PTEROSOR/QuAcK
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1,270 Commits 5 Branches 1 Tag 21 MiB
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1270 Commits

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Author SHA1 Message Date
Abdallah Ammar
5925fb73bc RHF in nOrb representation has been tested 2024-09-01 13:50:29 +02:00
Abdallah Ammar
294ff753ac few modifs 2024-08-31 13:30:34 +02:00
AbdAmmar
a44839e67d absolute path for bench 2024-08-30 20:38:00 +02:00
Abdallah Ammar
2c312cfc57 v0 of FeatherBench 2024-08-30 20:15:39 +02:00
AbdAmmar
2ca8557cb3
Merge pull request #8 from pfloos/master 
impose biorthogonality in GT to be able to generate reference values for benchmarking
 2024-08-30 19:29:20 +02:00
AbdAmmar
eb6e0bcc02 added non-sym diag with biorthog condition 2024-08-30 19:10:54 +02:00
Pierre-Francois Loos
08bf6632df saving work in pCCD 2024-08-30 16:26:59 +02:00
Abdallah Ammar
fadd1b3929 added eval diff with ref 2024-08-30 00:10:19 +02:00
Abdallah Ammar
76c797fa4a spinner simulation 2024-08-29 23:18:44 +02:00
Abdallah Ammar
9aebbe74f0 saving 2024-08-29 20:48:16 +02:00
pfloos
9910e6e889 working on pCCD 2024-08-29 19:21:25 +02:00
Abdallah Ammar
8d7fb2a292 few modifs in QuAck tests 2024-08-29 15:19:16 +02:00
Abdallah Ammar
0b28512edc fixed small bugs 2024-08-29 14:05:21 +02:00
Abdallah Ammar
0262e73353 saving (found BUG in RGWC) 2024-08-29 09:45:30 +02:00
Abdallah Ammar
c25e934e8b introduce nBas_MOs in RGT 2024-08-29 00:47:12 +02:00
Abdallah Ammar
c06871a0ff introduce nBas_MOs in RGW 2024-08-29 00:00:41 +02:00
Abdallah Ammar
0366561ce3 introduce nBas_MOs in RGF 2024-08-28 21:11:05 +02:00
Abdallah Ammar
d7403a946b introduce nBas_MOs in RCI 2024-08-28 20:01:24 +02:00
Abdallah Ammar
e91ef9dfeb introduce nBas_MOs in RCC 2024-08-28 19:52:07 +02:00
Abdallah Ammar
a4eb01b589 introduce nBas_MOs in RHF_search 2024-08-28 19:22:06 +02:00
Abdallah Ammar
56db8456b9 introduce nBas_MOs in AOtoMO_ERI_RHF 2024-08-28 18:59:55 +02:00
Abdallah Ammar
d823cdcd20 introduce nBas_MOs in ROHF 2024-08-28 18:39:51 +02:00
Abdallah Ammar
de867f2b54 introduce nBas_MOs in RHF 2024-08-28 17:27:46 +02:00
Abdallah Ammar
567e77dd4a ERI dat -> binary 2024-08-28 15:07:20 +02:00
Abdallah Ammar
1a195f90cc add SQLite database 2024-08-28 01:06:31 +02:00
Abdallah Ammar
4b03a45e58 added class for RHF 2024-08-27 23:32:11 +02:00
AbdAmmar
1de213dc89
Merge pull request #7 from AbdAmmar/master 
optimizations in pp-RPA & pp-BSE
 2024-08-26 15:28:40 +02:00
Abdallah Ammar
368cd7adf9 OpenMP for tmp_m in GW_ppBSE_static_kernel_C 2024-08-22 18:35:17 +02:00
Abdallah Ammar
675fc77acc rm timing 2024-08-22 18:27:52 +02:00
Abdallah Ammar
adf05c13ee OpenMP -> DGEMM in GW_ppBSE_static_kernel_C, ispin=1,2 2024-08-22 18:15:47 +02:00
Abdallah Ammar
14e95287f6 OpenMP in ppLR_C for ispin = 1 2024-08-22 18:15:11 +02:00
Abdallah Ammar
8e26c35826 added Olympe comf 2024-08-22 16:48:15 +02:00
Abdallah Ammar
af65a4d69c GW_ppBSE_static_kernel_C for ispin = 2 2024-08-22 16:44:16 +02:00
Abdallah Ammar
bb4729192e GW_ppBSE_static_kernel_C for ispin = 1 2024-08-22 15:23:08 +02:00
Abdallah Ammar
992e3dff4b optim in AdAt 2024-08-21 13:51:12 +02:00
Abdallah Ammar
a1786b2ade rm print ispin 2024-08-21 09:13:25 +02:00
Abdallah Ammar
8e6b5ed103 rm print ispin 2024-08-21 09:12:22 +02:00
Abdallah Ammar
5a738f00b9 OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:06:00 +02:00
Abdallah Ammar
4fadf5c1bb OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:03:40 +02:00
Abdallah Ammar
c9fa0470aa rm time printing 2024-08-19 19:32:33 +02:00
Abdallah Ammar
635e7ae457 rho1 & rho2: use DGEMM instead of OpenMP 2024-08-19 19:22:37 +02:00
Abdallah Ammar
50bfb261ca add OpenMP + Collapse 2024-08-19 18:44:03 +02:00
Abdallah Ammar
989bd99f17 saving tmp 2024-08-19 18:11:39 +02:00
pfloos
7643ef3c2f debug grad and code hessian in pccd 2024-08-18 22:44:58 +02:00
pfloos
68826076cc implement energy and gradient in pCCD 2024-08-18 16:00:46 +02:00
pfloos
42565f95f1 implement 1RDM and 2RDM for pCCD 2024-08-16 19:05:11 +02:00
Antoine MARIE
0283032a52 saving working in static ppBSE@GF2 2024-07-11 09:51:44 +02:00
Antoine MARIE
74149ca15b saving work 2024-07-04 15:32:38 +02:00
Pierre-Francois Loos
a972877eac looking for wrong sign 2024-07-04 14:11:04 +02:00
Pierre-Francois Loos
719de655cc saving work in ppBSE 2024-07-04 13:59:06 +02:00