Commits · master · pcalio / OpenMolcas

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Mar 30, 2023
- CI: Fix tinker location · 87988639
  Jellby authored Mar 30, 2023
  
  87988639
Mar 29, 2023
- Merge branch 'master' into basis_mult · c536ef16
  Jellby authored Mar 29, 2023
  
  c536ef16
- CI: Proper tinker propagation · 66ae86d5
  Jellby authored Mar 29, 2023
  
  66ae86d5
- Update doc · 9999e889
  Jellby authored Mar 29, 2023
  
  9999e889
- Support multiple BASIS instances · 1b2b3567
  Jellby authored Mar 29, 2023
  
  1b2b3567
- Update test · f9a8109e
  Jellby authored Mar 29, 2023
  f9a8109e
- added repermute · 6196ac4c
  Oskar Weser authored Mar 29, 2023
  
  6196ac4c
Mar 22, 2023
- Merge branch 'master' into hennefarth/pdft-cleanup · 8dc36bc2
  Matthew Hennefarth authored Mar 22, 2023
  
  8dc36bc2
Mar 21, 2023
- migrate almost all of mspdft.fh to module, except for some in integeral_util · 3d3f8704
  Matthew Hennefarth authored Mar 21, 2023
  
  3d3f8704
- update include since Molcas.fh is not avail · 4c332bfa
  Matthew Hennefarth authored Mar 21, 2023
  
  4c332bfa
- replace sxci_mcpdft.fh to module .F90 · 71b9d243
  Matthew Hennefarth authored Mar 21, 2023
  
  71b9d243
- remove unused header file · a064a0ab
  Matthew Hennefarth authored Mar 21, 2023
  
  a064a0ab
Mar 18, 2023
- remove unused import vars · 4af03818
  Matthew Hennefarth authored Mar 17, 2023
  
  4af03818
- update writejob to module and remove code duplication · 69727714
  Matthew Hennefarth authored Mar 17, 2023
  
  69727714
Mar 17, 2023
- Merge branch 'hennefarth/pdft-cleanup' of gitlab.com:Molcas/OpenMolcas into hennefarth/pdft-cleanup · d54ee917
  Matthew Hennefarth authored Mar 17, 2023
  
  d54ee917
- minor · 7dbb6c3d
  Matthew Hennefarth authored Mar 17, 2023
  
  7dbb6c3d
- fix writejob and move to module, upgrade, reduce duplicate code · eb38c4d2
  Matthew Hennefarth authored Mar 17, 2023
  
  eb38c4d2
- remove rasrc.fh since unusued · 29989ddd
  Matthew Hennefarth authored Mar 17, 2023
  
  29989ddd
- remove splitcas.fh since unused · affc817d
  Matthew Hennefarth authored Mar 17, 2023
  
  affc817d
- dosplitcas always false · c5d0b704
  Matthew Hennefarth authored Mar 17, 2023
  
  c5d0b704
- add module file · 3b4cef4c
  Matthew Hennefarth authored Mar 17, 2023
  
  3b4cef4c
- update wjob to fortran module · 682c85f3
  Matthew Hennefarth authored Mar 17, 2023
  
  682c85f3
- unused mcpdftwfn.fh anywhere · fd3378fe
  Matthew Hennefarth authored Mar 17, 2023
  
  fd3378fe
- again remove the mkclist and use molcas_ci_util version · 3da9b7aa
  Matthew Hennefarth authored Mar 17, 2023
  
  3da9b7aa
- remove qmat · e96dc9cd
  Matthew Hennefarth authored Mar 17, 2023
  
  e96dc9cd
- Revert "use molcas_ci_util mkclist to prevent code duplication" · 3e4b91f4
  Matthew Hennefarth authored Mar 17, 2023
  3e4b91f4
- clean mcpdft.f a bit more, remove unused code · f53e7a99
  Matthew Hennefarth authored Mar 17, 2023
  
  f53e7a99
- remove opening/closing iter file · 4f6b6299
  Matthew Hennefarth authored Mar 17, 2023
  
  4f6b6299
- use molcas_ci_util mkclist to prevent code duplication · 1fad2fc0
  Matthew Hennefarth authored Mar 17, 2023
  
  1fad2fc0
- replace qmat_m.fh to module file · 41122532
  Matthew Hennefarth authored Mar 17, 2023
  
  41122532
- remove unused vars from mcpdft.f · 0a853730
  Matthew Hennefarth authored Mar 17, 2023
  
  0a853730
- fix appos · 5c92b2aa
  Matthew Hennefarth authored Mar 17, 2023
  
  5c92b2aa
- New try · 0ebb4cfd
  Jellby authored Mar 17, 2023
  
  0ebb4cfd
- update hybridpdft module · 14c22e06
  Matthew Hennefarth authored Mar 17, 2023
  
  14c22e06
- remove orthonormalize_mpcdft since unused · 8d04c792
  Matthew Hennefarth authored Mar 16, 2023
  
  8d04c792
- clean mcpdft, input_ras, proc_inp, and remove lopto keyword · 500f7665
  Matthew Hennefarth authored Mar 16, 2023
  
  500f7665
- remove unused variable · a23994e9
  Matthew Hennefarth authored Mar 16, 2023
  
  a23994e9
- fix reference to rdpam · bec2b691
  Matthew Hennefarth authored Mar 16, 2023
  
  bec2b691
- remove sigvec · 925b1f79
  Matthew Hennefarth authored Mar 16, 2023
  
  925b1f79
- rm sgprwf_m · 1fd0b685
  Matthew Hennefarth authored Mar 16, 2023
  
  1fd0b685