172 Commits

Author	SHA1	Message	Date
pfloos	d1f9daa3e5	remove warning in ufG0T0pp	2024-11-04 19:35:42 +01:00
Antoine Marie	6ed7fd09be	saving work in T matrix kernel	2024-10-31 17:17:50 +01:00
Antoine Marie	5b5d3376c9	T matrix kernel of the ppBSE working in TDA in RHF and GHF	2024-10-31 16:07:25 +01:00
pfloos	127aeabf72	more cleaning	2024-10-30 10:44:39 +01:00
pfloos	1a4ad3e225	cleaning	2024-10-30 10:08:39 +01:00
Antoine Marie	df7f38b7b5	ppBSE GT	2024-10-30 09:41:25 +01:00
Antoine Marie	6c37311e38	ppBSE GT	2024-10-30 09:36:36 +01:00
Antoine Marie	eca55bbcd8	save modified file to pull	2024-10-10 09:53:32 +02:00
Pierre-Francois Loos	da6dada877	clean GTpp in progress but unfinished	2024-10-01 16:14:33 +02:00
Pierre-Francois Loos	75479f07f2	proper spin adaptation in GTpp	2024-10-01 14:42:37 +02:00
pfloos	32998c8a32	symmetrized upfolded phBSE scheme	2024-09-14 23:25:38 +02:00
Pierre-Francois Loos	767db708c9	working on ufBSE	2024-09-13 16:22:15 +02:00
Pierre-Francois Loos	180ed63d74	fix bug	2024-09-13 09:52:31 +02:00
pfloos	647f27fb62	ok with RG0T0pp now	2024-09-12 22:01:06 +02:00
pfloos	8ec7d3d170	new routine to fix GTpp	2024-09-12 20:10:02 +02:00
Pierre-Francois Loos	6290634d87	fix bug in sort_ppRPA	2024-09-12 17:14:04 +02:00
pfloos	90cc34c81a	forget print file	2024-09-11 22:14:30 +02:00
pfloos	c1107474ff	more cleaning	2024-09-11 10:13:11 +02:00
Abdallah Ammar	0d8601d0e2	Davidson refact + add BSEpp@GW kernels (naive version)	2024-09-10 16:27:49 +02:00
Abdallah Ammar	bb337206eb	refactoring in Davidson	2024-09-10 10:13:50 +02:00
pfloos	0cbd4fb10f	create G routines and remove duplicated code	2024-09-08 17:23:23 +02:00
pfloos	b6652240d3	GG0T0pp	2024-09-08 17:15:27 +02:00
Abdallah Ammar	178cf40214	added Davidson for ppLR_RG0T0pp	2024-09-07 13:59:15 +02:00
pfloos	4ca7fff02f	renaming in GT	2024-09-03 16:44:57 +02:00
Abdallah Ammar	9d2a6eee0b	udapted qsRGF2, qsRGTeh, qsRGTpp and qsRGW pour nOrb	2024-09-01 15:29:33 +02:00
Abdallah Ammar	20875a51a4	fixed conf in pCCD	2024-09-01 14:33:36 +02:00
Abdallah Ammar	5925fb73bc	RHF in nOrb representation has been tested	2024-09-01 13:50:29 +02:00
Abdallah Ammar	0b28512edc	fixed small bugs	2024-08-29 14:05:21 +02:00
Abdallah Ammar	c25e934e8b	introduce nBas_MOs in RGT	2024-08-29 00:47:12 +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	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
Antoine Marie	ec9426005a	zeroth order in ufGT	2023-12-15 13:50:05 +01:00
Antoine Marie	f8f857ed38	trying to fix merge conflict	2023-12-14 21:44:17 +01:00
Pierre-Francois Loos	1c7a98ba0e	fix bug in PyDuck	2023-12-14 11:16:44 +01:00
pfloos	6e8f1bb81c	linking ufG0T0pp properly	2023-12-03 22:12:41 +01:00
pfloos	04c70f18d8	minimal changes in many files	2023-12-03 18:47:30 +01:00
pfloos	9076855abe	OK with ufG0T0pp	2023-11-30 21:21:05 +01:00
pfloos	66fa14687d	moving screening calculation in ufG routines	2023-11-30 09:21:21 +01:00
pfloos	43d3198381	trying to spin adapt ufG0T0	2023-11-29 22:57:50 +01:00
pfloos	55e23a004d	OK with ufG0T0pp	2023-11-29 17:21:36 +01:00
pfloos	d8950051e8	working on ufG0T0pp	2023-11-29 17:16:33 +01:00
pfloos	83c1e8de49	fix bug in sort_ppRPA	2023-11-29 16:23:49 +01:00