66 Commits

Author	SHA1	Message	Date
eginer	a8de10987f	added script_tc_jmu_h2o_gd_exc.sh	2024-03-15 17:10:22 +01:00
eginer	cb8c823a2c	added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi	2024-03-15 16:27:02 +01:00
eginer	cfdaf722df	added the keyword to minimize tc angles at the end of TC SCF	2024-03-15 15:40:18 +01:00
eginer	88cf5d23f1	changed print_tc_wf	2024-03-13 11:20:03 +01:00
eginer	a56488e3a8	fci_tc_bi_ortho works for multi state ninja	2024-03-12 18:23:09 +01:00
eginer	fdc418d72a	fixed print in TC	2024-03-12 17:45:50 +01:00
eginer	28912ce5ca	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:38:38 +01:00
Anthony Scemama	0618372b29	Commented out select_singles in TC	2024-03-12 17:38:30 +01:00
eginer	fee83210a7	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 17:29:44 +01:00
Anthony Scemama	f816773102	Refactor CIPSI / TC-CIPSI	2024-03-12 17:27:43 +01:00
eginer	a42c79ca34	The test works for fci_tc_bi but not for tc_bi_ortho	2024-03-12 17:09:58 +01:00
eginer	1769efddca	fixed the qp_test of tc_scf	2024-03-12 16:52:53 +01:00
Anthony Scemama	9a15fecd6a	Merging CIPSI and TC-CIPSI	2024-03-12 16:42:08 +01:00
Anthony Scemama	0ef067337d	Introducing cipsi_utils for CIPSI and TC-CIPSI	2024-03-12 16:37:52 +01:00
eginer	6e35f8f8f8	fixed n_states > 1 for TC	2024-03-12 15:30:52 +01:00
eginer	9175fb21c9	modifs in json and diagonalize_ci for fci tc bi	2024-03-12 14:05:38 +01:00
eginer	2ea789bee9	removed STUPID stop in save_tc_natorb	2024-03-08 17:25:48 +01:00
eginer	ee4074b3a9	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-05 17:45:16 +01:00
Emmanuel Giner	df2d43d51c	Merge pull request #321 from AbdAmmar/dev-stable ... Dev stable	2024-03-05 17:45:06 +01:00
eginer	72daa98fa3	introduced TODO comments in TC	2024-03-05 17:24:29 +01:00
Abdallah Ammar	b0fdf35983	PROVIDING bug	2024-03-01 13:37:46 +01:00
eginer	099645e3fb	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-02-29 18:44:51 +01:00
eginer	36bae4971d	added some j for plotting	2024-02-29 18:44:40 +01:00
AbdAmmar	5226bb2ef4	Merge pull request #34 from QuantumPackage/dev-stable ... Dev stable	2024-02-28 15:48:06 +01:00
Anthony Scemama	e9463ae681	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2024-02-28 15:46:48 +01:00
Anthony Scemama	30096e07ea	Merging TC with cipsi	2024-02-28 15:02:39 +01:00
AbdAmmar	8e2d2120b0	Merge pull request #33 from QuantumPackage/dev-stable ... Dev stable	2024-02-27 19:02:41 +01:00
eginer	b9932c0e77	added swaping between Left/Right MOs when large angles	2024-02-26 15:33:36 +01:00
AbdAmmar	7fc4c81485	few modif	2024-02-23 23:51:03 +01:00
AbdAmmar	fcde51ea00	small modif	2024-02-22 08:15:01 +01:00
AbdAmmar	6fa207a9fb	Boys & Handy Jastrow: OK	2024-02-16 16:45:54 +01:00
Abdallah Ammar	9dc8c0653d	added Boys & Handy's Jastrow	2024-02-15 20:37:56 +01:00
AbdAmmar	42fd8ec68b	Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable	2024-02-04 19:57:03 +01:00
AbdAmmar	da2ee20723	added 1e-term to Mu_Nu	2024-02-04 19:56:23 +01:00
AbdAmmar	824336d939	Update README.md	2024-02-04 13:30:55 +01:00
AbdAmmar	acd26fdeb0	doc for Mu_Nu	2024-02-04 13:29:10 +01:00
AbdAmmar	c9caec5f7e	added Mu_Nu Jastrow	2024-02-04 13:22:26 +01:00
AbdAmmar	9e1b2f35d3	added Charge_Harmonizer for numerical integrals	2024-02-01 08:57:07 +01:00
AbdAmmar	cc334b34b7	opt in 1e-Jast & fixed bug in pseudo_inv	2024-01-26 19:50:18 +01:00
AbdAmmar	3cab869c2d	optim in 1e-Jastrow	2024-01-25 22:12:26 +01:00
AbdAmmar	9b2ba694d9	Improved AosxAos representations of 1e-Jastrow	2024-01-24 19:25:17 +01:00
AbdAmmar	bb8dd171b8	Charge_Harmonizer_AO: OK	2024-01-23 13:25:16 +01:00
AbdAmmar	ba73d91fd3	AOs deb	2024-01-18 12:10:49 +01:00
AbdAmmar	8534b5c104	fixed bug for env_type = None	2024-01-17 19:23:24 +01:00
Abdallah Ammar	35a773ef7e	j1e + j2e added properly	2024-01-17 11:10:28 +01:00
AbdAmmar	bab59335f3	debuging 1e-Jastrow	2024-01-17 06:11:06 +01:00
AbdAmmar	3dd43d5bba	fit of j1e in AO basis looks very different	2024-01-17 01:59:15 +01:00
AbdAmmar	430606a617	added fit 1e-Jastrow on AOs	2024-01-16 23:10:44 +01:00
AbdAmmar	7bcc963a32	homogenisation avec qmch=chem	2024-01-16 19:07:20 +01:00
AbdAmmar	2f40ff5776	Update README.md	2024-01-16 01:13:44 +01:00