96 Commits

Author	SHA1	Message	Date
Anthony Scemama	0242e9c376	Changed formats E to ES	2023-07-04 22:17:31 +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
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
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
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
Abdallah Ammar	c1aa154b45	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-06-02 20:19:31 +02:00
Abdallah Ammar	107cc3f2fb	fixed bug in TC-VAR	2023-06-02 20:19:25 +02:00
Abdallah Ammar	061b26767b	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf ... Conflicts: src/tc_bi_ortho/normal_ordered.irp.f	2023-05-27 22:35:56 +02:00
Abdallah Ammar	b8bfab1d7c	start working on NO	2023-05-27 22:34:40 +02:00
Abdallah Ammar	86b4845412	IO TC normal ordering added	2023-05-26 08:10:18 +02:00
eginer	fd051ae020	some cleaning in slow and no slow tc routines	2023-05-22 18:39:48 +02:00
eginer	daf8b1c3dc	renaming the routines in tc slater rules in _slow when they are naively built	2023-05-22 18:17:17 +02:00
eginer	1d5ff0df66	added the possibility to select 3idx, 4-idx and 5idx	2023-05-22 11:52:16 +02:00
AbdAmmar	15dcd3d18f	Merge pull request #285 from AbdAmmar/dev-stable-tc-scf ... Dev stable tc scf	2023-05-19 11:37:55 +02:00
eginer	5240c6e1cb	added comments in normal_ordered.irp.	2023-05-19 11:33:39 +02:00
Abdallah Ammar	8cefe6eb44	save tc coef	2023-05-13 12:18:36 +02:00
Abdallah Ammar	30649c50af	Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable ... Conflicts: scripts/qp_extract_cipsi_data.py	2023-05-12 19:51:04 +02:00
Anthony Scemama	01b70ffb17	Removed penalty method from TCSCF: problem with normal ordering	2023-05-11 22:45:18 +02:00