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Author	SHA1	Message	Date
AbdAmmar	891248a0df	Merge pull request #10 from QuantumPackage/dev-stable-tc-scf ... canged h_p to h	2023-04-15 01:07:43 +02:00
AbdAmmar	fb99d995e1	Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf	2023-04-15 01:07:29 +02:00
Abdallah Ammar	e4664975e1	fixed bug in tc_bi_ortho	2023-04-15 00:59:22 +02:00
eginer	3d1c307008	canged h_p to h	2023-04-14 10:56:07 +02:00
Abdallah Ammar	ef34717378	removed s2 penality	2023-04-14 02:12:53 +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
eginer	79a7782681	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-04-12 22:44:28 +02:00
eginer	e3aadcf06c	last update on davidson S2	2023-04-12 22:44:14 +02:00
AbdAmmar	ecfcc42320	Merge pull request #8 from QuantumPackage/dev-stable-tc-scf ... Dev stable tc scf	2023-04-12 21:36:10 +02:00
Emmanuel Giner	3f91ed0bc7	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-04-12 18:50:37 +02:00
eginer	378079e560	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf	2023-04-12 18:44:00 +02:00
eginer	5cfff229a1	fixed bug in S2 for TC davidson	2023-04-12 18:43:44 +02:00
eginer	6be57e3c01	fixed bug in S2 for TC davidson	2023-04-12 17:10:06 +02:00
eginer	accf8c28f6	added h_p in davidson diagonalization hS2	2023-04-11 11:24:04 +02:00
AbdAmmar	1d4df02362	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf ... Conflicts: src/tc_bi_ortho/tc_bi_ortho.irp.f src/tc_bi_ortho/tc_h_eigvectors.irp.f	2023-04-10 20:49:12 +02:00
AbdAmmar	16955745f4	fixed conflict after TC S^2 merge	2023-04-10 20:41:16 +02:00
eginer	367abb3d70	S2 OK in TC	2023-04-10 19:37:54 +02:00
eginer	fbe8c4b60f	working on S2 for TC: davidson with S2 penalty seems to work	2023-04-10 17:53:09 +02:00
eginer	042159a134	added h_p in davidson diagonalization hS2	2023-04-10 16:50:55 +02:00
AbdAmmar	d67861342a	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-04-10 16:17:45 +02:00
AbdAmmar	709741668e	bug fixed in print tc integrals	2023-04-10 16:17:40 +02:00
eginer	f4bcf66b9b	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-04-10 16:13:04 +02:00
eginer	04715abc64	beginning to work on s2 for TC	2023-04-10 16:12:32 +02:00
Abdallah Ammar	2e8ced0eef	overlap with dgemm	2023-04-10 16:11:52 +02:00
Anthony Scemama	dee12a7907	Fix call abort	2023-04-07 08:03:31 +02:00
AbdAmmar	5aed62450e	print tc energy: OK	2023-04-05 15:59:38 +02:00
AbdAmmar	ad893e4df4	TC-orthog problem: ok	2023-04-03 14:55:02 +02:00
eginer	450a80e307	fixed stupid problem in pt_charges	2023-04-03 14:32:25 +02:00
AbdAmmar	8e031bfb46	tc provide problem solved	2023-04-01 22:06:32 +02:00
eginer	504d46f693	added print_mos	2023-04-01 18:41:47 +02:00
AbdAmmar	6dbacb71b0	Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf	2023-04-01 13:28:09 +02:00
AbdAmmar	26da365110	Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf	2023-04-01 13:26:54 +02:00
AbdAmmar	0b431b5192	added NEED for dav	2023-04-01 13:24:48 +02:00
AbdAmmar	5f174ef833	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-03-31 10:32:13 +02:00
AbdAmmar	e076975f90	few modif in save tc-wf for qmcchem	2023-03-31 10:32:02 +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	65598f02d3	Merge branch 'dev-stable' into dev-stable-tc-scf	2023-03-28 14:36:34 +02:00
Anthony Scemama	7e617bee13	COLLAPSE	2023-03-28 13:24:28 +02:00
Anthony Scemama	405614c400	Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf	2023-03-28 13:18:22 +02:00
eginer	a38255cec9	added Hn.py	2023-03-28 12:43:15 +02:00
Abdallah Ammar	db7384c18e	few modif for excisted states	2023-03-28 12:02:28 +02:00
eginer	436b881580	added thresh_cycle	2023-03-28 11:21:19 +02:00
Anthony Scemama	a2f229370b	Added replace_wf in h_apply	2023-03-23 15:13:30 +01:00
eginer	7aee93997a	added Hn.py	2023-03-23 13:08:09 +01:00
eginer	2ef2e8044d	added sort_wf.irp.f	2023-03-23 11:24:26 +01:00
eginer	ba447be2e8	added sort_wf	2023-03-23 11:12:02 +01:00
Anthony Scemama	c19f486670	Added qp_extract_cipsi_data.py	2023-03-21 17:31:53 +01:00