1097 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
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
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
Pierre-Francois Loos	6caba52805	working on dBSE beyond TDA	2024-07-04 13:21:45 +02:00
Pierre-Francois Loos	8db4d285f7	ppBSE2 beyond TDA	2024-07-04 11:22:41 +02:00
Pierre-Francois Loos	2a668b4d40	pp-dBSE beyond TDA	2024-07-04 10:41:57 +02:00
Antoine Marie	38a83e4a1d	change one print in ppLR to allow for more decimals	2024-07-03 17:06:54 +02:00
Antoine MARIE	7a1238669d	stop .dat print in GW	2024-07-03 17:00:12 +02:00
Antoine Marie	e671874b5a	comment old print in pprpa	2024-07-03 16:48:39 +02:00
Antoine MARIE	e6799bdc32	restore default files	2024-07-03 16:46:18 +02:00
Antoine MARIE	6a7e7fb602	debug TDAppBSEDynamicGW	2024-07-03 16:43:41 +02:00
Pierre-Francois Loos	5c5c1aa6d6	modifs with antoine	2024-07-02 14:41:12 +02:00
Pierre-Francois Loos	a2a63862c1	saving cRHF	2024-04-22 15:59:02 +02:00
Pierre-Francois Loos	7e633ed6da	CAP integrals	2024-04-22 15:35:15 +02:00
pfloos	6a00d176df	start cRHF	2024-04-21 22:29:18 +02:00
pfloos	cea30b737c	start cRHF	2024-04-21 22:29:07 +02:00
pfloos	1e06c7eb45	ok with GW+C	2024-02-21 21:57:48 +01:00
pfloos	c055cd8521	fix bug in GW+C	2024-02-21 20:55:10 +01:00
Pierre-Francois Loos	4f07be96f7	RGWC	2024-02-21 17:49:43 +01:00
Pierre-Francois Loos	6cff335591	debugging GW+C	2024-02-21 16:32:13 +01:00
pfloos	6027b12ce2	GW+C	2024-02-19 14:08:50 +01:00
pfloos	940544b16f	save GWC	2024-02-08 23:04:27 +01:00
pfloos	a40b49fe9e	samll modifs in GW+C	2024-02-08 19:21:29 +01:00
Pierre-Francois Loos	0e974dcfdb	clean up RGWC	2024-02-08 16:42:44 +01:00
Pierre-Francois Loos	959cc22535	fix GW+C	2024-02-02 17:23:26 +01:00
pfloos	5b704e91ea	small changes in cumulant	2024-01-31 23:15:13 +01:00