24 Commits

Author	SHA1	Message	Date
Abdallah Ammar	92a4e33f8a	clean fork with + TC stuffs	2023-01-16 23:36:05 +01:00
AbdAmmar	98f9592b8b	vec Anthony + fixed bugs + cycle	2022-11-25 23:54:33 +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	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
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	8bed36e93e	merged version: ok	2022-10-31 19:14:27 +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	0b7fe4e184	mino rmodifs	2022-10-28 14:30:30 +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
eginer	57e592870c	added tc_bi_ortho	2022-10-05 17:01:27 +02:00