1006 Commits

Author	SHA1	Message	Date
eginer	10b602c503	three body terms in TCSCF work for energy gradients but not for the print of energy	2022-11-03 18:53:44 +01:00
eginer	67c08c4089	naive version of three e fock matrix works for closed shell	2022-11-03 18:14:08 +01:00
eginer	392b5436c2	foct_tc_mo_tot is OK	2022-11-03 16:15:39 +01:00
v1j4y	a1f1b513ed	Remove debug printing and fix compilation issue.	2022-11-03 15:40:05 +01:00
v1j4y	3e44e79be5	Deactive qr also in CFG utils function.	2022-11-03 15:38:05 +01:00
v1j4y	90f78a9b78	Remove QR for CSFs because it does not work.	2022-11-03 15:36:07 +01:00
ydamour	05be0276f0	2 by 2 diag	2022-11-03 14:30:30 +01:00
Anthony Scemama	a1bf11620d	Merge pull request #187 from v1j4y/csf_verified ... CSF-CIPSI with native Sigma-Vector in CFG basis	2022-11-01 17:03:15 +01:00
Anthony Scemama	7ac20eb88c	Merge branch 'master' into dev	2022-11-01 14:26:41 +01:00
Anthony Scemama	d387ee549a	Fix compilation with gfortran	2022-11-01 10:21:36 +01:00
eginer	0bea180fc6	removed the angle minimization after the diagonalization of tc mat	2022-10-30 12:20:30 +01:00
eginer	e0650db8b1	tc natorb are ok with good thresholds and all	2022-10-30 11:32:22 +01:00
eginer	1e2f8ab44f	adapted the tc_natorb with block diagonalization	2022-10-29 20:07:33 +02:00
eginer	c7dd091b63	split tc_prop.irp.f into tc_natorb.irp.f	2022-10-29 18:53:25 +02:00
eginer	39d770686f	moved the block diagonalization in utils/block_diag_degen.irp.f	2022-10-29 18:42:46 +02:00
eginer	861f0f9461	added a diagonalization by block, doing some cleaning	2022-10-29 18:39:30 +02:00
eginer	315f2582f6	minor modifs	2022-10-28 15:48:14 +02:00
eginer	0b7fe4e184	mino rmodifs	2022-10-28 14:30:30 +02:00
eginer	20e46cab61	removed	2022-10-28 13:31:37 +02:00
eginer	f00c234782	changed threshold in src/non_hermit_dav/biorthog.irp.f	2022-10-28 13:24:50 +02:00
eginer	877d1e621a	fixed stupid bug in angle	2022-10-27 18:38:26 +02:00
eginer	41d8fa2f0e	minor modifs	2022-10-27 14:08:41 +02:00
eginer	b8ab476bf0	minor modifs	2022-10-27 14:04:12 +02:00
eginer	228df587d0	minor modifs	2022-10-27 13:57:07 +02:00
eginer	c2a8a17572	minor modifs the minimize_tc_angles routines	2022-10-27 13:21:53 +02:00
eginer	a402d509a9	added the possibility to do maxovl in TC SCF	2022-10-26 20:39:48 +02:00
eginer	854f40ffe2	changed the default threshold_davidson for non sym	2022-10-26 19:06:04 +02:00
eginer	d1c0180a07	added systematic rotation at the endof tc_scf	2022-10-26 19:03:44 +02:00
eginer	3b6f7fa387	solved the rotation	2022-10-26 18:38:27 +02:00
eginer	9716ee2b66	working on rotate	2022-10-26 18:32:08 +02:00
eginer	6436bfc9c8	added print_angle_tc_orb.irp.f	2022-10-26 13:29:39 +02:00
eginer	f5b0ba2e26	changed thresholds	2022-10-24 22:14:36 +02:00
eginer	32875d4ab1	added iterations_tc	2022-10-24 21:15:10 +02:00
eginer	7d509dff61	added cipsi_tc_bi_ortho	2022-10-24 21:14:31 +02:00
eginer	db02a9c865	added non_hermit_dav	2022-10-24 21:13:27 +02:00
eginer	6ed74608a6	added davidson_keywords	2022-10-24 21:12:12 +02:00
eginer	7ebc9da4ce	added cosgtos_ao_int	2022-10-24 21:10:56 +02:00
eginer	1c614a389b	it works	2022-10-24 17:59:28 +02:00
eginer	42b17e6e3f	moved the jastrow parameters to tc_keywords	2022-10-24 17:07:30 +02:00
eginer	8225dc2cda	it compiles again	2022-10-24 12:22:19 +02:00
AbdAmmar	fccf2fe438	new jast added in QP	2022-10-21 23:27:51 +02:00
AbdAmmar	813f2c3601	Hij in bimo added	2022-10-20 15:48:34 +02:00
AbdAmmar	ad01d2b2e4	v0 of new Jast added	2022-10-20 12:00:06 +02:00
AbdAmmar	b13a315cc1	integrals over r2 tested	2022-10-17 17:51:46 +02:00
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
v1j4y	7618a9202b	All tests are passing for N_Int == 1.	2022-09-15 21:41:10 +02:00
v1j4y	94253c2d36	Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified	2022-09-15 19:18:28 +02:00
v1j4y	409aa82373	Doublet also works. Running tests.	2022-09-15 19:18:13 +02:00
Anthony Scemama	71693637b6	Fix normalization in qp_edit	2022-09-15 18:12:27 +02:00
Anthony Scemama	1727f547f7	Fix normalization in qp_edit	2022-09-15 18:12:06 +02:00
Anthony Scemama	4ebe39aaa5	Merge branch 'dev' into csf_verified	2022-09-15 11:06:02 +02:00
v1j4y	4583fa80b0	Fixed bug in AIJ container initialization for doublet.	2022-09-14 23:26:48 +02:00
Anthony Scemama	d4dc02363e	Introducing slowly shells in basis	2022-09-14 18:25:11 +02:00
v1j4y	85db84df23	Triplet seems to be working. Doublet needs work.	2022-09-14 15:07:34 +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	c8109a1f51	Fixing tests	2022-08-29 15:45:09 +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
v1j4y	bda97b39d6	Working on LAPACK gramSchmidt. Not working with naive dgeqrf.	2022-07-09 09:00:29 +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
v1j4y	0394865bf6	Added timings.	2022-06-21 11:36:43 +02:00
v1j4y	2e9f539827	Fixed some bugs for S>0.	2022-06-20 19:55:44 +02:00
v1j4y	350067b5b3	S>0 runs. Need to check energy.	2022-06-18 17:31:44 +02:00
Anthony Scemama	f1a9a22399	Improved truncate_wf	2022-06-18 15:54:59 +02:00
v1j4y	e27a2f4f18	Working on S > 0.	2022-06-18 12:24:30 +02:00
v1j4y	bb901fcada	Cleaning.	2022-06-17 22:44:34 +02:00
v1j4y	651b99b431	Removed debug allocate.	2022-06-17 22:43:16 +02:00
v1j4y	72a762c8e3	Frozen core is working !. Some cleaning in sigma-vector.	2022-06-17 22:41:20 +02:00
v1j4y	92be856e50	Frozen core is working.	2022-06-17 22:05:54 +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