33 Commits

Author	SHA1	Message	Date
Pierre-Francois Loos	04c70f18d8	minimal changes in many files	2023-12-03 18:47:30 +01:00
Pierre-Francois Loos	19fd073ab9	fix bug in sort_ppRPA	2023-11-29 16:20:53 +01:00
Pierre-Francois Loos	05d11b3f26	fix bug in AOtoMO transform for UHF	2023-11-22 14:54:05 +01:00
Pierre-Francois Loos	ebd00ae525	clean up print excitation energy	2023-11-22 10:07:23 +01:00
Pierre-Francois Loos	ff8557b684	modify print in test	2023-11-14 14:31:27 +01:00
Pierre-Francois Loos	8a5e094278	include test in many different things... work on progress	2023-11-13 16:15:15 +01:00
Pierre-Francois Loos	0b892dbe31	restructuration QuAcK for restricted and unrestricted branches	2023-10-25 21:38:20 +02:00
Pierre-Francois Loos	0dfa3b0071	clean up in RPA	2023-07-31 16:01:12 +02:00
Pierre-Francois Loos	68e6f02ae2	clean print excitations	2023-07-28 14:35:14 +02:00
Pierre-Francois Loos	4576ee06c3	rename LR routines	2023-07-28 14:14:35 +02:00
Pierre-Francois Loos	ed08450661	RPA module	2023-07-23 11:16:42 +02:00
Pierre-Francois Loos	f5f34d9668	CI module	2023-07-23 10:29:24 +02:00
Pierre-Francois Loos	c476b258ff	rename ULR routines	2023-07-21 13:04:29 +02:00
Pierre-Francois Loos	a2c38aa03b	remove COHSEX and modify phLR in GW routines	2023-07-18 14:59:18 +02:00
Pierre-Francois Loos	69faf94a4f	renaming again	2023-07-12 22:56:20 +02:00
Pierre-Francois Loos	76bc19504d	rename LR matrices	2023-07-12 22:37:04 +02:00
Pierre-Francois Loos	a1e81ab7e5	clean BSE2	2022-02-01 11:42:31 +01:00
Pierre-Francois Loos	0f7cde9766	fix bug in eDFT rcond not initialized	2022-01-24 10:29:27 +01:00
Pierre-Francois Loos	16431bcd33	ufG0W0	2022-01-17 08:02:11 +01:00
Pierre-Francois Loos	f6270a0ba5	CID and CISD	2022-01-04 11:39:33 +01:00
Pierre-Francois Loos	72470287f7	UG0F2	2021-03-08 17:00:05 +01:00
Pierre-Francois Loos	7af5a35157	bug in makefile debug	2020-10-14 16:02:09 +02:00
Pierre-Francois Loos	96254cd22d	remove examples dir	2020-10-14 15:07:35 +02:00
Pierre-Francois Loos	a5bd9c218b	ninja	2020-10-13 13:44:24 +02:00
Pierre-Francois Loos	3433e3f99e	sf-BSE	2020-10-06 14:24:54 +02:00
Pierre-Francois Loos	73e6c58852	S^2 spin flip almost OK	2020-10-05 23:00:56 +02:00
Pierre-Francois Loos	3d2ca7529f	spin flip for CIS and TDHF almost done	2020-10-05 16:58:19 +02:00
Pierre-Francois Loos	ac6b92d169	S^2 for ground state OK	2020-10-03 22:16:38 +02:00
Pierre-Francois Loos	c15ea00351	CIS(D) sligntly faster	2020-10-02 13:42:21 +02:00
Pierre-Francois Loos	69a0b5193d	slow CIS(D) correction (in spinorbital basis)	2020-10-01 23:05:23 +02:00
Pierre-Francois Loos	ac66ae8ea2	corrected bug in spin flip	2020-09-30 15:02:48 +02:00
Pierre-Francois Loos	680f4cb0e2	debugging sf	2020-09-30 09:59:18 +02:00
Pierre-Francois Loos	2a498658b3	major modification for makefiles	2020-09-30 00:10:57 +02:00