161 Commits

Author	SHA1	Message	Date
eginer	18fd70f1b8	added get_d1_transp.irp.f	2024-05-07 20:18:24 +02:00
eginer	b7787f5e6d	trying to speed up the PT2 in TC by transposing the array of tc integrals	2024-05-07 19:43:05 +02:00
eginer	17ae4d8fe2	added tc_progs	2024-05-07 18:27:09 +02:00
AbdAmmar	a2f03ffe94	Merge branch 'dev-stable' into dev-stable	2024-05-07 01:59:26 +02:00
Abdallah Ammar	2a8b9e544b	working on aos debug	2024-05-07 01:56:14 +02:00
eginer	366afb2933	compiling after some cleaning	2024-05-06 18:58:12 +02:00
eginer	b749796d93	still not compiling	2024-05-06 18:33:29 +02:00
eginer	109a956f0d	does not compile but working on it	2024-05-06 18:30:05 +02:00
Anthony Scemama	b14325fef4	Introducing qmckl	2024-05-06 18:21:58 +02:00
Anthony Scemama	a1eb62f66d	Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable	2024-05-06 17:32:37 +02:00
Abdallah Ammar	bd8d45b99b	FIXED BUG IN OPTIM J_BH	2024-05-02 17:18:45 +02:00
Anthony Scemama	944c41b101	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-05-02 16:22:43 +02:00
Anthony Scemama	425e7e4ee0	Changed symetric_fock_tc into symmetric_fock_tc	2024-05-02 16:22:01 +02:00
Abdallah Ammar	23acd603d0	removed diag_three_elem_hf	2024-05-01 23:17:36 +02:00
Abdallah Ammar	fd7a3c08ac	fixed conf	2024-05-01 23:14:39 +02:00
Abdallah Ammar	d43d960b1a	TC-SCF CLEANED	2024-05-01 23:10:18 +02:00
Abdallah Ammar	da8eac81e0	TC-SCF CLEANED	2024-05-01 21:52:00 +02:00
Abdallah Ammar	c50018e8bd	TC SPRING CLEANING: BEGINNING	2024-05-01 20:25:01 +02:00
eginer	0465a0f439	added local/normal_order_old/NEED	2024-05-01 19:03:21 +02:00
eginer	c150f2a2a2	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-05-01 19:00:15 +02:00
eginer	40ea886cf1	added NEED in local/slater_tc	2024-05-01 19:00:02 +02:00
AbdAmmar	88e0b5fc74	Merge branch 'dev-stable' into dev-stable	2024-05-01 18:54:03 +02:00
eginer	5c69a7c005	removed stupid stuffs in spher_harm	2024-04-26 10:57:57 +02:00
eginer	c3483df9a1	Added properly the routines for the test of the Spherical Harmonics	2024-04-25 20:24:18 +02:00
eginer	f35bc23036	Begining to make some cleaning in TC	2024-04-25 19:48:17 +02:00
eginer	e9dccd2364	added spherical harmonics	2024-04-25 19:46:26 +02:00
AbdAmmar	1a36d974b0	saving lcpq-ampere	2024-04-07 00:43:44 +02:00
AbdAmmar	002aff90f5	working on mem reduction	2024-04-07 00:43:44 +02:00
AbdAmmar	f8bff47122	added loops	2024-04-07 00:43:44 +02:00
AbdAmmar	d872d60e70	saving olympe2 modif	2024-04-07 00:29:40 +02:00
eginer	9abc0c996a	mv tuto_plugins in local	2024-03-25 17:00:14 +01:00
eginer	64523de3ae	minor modifs in cipsi_tc_bi_ortho/selection.irp.f	2024-03-22 18:33:17 +01:00
Anthony Scemama	f3a3c3ee63	Merge branch 'master' into dev-stable	2024-03-20 15:03:37 +01:00
AbdAmmar	83ed57312d	few modif in ao tc integ	2024-03-19 17:23:41 +01:00
Kevin Gasperich	65d7ca1aa2	Merge branch 'master' into ormas-clean	2024-03-19 11:08:38 -05:00
Anthony Scemama	fdd6392d57	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2024-03-15 18:19:08 +01:00
Anthony Scemama	0a8d57abd9	Accelerated BH Jastrow	2024-03-15 18:19:00 +01:00
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	9c8073ac93	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-13 11:20:15 +01:00
eginer	88cf5d23f1	changed print_tc_wf	2024-03-13 11:20:03 +01:00
AbdAmmar	1dbde56439	O(N4) -> O(N3) transformations	2024-03-13 07:04:54 +01:00
eginer	d324dc88f2	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-12 18:23:46 +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
AbdAmmar	c3c7c69853	Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable	2024-03-11 10:22:07 +01:00
AbdAmmar	d405aea957	few mom opt	2024-03-11 10:21:59 +01:00
eginer	8031839761	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-03-08 17:27:21 +01:00
eginer	3f861a41b5	added the thresh_de_tc_angles keyword in minimize tc angles	2024-03-08 17:27:18 +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
Emmanuel Giner LCT	d35131967c	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2024-01-25 14:43:29 +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
AbdAmmar	ea67ba8632	Update README.md	2024-01-16 00:08:46 +01:00
AbdAmmar	da7edff3b7	added README for Jastrow	2024-01-16 00:02:25 +01:00
AbdAmmar	c3c65927ca	added charge-harmonizer one-body Jastrow	2024-01-15 23:35:26 +01:00
AbdAmmar	fbcd70db2c	hamiltonian -> jastrow	2024-01-15 19:02:05 +01:00
AbdAmmar	b4ba0eda6f	new keywords for Jastrow	2024-01-15 12:05:26 +01:00