Commits · master · Romain VEXIAU / OpenMolcas

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Nov 11, 2024
- maybe fix intel and nag · f74be507
  Matthew Hennefarth authored Nov 11, 2024
  
  f74be507
- add ssmcpdft numerical gradient test · e25e60cc
  Matthew Hennefarth authored Nov 11, 2024
  
  e25e60cc
- mcpdft with numerical gradient fixed · a1f36c92
  Matthew Hennefarth authored Nov 11, 2024
  
  a1f36c92
- revert CMakeLists.txt · a8da98ea
  Matthew Hennefarth authored Nov 11, 2024
  
  a8da98ea
- fix nag and garble · 9c0036f6
  Matthew Hennefarth authored Nov 11, 2024
  
  9c0036f6
- fix nag compiler warnings · 1b33fc79
  Matthew Hennefarth authored Nov 11, 2024
  
  1b33fc79
- fix example for running gradients · 792aab2e
  Matthew Hennefarth authored Nov 10, 2024
  
  792aab2e
- fix var declaration · e6ee466e
  Matthew Hennefarth authored Nov 10, 2024
  
  e6ee466e
- move stuff out of fock_update · e43af48c
  Matthew Hennefarth authored Nov 10, 2024
  
  e43af48c
- migrate fock_update to F90 · f770e890
  Matthew Hennefarth authored Nov 10, 2024
  
  f770e890
- small var rename · fb20021d
  Matthew Hennefarth authored Nov 10, 2024
  
  fb20021d
Nov 10, 2024
- remove lf and write(6, · 836b8972
  Matthew Hennefarth authored Nov 10, 2024
  
  836b8972
- remove general.fh · d05443d5
  Matthew Hennefarth authored Nov 10, 2024
  
  d05443d5
- generally improve things · 3090f1d7
  Matthew Hennefarth authored Nov 10, 2024
  
  3090f1d7
- fix nag compiler issues · 6339a089
  Matthew Hennefarth authored Nov 10, 2024
  
  6339a089
- slight change · 19a5eddc
  Matthew Hennefarth authored Nov 09, 2024
  
  19a5eddc
- remove TmpFock file generation · 823310c9
  Matthew Hennefarth authored Nov 09, 2024
  
  823310c9
- remove fock_m and simplify generalized fock building · 194cf4c8
  Matthew Hennefarth authored Nov 09, 2024
  
  194cf4c8
- figured a way to remove fock_m · 7e6e52d1
  Matthew Hennefarth authored Nov 09, 2024
  
  7e6e52d1
- pass orbital info where needed · ee069692
  Matthew Hennefarth authored Nov 09, 2024
  
  ee069692
- use local vars · ea88e586
  Matthew Hennefarth authored Nov 09, 2024
  
  ea88e586
- rename tmp7 · a97cc46b
  Matthew Hennefarth authored Nov 09, 2024
  
  a97cc46b
- rename more variables · 916485b4
  Matthew Hennefarth authored Nov 09, 2024
  
  916485b4
- update variable names for dm1 · 7600185a
  Matthew Hennefarth authored Nov 09, 2024
  
  7600185a
- remove fmat · 6a793d24
  Matthew Hennefarth authored Nov 09, 2024
  
  6a793d24
- use energy_mcwfn · 826bc843
  Matthew Hennefarth authored Nov 09, 2024
  
  826bc843
- remove transformation to only subroutine · 7007e5cd
  Matthew Hennefarth authored Nov 09, 2024
  
  7007e5cd
- migrate ao2mo 1particle transformation · 7af7b27f
  Matthew Hennefarth authored Nov 09, 2024
  
  7af7b27f
Nov 09, 2024
- migrate main to F90 · ae08191e
  Matthew Hennefarth authored Nov 09, 2024
  
  ae08191e
- update to F90 · fa7d1717
  Matthew Hennefarth authored Nov 09, 2024
  
  fa7d1717
- prep print_mcpdft_2 · b86f511a
  Matthew Hennefarth authored Nov 09, 2024
  
  b86f511a
- migrade readvc to f90 · 71355787
  Matthew Hennefarth authored Nov 09, 2024
  
  71355787
- migrade readvc to f90 · 2baf1594
  Matthew Hennefarth authored Nov 09, 2024
  
  2baf1594
- prep readvc · 5655ef1b
  Matthew Hennefarth authored Nov 09, 2024
  
  5655ef1b
- remove unnecessary vars · a2e21d0c
  Matthew Hennefarth authored Nov 09, 2024
  
  a2e21d0c
- upgrade savefock to F90 · 94353c64
  Matthew Hennefarth authored Nov 09, 2024
  
  94353c64
- remove unused mspdftnac_util · 31a98e38
  Matthew Hennefarth authored Nov 09, 2024
  
  31a98e38
- condense mspdftgrad_util and mspdftnac_util · c73d096d
  Matthew Hennefarth authored Nov 09, 2024
  
  c73d096d
- fix comment · a9e151f4
  Matthew Hennefarth authored Nov 08, 2024
  
  a9e151f4
- use dgemm_ for rest of calls · 9c40e5b0
  Matthew Hennefarth authored Nov 08, 2024
  
  9c40e5b0