17 Commits

Author	SHA1	Message	Date
eginer	f1137bc883	beginning to optimize the double excitations for TC	2023-01-20 14:57:21 +01:00
eginer	0011aa2bc2	TC single excitations H matrix elements work with Fock matrix	2023-01-20 11:19:38 +01:00
eginer	f0178d09a2	diagonal matrix elements work with 3-e a la fock	2023-01-19 22:34:11 +01:00
eginer	4ee0802150	two body part up to single excitations work with fock	2023-01-19 19:29:26 +01:00
eginer	2e45413f44	added optimization for Slater_tc in two-e elements	2023-01-19 17:59:10 +01:00
Abdallah Ammar	92a4e33f8a	clean fork with + TC stuffs	2023-01-16 23:36:05 +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	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
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	6513358da3	merged with dev-tc	2022-10-11 11:03:10 +02:00
eginer	70516c8c05	added fci_tc_bi	2022-10-05 17:59:23 +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