1477 Commits

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Author	SHA1	Message	Date
eginer	8bafde48ed	fock_a_tot_3e_bi_orth_new work	2022-11-18 17:54:33 +01:00
eginer	c91b0b21fb	fock_three_bi_ortho_new_new.irp.f is ok	2022-11-17 19:14:25 +01:00
eginer	20676f37e8	it works	2022-11-17 18:28:48 +01:00
eginer	5825152f96	improving	2022-11-17 17:28:03 +01:00
eginer	88050f2091	rewritting things	2022-11-17 17:13:58 +01:00
eginer	d2c6aff47d	first trial works	2022-11-17 16:58:08 +01:00
eginer	ba7ab7f8ee	beginning to optimize the 3-e potential	2022-11-17 16:46:58 +01:00
eginer	6c41a9f07d	threshold in new jastrow int	2022-11-10 17:02:36 +01:00
eginer	e2fe9169c1	diagonalization before starting tc cisd(SC)2	2022-11-08 00:25:41 +01:00
eginer	71104f081e	cisd(SC)2 with davidson	2022-11-08 00:18:48 +01:00
eginer	cfcb02745b	Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc	2022-11-07 22:21:33 +01:00
eginer	8e921bec66	working on sc2	2022-11-07 22:21:18 +01:00
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
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