1125 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Abdallah Ammar	9d2a6eee0b	udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb	2024-09-01 15:29:33 +02:00
Abdallah Ammar	4d8adcd6a2	fixed bug in RMP call	2024-09-01 15:07:01 +02:00
AbdAmmar	fe1abef827	Merge pull request #10 from pfloos/mo_num ... Mo num	2024-09-01 14:33:53 +02:00
Abdallah Ammar	20875a51a4	fixed conf in pCCD	2024-09-01 14:33:36 +02:00
AbdAmmar	a532fe1063	Merge pull request #9 from pfloos/utest ... Utest	2024-09-01 13:54:33 +02:00
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