109 Commits

Author	SHA1	Message	Date
eginer	b2fa6b0b9c	inactive --> active gradient are OK for real !	2023-08-21 17:28:56 +02:00
eginer	0ffaf820a2	tc two rdm works for O CISD in biorthonormal basis	2023-08-16 18:10:00 +02:00
eginer	5dc4fb2928	naive two rdm in tc works for He in cisd and bi ortho orbitals	2023-08-16 14:06:29 +02:00
eginer	ee2c470054	clarified the TC-CASSCF gradients	2023-08-10 15:58:31 +02:00
eginer	9eba86fea0	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-08-07 17:41:40 +02:00
eginer	c6b50d5f50	found a bug in left-right coefficients in perturbation	2023-08-07 16:39:53 +02:00
eginer	b3b080929b	fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok	2023-07-11 01:56:28 +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	923b0703bb	Merge pull request #303 from AbdAmmar/dev-stable-tc-scf ... Dev stable tc scf	2023-07-03 01:49:00 +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
eginer	4e1191c536	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-06-29 18:32:27 +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
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
eginer	c3d257c7ac	added routines to rotate orbitals without touching core orbitals	2023-06-22 11:58:32 +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
eginer	55fed4b487	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-06-18 20:29:21 +02:00
eginer	71f6163c40	added some comments for normal ordering old	2023-06-18 20:28:48 +02:00
Anthony Scemama	09c2b420c9	Merge branch 'dev-stable-tc-scf' into dev-stable	2023-06-15 09:24:48 +02:00
Abdallah Ammar	373c463033	Normal Ordering: Enhanced //	2023-06-10 18:09:20 +02:00
Abdallah Ammar	93adc8d6c1	no aaa //	2023-06-10 11:57:28 +02:00
Abdallah Ammar	92a72a0968	no aab //	2023-06-10 11:38:41 +02:00
Abdallah Ammar	d9921922fc	NO aba // ok	2023-06-10 11:24:06 +02:00
Abdallah Ammar	6e31ca280d	// in Norm_Ord	2023-06-10 10:42:32 +02:00
Abdallah Ammar	374a88bc62	normal ordering with DGEMM: OK	2023-06-08 15:51:52 +02:00
Abdallah Ammar	aafca191f1	normal ordering: aaa-DGEMM OK	2023-06-05 20:59:34 +02:00
Abdallah Ammar	b0da0ac04d	normal ordering: aab-DGEMM OK	2023-06-05 16:08:46 +02:00
Abdallah Ammar	3a5dd05d7e	NO: working on AAB contractions	2023-06-05 15:13:18 +02:00
Abdallah Ammar	4712836349	normal ordering: aba-DGEMM OK	2023-06-05 11:17:08 +02:00
Abdallah Ammar	b48e6b269d	start optim normal ordering	2023-06-05 01:33:55 +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
Abdallah Ammar	381c98c3ca	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-02 20:55:54 +02:00
Abdallah Ammar	cab3b12b9b	minor modif in names	2023-06-02 20:55:51 +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
Abdallah Ammar	6a7c33aa39	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf ... Conflicts: src/tc_bi_ortho/tc_utils.irp.f	2023-06-02 20:31:34 +02:00
AbdAmmar	bf1ee8f8fa	Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf	2023-06-02 20:28:12 +02:00