874 Commits

Author	SHA1	Message	Date
AbdAmmar	dbbae1f990	list2, list3, j1b, grad_j1, lapl_j1b ok	2022-10-17 10:55:53 +02:00
AbdAmmar	4f0a0f68fc	u grad u with j1b added	2022-10-13 22:02:22 +02:00
AbdAmmar	fce9db0fce	u^2 j1b^2 added	2022-10-13 20:48:26 +02:00
AbdAmmar	b913277daa	1st term of grad2 added	2022-10-13 19:22:12 +02:00
AbdAmmar	7a4f732e15	1st version of grad + lapl of Jmu_modif	2022-10-12 11:24:09 +02:00
AbdAmmar	6513358da3	merged with dev-tc	2022-10-11 11:03:10 +02:00
eginer	996c09d220	beginning to work on new jastrow	2022-10-10 18:20:33 +02:00
eginer	70516c8c05	added fci_tc_bi	2022-10-05 17:59:23 +02:00
eginer	ad0203c959	added tc_keywords and three_body_ints	2022-10-05 17:29:26 +02:00
eginer	57e592870c	added tc_bi_ortho	2022-10-05 17:01:27 +02:00
eginer	8c51af6c5a	added tc_scf	2022-10-05 16:04:49 +02:00
eginer	bdce53d8b1	added many files and did a lot of documentation for bi-ortho scf	2022-10-05 00:05:22 +02:00
eginer	d09e3e7308	minor modifs to merge	2022-09-30 16:22:18 +02:00
eginer	49acd2e2bf	merged with Abdallah	2022-09-30 15:27:43 +02:00
Anthony Scemama	2a99a0709a	Merge pull request #209 from QuantumPackage/dev ... Dev	2022-09-29 14:35:01 +02:00
Abdallah Ammar	445ad0221f	Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev	2022-09-29 11:35:15 +02:00
Abdallah Ammar	7597fe9f5b	prep tu git pull from olympe 2	2022-09-29 11:34:40 +02:00
AbdAmmar	09116900af	lr ok	2022-09-29 11:31:35 +02:00
eginer	8788e46049	added test in dav_non_hermit dav	2022-09-26 11:41:55 +02:00
Anthony Scemama	1727f547f7	Fix normalization in qp_edit	2022-09-15 18:12:06 +02:00
Anthony Scemama	d4dc02363e	Introducing slowly shells in basis	2022-09-14 18:25:11 +02:00
AbdAmmar	e1739ecd35	dressing excited states: ok	2022-09-09 10:22:59 +02:00
AbdAmmar	40cb9e6f35	NEED dav ok	2022-09-07 15:54:47 +02:00
AbdAmmar	4665357587	dav_general NEED ok	2022-09-07 15:38:07 +02:00
AbdAmmar	5ee1c1cb43	dav_general NEED ok	2022-09-07 15:37:39 +02:00
AbdAmmar	089b9eb18a	dressing multi states	2022-09-07 15:03:13 +02:00
Anthony Scemama	8dc2e3f5ff	Fixing tests	2022-08-29 15:34:48 +02:00
Anthony Scemama	d7424f50df	Fixing tests	2022-08-29 15:32:36 +02:00
Anthony Scemama	058cf26ae4	Update test values	2022-08-29 15:31:05 +02:00
Anthony Scemama	0a254628e5	Update test values	2022-08-29 15:31:05 +02:00
Anthony Scemama	121799148f	Fixed Dsyev failed with CSF	2022-08-29 15:21:10 +02:00
eginer	4f610a49d6	Merge branch 'dev' into cleaning_dft	2022-07-06 13:49:31 +02:00
Abdallah Ammar	d919d6ce7d	forked v	2022-07-05 01:17:43 +02:00
eginer	17d20c6880	removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0	2022-06-30 18:02:04 +02:00
eginer	25201fc4be	added Abdallah's non hermit davidson	2022-06-29 17:46:27 +02:00
eginer	eb4d6f254f	added Abdallah's non hermit davidson	2022-06-29 17:44:04 +02:00
Anthony Scemama	f1a9a22399	Improved truncate_wf	2022-06-18 15:54:59 +02:00
eginer	d597033ef5	Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft	2022-06-17 15:04:52 +02:00
eginer	a407d7e156	added test_ueg_self_contained.irp.f	2022-06-17 15:04:32 +02:00
eginer	e99e976c22	added pbe_ueg_self_contained.irp.f	2022-06-15 19:39:01 +02:00
Anthony Scemama	d11b7365cb	Update itermax with CSF	2022-06-14 18:15:53 +02:00
Anthony Scemama	f093592124	Update guess in CISD	2022-06-14 18:10:32 +02:00
Anthony Scemama	31572fddc3	Prepared CFG H.Psi for Vijay	2022-06-10 14:28:55 +02:00
Anthony Scemama	bc8a41fc6b	Merge pull request #208 from v1j4y/csf_openshell ... CSF-CI Open-Shell debugging	2022-06-10 13:46:11 +02:00
Anthony Scemama	389db7b4cb	Fixed max memory detection	2022-06-10 12:11:08 +02:00
Anthony Scemama	cea413b00a	3-point extrapolation in tests	2022-06-08 17:57:15 +02:00
Anthony Scemama	6861cea2ac	Compiles with OCaml 4.13.1	2022-06-08 11:08:53 +02:00
Anthony Scemama	60c0f6216a	Update tests	2022-06-08 07:48:58 +02:00
v1j4y	e06ab2fd05	Open-Shell CSF: Fix bug in convertCSFtoDetBasis.	2022-06-06 15:23:25 +02:00
v1j4y	9b8ee6dd2d	Open-Shell CSF: Fix bug in build csftree.	2022-06-06 14:08:34 +02:00