Don't fail if HDF5 is not supported · 2ab5fdbe
  Oskar Weser authored May 20, 2022
  
  2ab5fdbe
- moved test from hdf5 to additional · 77da9ce8
  Oskar Weser authored May 20, 2022
  
  77da9ce8
May 19, 2022
- small fix · e38480e9
  Jie Bao authored May 19, 2022
  
  e38480e9
- freshly compiled for the checkfile · 45b6250d
  Oskar Weser authored May 19, 2022
  
  45b6250d
- conditional execution of the test for HDF5 · add84f80
  Oskar Weser authored May 19, 2022
  
  add84f80
- removing commented lines · 43e361a8
  Jie Bao authored May 19, 2022
  
  43e361a8
- generated clean checkfile · f1c19c2a
  Oskar Weser authored May 19, 2022
  
  f1c19c2a
- do not check HDF5 file · c683b5e4
  Oskar Weser authored May 19, 2022
  
  c683b5e4
- Merge branch 'master' of gitlab.com:Molcas/OpenMolcas into write_RASORB_every_iter · 9bad3a49
  Oskar Weser authored May 19, 2022
  
  9bad3a49
- fix · b714b852
  Jie Bao authored May 19, 2022
  
  b714b852
- fix · 2555d4a0
  Jie Bao authored May 19, 2022
  
  2555d4a0
- fixing bug on printing matrix · c65f16bc
  Jie Bao authored May 19, 2022
  
  c65f16bc
May 17, 2022
- fix typo · 74a4f42d
  Jie Bao authored May 17, 2022
  
  74a4f42d
- Merge branch 'mspdft_output' of gitlab.com:qq270814845/OpenMolcas into mspdft_output · a4a1776d
  Jie Bao authored May 17, 2022
  
  a4a1776d
- fix documentation · d8628180
  Jie Bao authored May 13, 2022 and Jie Bao committed May 17, 2022
  
  d8628180
- hybrid PDFT output fix · ce9f7495
  Jie Bao authored May 13, 2022 and Jie Bao committed May 17, 2022
  
  ce9f7495
- Added test input file · ecc74c1f
  Oskar Weser authored May 17, 2022
  
  ecc74c1f
- fixed remaining NAG issues · aa3ce858
  Oskar Weser authored May 17, 2022
  
  aa3ce858
- Optional arguments are not interoperable with C:-( · c75efe2d
  Oskar Weser authored May 17, 2022
  
  c75efe2d
May 16, 2022
- added missing import · f8dc985a
  Oskar Weser authored May 16, 2022
  
  f8dc985a
- explicit imports for QCMAQUIS · 992ec6bf
  Oskar Weser authored May 16, 2022
  
  992ec6bf
- Merge branch 'master' of gitlab.com:Molcas/OpenMolcas into write_RASORB_every_iter · cde17464
  Oskar Weser authored May 16, 2022
  
  cde17464
- QCMaquis uses now fortran_strings::str; better DOC for copy_ · f3723f79
  Oskar Weser authored May 16, 2022
  
  f3723f79
May 15, 2022
- remove block statement · 601021e1
  Oskar Weser authored May 15, 2022
  601021e1
- Update dynamixtools.py · f404305b
  Jonathan Church authored May 15, 2022
  
  f404305b
May 14, 2022
- Update dynamixtools.py · b652fa94
  Jonathan Church authored May 14, 2022
  
  b652fa94
- Update 861.input · 479a801e
  Jonathan Church authored May 14, 2022
  
  479a801e
- Update dynamixtools.py · c716ed83
  Jonathan Church authored May 14, 2022
  
  c716ed83
- Update 861.input · 4290c32c
  Jonathan Church authored May 14, 2022
  
  4290c32c
- Replace dynamixtools.py · b2900af1
  Jonathan Church authored May 14, 2022
  
  b2900af1
May 13, 2022
- fix documentation · 2c5f1ea2
  Jie Bao authored May 13, 2022
  
  2c5f1ea2