34 Commits

Author	SHA1	Message	Date
eginer	9eba86fea0	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-08-07 17:41:40 +02:00
eginer	2d383d09c6	routine htilde_mu_mat_opt_bi_ortho works	2023-07-10 18:56:01 +02:00
Anthony Scemama	0242e9c376	Changed formats E to ES	2023-07-04 22:17:31 +02:00
eginer	0b88c8d3c0	merged with Abdallah	2023-07-03 11:03:43 +02:00
AbdAmmar	b39daa53c4	added keywords for r1 grid	2023-07-02 21:49:25 +02:00
AbdAmmar	bd8218a876	DUMP for TCHint added	2023-06-28 18:57:41 +02:00
Abdallah Ammar	b88437b6b3	minor modif	2023-06-24 18:54:32 +02:00
Abdallah Ammar	5a5071f248	fixed bug in nucl_aos	2023-06-22 18:26:52 +02:00
eginer	c3d257c7ac	added routines to rotate orbitals without touching core orbitals	2023-06-22 11:58:32 +02:00
Abdallah Ammar	5ab6a1d7fb	few modifs	2023-06-01 19:59:25 +02:00
AbdAmmar	e3d8e28e23	TC-SCF: no rotations for good angles	2023-05-18 20:57:55 +02:00
Abdallah Ammar	ae227aac33	todo: multiply F_TC by 0.5	2023-05-17 01:21:22 +02:00
Abdallah Ammar	19f2ede59c	check TC energy after rotations	2023-05-13 21:43:01 +02:00
Abdallah Ammar	8cefe6eb44	save tc coef	2023-05-13 12:18:36 +02:00
Abdallah Ammar	b9732d78de	IPP astice: OK	2023-05-08 23:31:20 +02:00
Abdallah Ammar	6d49750412	rotate lr angles separately	2023-05-07 18:52:03 +02:00
Abdallah Ammar	b9b902caf5	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-05-01 09:17:43 +02:00
Abdallah Ammar	ff1314a94e	fixed OpenMP bug in 3e terms	2023-05-01 09:17:38 +02:00
Abdallah Ammar	e25436de8d	minor modif	2023-05-01 09:15:58 +02:00
AbdAmmar	ff66fe8d26	added OPENMP for all 3e PROVIDERS	2023-04-27 18:03:30 +02:00
AbdAmmar	b2e65d010b	added OPENMP for 3e terms	2023-04-27 16:52:31 +02:00
AbdAmmar	207e52d220	fixed bug in TC integrals	2023-04-26 08:52:06 +02:00
AbdAmmar	16955745f4	fixed conflict after TC S^2 merge	2023-04-10 20:41:16 +02:00
eginer	436b881580	added thresh_cycle	2023-03-28 11:21:19 +02:00
Abdallah Ammar	859f8653de	tc_scf added var_tc option	2023-03-14 21:18:19 +01:00
Abdallah Ammar	dac3215a65	tc_scf v1 of combin	2023-03-04 02:43:33 +01:00
Abdallah Ammar	10b461f5a2	tc_scf: combined	2023-03-04 02:10:45 +01:00
eginer	dc4d794261	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-02-08 15:12:21 +01:00
eginer	261ff40044	added test in fci_tc_bi_ortho	2023-02-08 14:02:00 +01:00
eginer	00081668f2	renamed three_body_ints in ortho_three_e_ints	2023-02-07 16:50:54 +01:00
eginer	cc16cea1b0	cleaning in tc_scf	2023-02-07 16:45:10 +01:00
eginer	d6ed501c91	added a proper test for tc_scf	2023-02-07 13:43:37 +01:00
eginer	2ec8b1f34c	added missing bi_ort_ints	2023-02-07 13:27:19 +01:00
eginer	a4bb488d64	tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh	2023-02-06 19:26:58 +01:00