85 Commits

Author	SHA1	Message	Date
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