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Author	SHA1	Message	Date
AbdAmmar	a91de1ff03	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-09-12 21:01:42 +02:00
AbdAmmar	677b58ae61	noL dredding	2023-09-12 21:00:56 +02:00
AbdAmmar	19b9976d13	noL dredding	2023-09-12 20:43:54 +02:00
AbdAmmar	e288c40d8b	NO: L1 & L2 added and tested	2023-09-12 16:52:58 +02:00
AbdAmmar	a88730f10f	NO-L0 V0	2023-09-12 11:57:38 +02:00
AbdAmmar	3270602419	REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE	2023-09-07 21:13:57 +02:00
AbdAmmar	8739c26509	OPTIMZATIONS IN 4-ind integ	2023-09-06 21:03:22 +02:00
AbdAmmar	7076fcd202	normal order V2 FROZEN CORE	2023-09-06 19:52:53 +02:00
AbdAmmar	1f56b5d0f4	num integ grad & grad squared	2023-09-05 11:52:08 +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	53041958a6	opt in v_ij_u_cst_mu_j1b_an: tested	2023-08-29 19:21:54 +02:00
Abdallah Ammar	8f6df34283	minor modif	2023-08-29 14:26:07 +02:00
AbdAmmar	676d376c8b	Merge pull request #20 from QuantumPackage/dev-stable ... Dev stable	2023-07-03 01:53:30 +02:00
AbdAmmar	923b0703bb	Merge pull request #303 from AbdAmmar/dev-stable-tc-scf ... Dev stable tc scf	2023-07-03 01:49:00 +02:00
AbdAmmar	f6d8f326c7	cycle tc-integ when beta=0	2023-07-03 00:47:55 +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
AbdAmmar	727c70c0fa	\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)	2023-07-02 00:19:17 +02:00
Anthony Scemama	e83a1f962e	Cholesky flag in CCSD	2023-06-29 18:52:31 +02:00
Emmanuel Giner LCT	5737784095	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-06-29 18:32:05 +02:00
Emmanuel Giner LCT	d4b0312414	removed UGLY NON ASCII CHARACTERS	2023-06-29 18:31:48 +02:00
AbdAmmar	bd8218a876	DUMP for TCHint added	2023-06-28 18:57:41 +02:00
Anthony Scemama	ce82fc8252	Update EZFIO	2023-06-28 13:50:21 +02:00
Anthony Scemama	e7e0ce904e	Merge pull request #300 from Ydrnan/dev-fix ... fix typo	2023-06-27 00:40:42 +02:00
ydamour	b2393ba88d	fix typo	2023-06-26 15:59:30 +02:00
AbdAmmar	6f0faaccdb	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-24 18:55:45 +02:00
Abdallah Ammar	b88437b6b3	minor modif	2023-06-24 18:54:32 +02:00
AbdAmmar	49066b2125	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-22 22:07:26 +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	45f7d69e70	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-21 10:44:45 +02:00
AbdAmmar	466741259e	minor modif in non-sym Dav	2023-06-21 10:44:37 +02:00
AbdAmmar	fca309a5b2	Merge pull request #19 from QuantumPackage/dev-stable ... Dev stable	2023-06-20 20:16:16 +02:00
Abdallah Ammar	8c2f6c9485	minor modif	2023-06-19 23:57:39 +02:00
Abdallah Ammar	2ef05d01c9	j1b_type 4/104 modif	2023-06-19 23:39:53 +02:00
Anthony Scemama	ab7da07ec4	Merge pull request #298 from Ydrnan/dev-fix ... fix binary search (T)	2023-06-15 15:15:15 +02:00
ydamour	88f168724e	fix binary search (T)	2023-06-15 14:46:17 +02:00
Anthony Scemama	57955fc6bd	Merge branch 'master' into dev-stable	2023-06-15 13:31:25 +02:00
Anthony Scemama	09c2b420c9	Merge branch 'dev-stable-tc-scf' into dev-stable	2023-06-15 09:24:48 +02:00
Anthony Scemama	8c11909d23	Merge pull request #296 from Ydrnan/dev-fix ... fix bug in get_excitation_general	2023-06-13 15:53:34 +02:00
ydamour	a56644a808	remove old stuffs	2023-06-13 14:24:39 +02:00
ydamour	2f246780eb	fix bug in get_excitation_general	2023-06-13 14:05:13 +02:00
Anthony Scemama	56b80288eb	Merge pull request #294 from QuantumPackage/io_ccsd ... Improved I/O in CCSD	2023-06-12 14:57:03 +02:00