46 Commits

Author	SHA1	Message	Date
Anthony Scemama	145e18f394	Fixed openmp bug	2023-09-26 18:39:13 +02:00
Anthony Scemama	4cbe630ec5	Add many call provide in TC	2023-09-22 16:26:58 +02:00
AbdAmmar	4a335102a1	OPTIM E_3e for TCSCF	2023-09-18 12:03:29 +02:00
AbdAmmar	dbaee4c859	DGEMM for noL_1e	2023-09-17 16:41:20 +02:00
AbdAmmar	06871d4041	DGEMM for noL_2e	2023-09-16 14:31:52 +02:00
AbdAmmar	babf1c0da4	noL tested for Ne and O	2023-09-16 00:28:18 +02:00
AbdAmmar	677b58ae61	noL dredding	2023-09-12 21:00:56 +02:00
AbdAmmar	e288c40d8b	NO: L1 & L2 added and tested	2023-09-12 16:52:58 +02:00
AbdAmmar	8739c26509	OPTIMZATIONS IN 4-ind integ	2023-09-06 21:03:22 +02:00
AbdAmmar	b39daa53c4	added keywords for r1 grid	2023-07-02 21:49:25 +02:00
AbdAmmar	87b05b798b	clean in PROVIDERS	2023-07-02 15:29:21 +02:00
Abdallah Ammar	3940eaeb78	BI-AO --> BI-MO with DGEMM	2023-06-22 22:04:57 +02:00
Abdallah Ammar	5a5071f248	fixed bug in nucl_aos	2023-06-22 18:26:52 +02:00
AbdAmmar	fca309a5b2	Merge pull request #19 from QuantumPackage/dev-stable ... Dev stable	2023-06-20 20:16:16 +02:00
Anthony Scemama	09c2b420c9	Merge branch 'dev-stable-tc-scf' into dev-stable	2023-06-15 09:24:48 +02:00
Abdallah Ammar	ba65e67216	4-idx tensors seems to be correct	2023-06-09 22:05:55 +02:00
Abdallah Ammar	22e1dcd1c4	4-idx tensors: DGEMM with tmp(N3) added	2023-06-09 21:32:13 +02:00
Anthony Scemama	87f7ec0456	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-06-08 17:36:06 +02:00
Anthony Scemama	b03709020d	5idx arrays need O(N3) temp arrays	2023-06-04 16:45:38 +02:00
Abdallah Ammar	b984d7a1f4	minor modif	2023-06-04 15:27:07 +02:00
Emmanuel Giner	592a60b94b	Merge pull request #289 from QuantumPackage/dev-stable ... Improve 5idx	2023-06-04 13:12:47 +02:00
Abdallah Ammar	501b9d6487	minor modifs	2023-06-04 09:58:29 +02:00
Abdallah Ammar	a791a28523	working on memory footprint	2023-06-04 09:19:34 +02:00
Abdallah Ammar	072bea8041	Improve 4idx	2023-06-03 22:12:30 +02:00
AbdAmmar	9500fb03a9	Merge pull request #18 from QuantumPackage/dev-stable ... Improve 5idx	2023-06-02 20:50:44 +02:00
Anthony Scemama	4cc8dae420	Improve 5idx	2023-06-02 20:32:31 +02:00
AbdAmmar	bf1ee8f8fa	Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf	2023-06-02 20:28:12 +02:00
Abdallah Ammar	6d01eb42ca	print mem details	2023-06-02 20:16:39 +02:00
Anthony Scemama	896ac96e7e	Reduced memory in 5idx	2023-06-02 11:40:21 +02:00
Anthony Scemama	b2c005eccb	Finished optimizing 5idx	2023-06-02 11:08:30 +02:00
Anthony Scemama	00bd8e2fcc	Optimized cyclic 5idx	2023-06-02 10:55:51 +02:00
Anthony Scemama	c4612318ae	Optimized direct 5idx	2023-06-02 09:11:32 +02:00
Anthony Scemama	fb5300a8e5	Preparing for optimization of 5idx in TC	2023-06-02 08:51:04 +02:00
Anthony Scemama	b9c1833896	Optimized three_e_5_idx_exch12_bi_ort	2023-06-02 00:33:37 +02:00
Anthony Scemama	6971bf186c	Accelerated multiply_poly	2023-06-01 21:42:02 +02:00
Abdallah Ammar	5ab6a1d7fb	few modifs	2023-06-01 19:59:25 +02:00
Abdallah Ammar	402a6e8988	added jast_type 0	2023-05-07 12:44:59 +02:00
AbdAmmar	207e52d220	fixed bug in TC integrals	2023-04-26 08:52:06 +02:00
Abdallah Ammar	333d8a551c	v0 tc integ numericall with DGEMM	2023-04-21 20:50:00 +02:00
eginer	bcaca2bab1	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-03-29 15:48:11 +02:00
eginer	6d7d7ccfb4	set the threshold_cycle to 1e-10 by default	2023-03-29 15:47:59 +02:00
Anthony Scemama	7e617bee13	COLLAPSE	2023-03-28 13:24:28 +02:00
Abdallah Ammar	4a23b63a42	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-03-04 14:33:43 +01:00
Abdallah Ammar	6e7ca02ed1	bi_ort_ints: combined	2023-03-04 02:31:04 +01:00
eginer	b2e43b7995	minor changes in documentations of mo_bi_orth_bipole	2023-02-27 11:44:35 +01:00
eginer	2ec8b1f34c	added missing bi_ort_ints	2023-02-07 13:27:19 +01:00