121 Commits

Author	SHA1	Message	Date
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
Pierre-Francois Loos	6a00d176df	start cRHF	2024-04-21 22:29:18 +02:00
Pierre-Francois Loos	1e06c7eb45	ok with GW+C	2024-02-21 21:57:48 +01:00
Pierre-Francois Loos	3d5f60139e	GW+C	2024-01-17 18:40:21 +01:00
Pierre-Francois Loos	39edb33dcb	change print HOMO LUMO in UHF and G0W0	2023-12-26 12:37:56 +01:00
Pierre-Francois Loos	1c7a98ba0e	fix bug in PyDuck	2023-12-14 11:16:44 +01:00
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	f89d54c59b	correct big bug in HF search	2023-11-28 10:40:15 +01:00
Pierre-Francois Loos	cdb9220872	cleanup qsGW	2023-11-27 13:30:53 +01:00
Pierre-Francois Loos	a37cfb496e	clean up AOtoMO transform	2023-11-22 17:02:46 +01:00
Pierre-Francois Loos	fc0d471481	cleaning up AOtoMO transformation for RHF and UHF	2023-11-22 16:20:14 +01:00
Pierre-Francois Loos	ebd00ae525	clean up print excitation energy	2023-11-22 10:07:23 +01:00
Pierre-Francois Loos	3c1553fd57	small modifs in HF	2023-11-20 14:57:45 +01:00
Pierre-Francois Loos	9388a0d290	adding S2 in qsGGW and qsUGW	2023-11-20 12:03:36 +01:00
Pierre-Francois Loos	dd164400fb	cleaning up collinearity test	2023-11-18 22:40:07 +01:00
Abdallah Ammar	395f1abf9a	added <Si Sj>	2023-11-17 14:00:39 +01:00
Abdallah Ammar	1803f1d454	fixed bug in S^2	2023-11-17 11:58:55 +01:00
Abdallah Ammar	1e21d8ff56	fixed bug in Spin-GHF	2023-11-17 11:08:38 +01:00
Abdallah Ammar	6d485d364d	fixed confl	2023-11-17 10:55:59 +01:00
Abdallah Ammar	5e93c8bcc4	v1 of test col	2023-11-17 10:54:53 +01:00
Abdallah Ammar	df72721855	v0 of collinearity matrix	2023-11-17 08:48:23 +01:00
Pierre-Francois Loos	d5e7be1500	fix scf convergence issues in RHF, UHF, ROHF and GHF	2023-11-17 00:26:44 +01:00
Pierre-Francois Loos	3e8b3ab6da	more clean up in GHF print	2023-11-16 19:45:02 +01:00
Pierre-Francois Loos	0aabc1a5f4	clean up S^2 GHF	2023-11-16 19:38:32 +01:00
AbdAmmar	3f7c1f3982	Merge branch 'abd' into master	2023-11-16 15:52:06 +01:00
Pierre-Francois Loos	8a92a53e7c	latest S2 version for abd	2023-11-16 13:51:43 +01:00
Pierre-Francois Loos	450672c825	saving work	2023-11-16 13:32:31 +01:00
Abdallah Ammar	d168ef88f4	fixed conf	2023-11-16 13:24:24 +01:00
AbdAmmar	1c422cdb19	Merge branch 'abd' into master	2023-11-16 12:50:34 +01:00
Abdallah Ammar	4300a2481c	v0 of S	2023-11-16 12:38:00 +01:00
Pierre-Francois Loos	bfeb09d783	saving work	2023-11-15 22:32:45 +01:00
Pierre-Francois Loos	7a7f3888a2	S components for UHF	2023-11-15 21:58:32 +01:00
Pierre-Francois Loos	bf1eeb0b8e	still working on GHF	2023-11-15 18:00:04 +01:00
Pierre-Francois Loos	5ccb8ebdc5	trying to fix collinearity test	2023-11-15 00:52:12 +01:00
Pierre-Francois Loos	5ebe76056d	working on collinearity test	2023-11-14 16:57:47 +01:00
Pierre-Francois Loos	ff8557b684	modify print in test	2023-11-14 14:31:27 +01:00
Pierre-Francois Loos	3318daf241	plenty of CC for GHF reference	2023-11-13 22:15:00 +01:00
Abdallah Ammar	8ba6e368fa	added Sz, Sz^2 and S^2 for GHF	2023-11-13 09:13:58 +01:00
Pierre-Francois Loos	ae21a778c1	add more test in HF	2023-11-12 23:02:20 +01:00
Pierre-Francois Loos	436231df11	introduce test in MP and RPA	2023-11-11 23:00:00 +01:00
Pierre-Francois Loos	e212bd8666	dump test routine	2023-11-11 12:02:30 +01:00
Pierre-Francois Loos	a528f819b1	introducing test in HF routines	2023-11-11 10:21:00 +01:00
Pierre-Francois Loos	821265a7aa	rename AOtoMO and MOtoAO	2023-11-10 17:22:51 +01:00
Pierre-Francois Loos	ddb2ccfb54	fix ROHF	2023-11-09 23:23:00 +01:00
Pierre-Francois Loos	2328204e92	cleanup prints	2023-11-09 17:04:15 +01:00
Pierre-Francois Loos	94cc75309e	AO <-> MO modifs	2023-11-08 22:58:55 +01:00
Pierre-Francois Loos	9aa5891f60	modifs HF prints	2023-11-08 10:48:54 +01:00
Pierre-Francois Loos	9fcd61c62e	exp rot in UHF search as well	2023-11-07 16:47:34 +01:00