Commits · master · Leopold Talirz / OpenMolcas

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Dec 21, 2021
- Cleanup · 6e4ecba6
  Roland Lindh authored Dec 21, 2021
  
  6e4ecba6
- Move meta_gga2. · 492c589c
  Roland Lindh authored Dec 21, 2021
  
  492c589c
- Move meta_gga1. · fc482351
  Roland Lindh authored Dec 21, 2021
  
  fc482351
- Move gga. · 1e66048c
  Roland Lindh authored Dec 21, 2021
  
  1e66048c
- Move lda. · 8740816d
  Roland Lindh authored Dec 21, 2021
  
  8740816d
- Fix unused variable. · 0b41c59d
  Roland Lindh authored Dec 21, 2021
  
  0b41c59d
Dec 20, 2021
- Remove some redundant computation. · bb174046
  Roland Lindh authored Dec 20, 2021
  
  bb174046
- More polish of the calling sequence. · b1169806
  Roland Lindh authored Dec 20, 2021
  
  b1169806
- More polish of the calling sequence. · 3f3eb0ca
  Roland Lindh authored Dec 20, 2021
  
  3f3eb0ca
- More polish of the calling sequence. · db8c0089
  Roland Lindh authored Dec 20, 2021
  
  db8c0089
- Temporary fix for dRho_dR. · d1ce767f
  Roland Lindh authored Dec 20, 2021
  
  d1ce767f
- Clean up of calling sequence. · 15d79d2d
  Roland Lindh authored Dec 20, 2021
  
  15d79d2d
- Fix typo. · 4df1c6bd
  Roland Lindh authored Dec 20, 2021
  
  4df1c6bd
- Some renaming. · d084cf5d
  Roland Lindh authored Dec 20, 2021
  
  d084cf5d
- Cleanup · 35390475
  Roland Lindh authored Dec 20, 2021
  
  35390475
- Remove drho_rd_meta_gga2.f · ff78e70e
  Roland Lindh authored Dec 20, 2021
  
  ff78e70e
- Remove drho_rd_meta_gga1.f · 352f51cd
  Roland Lindh authored Dec 20, 2021
  
  352f51cd
- Fix drho_rd_meta_gga1.f · 64b10e78
  Roland Lindh authored Dec 20, 2021
  
  64b10e78
- Add gradient tests for M06 functionals. · d0781088
  Roland Lindh authored Dec 20, 2021
  
  d0781088
- Fix drho_dr_gga. · 651cbcc2
  Roland Lindh authored Dec 20, 2021
  
  651cbcc2
- Set Ind_Grd to 0 initially. · 7210d8ec
  Roland Lindh authored Dec 20, 2021
  
  7210d8ec
- Merge branch 'master' into rho_stucture · 067dd167
  Roland Lindh authored Dec 20, 2021
  
  067dd167
- Cleanup. · c053c834
  Roland Lindh authored Dec 20, 2021
  
  c053c834
Dec 19, 2021
- Cleanup dRho_dR. · b39ef809
  Roland Lindh authored Dec 19, 2021
  
  b39ef809
- dRho_dR for LDA. · 7237dade
  Roland Lindh authored Dec 19, 2021
  
  7237dade
- Use constants · 1bb807a9
  Jellby authored Dec 19, 2021
  
  1bb807a9
Dec 18, 2021
- Update test · b5415846
  Jellby authored Dec 18, 2021
  
  b5415846
- Clip small values in rotation matrix · 6d8396f3
  Jellby authored Dec 18, 2021
  
  6d8396f3
- Fix · e2aa28d0
  Jellby authored Dec 18, 2021
  
  e2aa28d0
- Update tests · 378a0b72
  Jellby authored Dec 18, 2021
  
  378a0b72
- Store only unique elements · bee4c3b1
  Jellby authored Dec 18, 2021
  
  bee4c3b1
- Use Exp_Schur in SCF and RASSCF · 0140c3ed
  Jellby authored Dec 14, 2021
  
  0140c3ed
- Add matrix exponential through Schur decomposition · e8a5d0d6
  Jellby authored Dec 02, 2021
  
  e8a5d0d6
Dec 17, 2021
- Cosmetics. · a22bb721
  Roland Lindh authored Dec 17, 2021
  
  a22bb721
- Fix intel compiler warnings. · dda7944b
  Roland Lindh authored Dec 17, 2021
  
  dda7944b
- Fix intel compiler warnings. · 2083018f
  Roland Lindh authored Dec 17, 2021
  
  2083018f
- Fix intel compiler warnings. · d891cebf
  Roland Lindh authored Dec 17, 2021
  
  d891cebf
- Remove jShell.gt.iShell case. · 58a4f425
  Roland Lindh authored Dec 17, 2021
  
  58a4f425
- Cleanup. · cc843028
  Roland Lindh authored Dec 17, 2021
  
  cc843028
- Fix. · 797afb21
  Roland Lindh authored Dec 17, 2021
  
  797afb21