1573 Commits

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Author	SHA1	Message	Date
eginer	8e921bec66	working on sc2	2022-11-07 22:21:18 +01:00
ydamour	2aca8aa166	ezfio.cfg	2022-11-07 18:39:54 +01:00
ydamour	cada90b675	update doc 2	2022-11-06 00:40:11 +01:00
ydamour	65202688cc	update doc 1	2022-11-06 00:39:32 +01:00
ydamour	ea73b5de7d	update doc loc	2022-11-05 16:47:00 +01:00
ydamour	700041dfc3	Doc	2022-11-05 16:17:46 +01:00
ydamour	f77d52cbd4	mo_localization file.irp.f	2022-11-05 16:08:36 +01:00
ydamour	833999dfbb	init commit mo_localization	2022-11-05 16:06:39 +01:00
ydamour	25c868f7dc	remove trash	2022-11-05 13:48:50 +01:00
ydamour	d985189ad6	file.irp.f	2022-11-05 13:48:17 +01:00
ydamour	c656d68621	init commit trust region	2022-11-05 13:46:50 +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
Anthony Scemama	f82e9d358f	Merge pull request #219 from v1j4y/fix_csf_merge ... Fix csf merge	2022-11-03 15:51:13 +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
Anthony Scemama	9ed77a0f9b	Merge pull request #218 from Ydrnan/qp2_add ... 2 by 2 diag	2022-11-03 15:27:06 +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