32 Commits

Author	SHA1	Message	Date
AbdAmmar	d889e67146	opt-g added	2022-12-05 00:08:00 +01:00
AbdAmmar	a048f1048a	fixed conflict	2022-11-21 14:37:04 +01:00
AbdAmmar	eb37b83763	cycle in integ added	2022-11-21 10:38:42 +01:00
eginer	fb87d3f012	added the 3body contribution in the energy for TCSCF	2022-11-19 17:07:21 +01:00
eginer	23c0ccdd67	implemented the new version of TC 3e fock operator	2022-11-18 18:01:15 +01:00
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
AbdAmmar	d70fb23c9a	Merge pull request #2 from QuantumPackage/good-dev-tc ... Good dev tc	2022-11-03 19:09:47 +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
AbdAmmar	b1a34e2ed7	fixed conflicts	2022-11-03 16:23:32 +01:00
eginer	392b5436c2	foct_tc_mo_tot is OK	2022-11-03 16:15:39 +01:00
AbdAmmar	8bed36e93e	merged version: ok	2022-10-31 19:14:27 +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	315f2582f6	minor modifs	2022-10-28 15:48:14 +02:00
eginer	0b7fe4e184	mino rmodifs	2022-10-28 14:30:30 +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	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	8c51af6c5a	added tc_scf	2022-10-05 16:04:49 +02:00