112 Commits

Author	SHA1	Message	Date
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
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
eginer	5cfff229a1	fixed bug in S2 for TC davidson	2023-04-12 18:43:44 +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	04715abc64	beginning to work on s2 for TC	2023-04-10 16:12:32 +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
AbdAmmar	8e031bfb46	tc provide problem solved	2023-04-01 22:06:32 +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
Abdallah Ammar	db7384c18e	few modif for excisted states	2023-03-28 12:02:28 +02:00
AbdAmmar	6370d7fce5	Merge pull request #5 from QuantumPackage/dev-stable-tc-scf ... Dev stable tc scf	2023-03-16 17:19:49 +01:00
eginer	db0c198788	merged with debug-fci-tc	2023-03-16 14:08:57 +01:00
eginer	22fb8c17e2	fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho	2023-03-16 14:00:21 +01:00
AbdAmmar	002371f29c	save left_part for qmcchem correctly	2023-03-16 09:01:34 +01:00
eginer	d1068047e8	trying to debug some psi_det_generators stuffs in fci_tc_bi	2023-03-15 14:33:10 +01:00
eginer	4e35f9dbf6	does not work	2023-03-15 11:55:03 +01:00
Abdallah Ammar	e2162d282d	non_sym dress: comb	2023-03-15 10:23:48 +01:00
eginer	a284f6f9d8	removed STUPID DAMN BUG in ordering of psi_selectors for TC	2023-03-14 23:49:38 +01:00
eginer	274e903d3c	added spin density	2023-02-24 21:38:09 +01:00
eginer	4f071a59fb	added tc_spin_density	2023-02-24 21:25:36 +01:00
eginer	656709b7c1	added tc spin density	2023-02-23 16:12:00 +01:00
eginer	342a337b46	added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f	2023-02-19 10:51:07 +01:00
eginer	69f014bc9c	added nuclear repulsion in the diagonal TC matrix element bi_ortho	2023-02-14 23:45:15 +01:00
eginer	dd4ea54c6c	added test in fci_tc_bi_ortho ... changed names in ezfio functions in ortho_three_e_ints changed names in ezfio functions in ortho_three_e_ints	2023-02-08 15:36:36 +01:00
eginer	26bdbf7193	modified cipsi_tc_bi_ortho/selection.irp.f	2023-02-08 10:55:03 +01:00
eginer	80b66dee79	added	2023-02-07 17:24:09 +01:00
eginer	5bd19df0bc	added tc_bi_ortho	2023-02-07 17:07:49 +01:00