81 Commits

Author	SHA1	Message	Date
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
eginer	c3d257c7ac	added routines to rotate orbitals without touching core orbitals	2023-06-22 11:58:32 +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	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
eginer	2c1812e5ca	fixed extrpolation energy in fci_tc_bi	2023-05-11 10:42:12 +02:00
Abdallah Ammar	cde3ea6fc1	fixed conf	2023-05-06 20:42:39 +02:00
AbdAmmar	17566b8403	Merge pull request #13 from QuantumPackage/dev-stable-tc-scf ... Dev stable tc scf	2023-05-06 20:29:11 +02:00
AbdAmmar	868d5a162b	jast 201 added	2023-05-06 18:25:06 +02:00
AbdAmmar	f4aec2957d	norm modif in print_tc_wf	2023-05-02 21:47:29 +02:00
eginer	24ec7f4847	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-05-02 10:48:09 +02:00
eginer	989affabb8	added some testing PT2 TC programs	2023-05-02 10:47:56 +02:00
eginer	0405a71572	added pt2_tc and pt2_tc_cisd	2023-05-01 14:00:04 +02:00
Abdallah Ammar	e25436de8d	minor modif	2023-05-01 09:15:58 +02:00
Anthony Scemama	918839fbf6	Added JSON in FCI_TC	2023-04-24 01:22:24 +02:00
Abdallah Ammar	16a17f021a	fixed inout problem	2023-04-16 19:47:00 +02:00
Abdallah Ammar	e4664975e1	fixed bug in tc_bi_ortho	2023-04-15 00:59:22 +02:00
Abdallah Ammar	948f839952	print correctly after diag	2023-04-13 13:22:04 +02:00
Abdallah Ammar	b1df3d6d03	save l/r coef after diag	2023-04-13 13:03:10 +02:00
AbdAmmar	31178523fc	Merge pull request #9 from QuantumPackage/dev-stable-tc-scf ... Dev stable tc scf	2023-04-12 23:13:21 +02:00