44 Commits

Author	SHA1	Message	Date
eginer	a64d02ab42	trying to work on natorb	2023-10-11 15:45:51 +02:00
Anthony Scemama	4cbe630ec5	Add many call provide in TC	2023-09-22 16:26:58 +02:00
eginer	11660aa7ba	updated dft_utils_func/on_top_from_ueg.irp.f	2023-09-21 15:24:51 +02:00
AbdAmmar	4a335102a1	OPTIM E_3e for TCSCF	2023-09-18 12:03:29 +02:00
AbdAmmar	b26f7e7fe6	Fixed Conflict	2023-09-15 11:37:11 +02:00
AbdAmmar	7076fcd202	normal order V2 FROZEN CORE	2023-09-06 19:52:53 +02:00
AbdAmmar	38f8b96d41	numerical integrals: 1 shot --> blocks over r2	2023-09-04 22:27:18 +02:00
AbdAmmar	63f6404f8e	added OPENMP on 1/r12	2023-09-02 18:11:05 +02:00
AbdAmmar	90ff4af1a0	fock(3e) DGEMM	2023-09-02 17:17:55 +02:00
Abdallah Ammar	7d04a650b7	CS & OS of alpha & beta	2023-09-02 16:47:24 +02:00
Abdallah Ammar	8f0f4d3135	alpha part: full OS	2023-09-01 10:25:12 +02:00
Abdallah Ammar	e0a11ad21d	alpha part: 1st and 2nd terms of OS	2023-09-01 09:34:54 +02:00
Abdallah Ammar	024d9019bb	F(3e) CS optim	2023-08-31 17:45:12 +02:00
Abdallah Ammar	5ca864b7b0	DGEMM for fock_3e_uhf_mo_cs: OK	2023-08-30 18:49:09 +02:00
Abdallah Ammar	8f6df34283	minor modif	2023-08-29 14:26:07 +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
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