43 Commits

Author	SHA1	Message	Date
eginer	31028f8979	fixed some weird dependencies in TC, introduced an AO cholesky 2e function	2024-07-16 17:44:48 +02:00
AbdAmmar	0c9245d1b3	Merge pull request #37 from QuantumPackage/dev-stable ... Dev stable	2024-06-26 08:27:56 +02:00
Anthony Scemama	09d9a814d2	Added stop in (T)	2024-05-27 11:38:57 +02:00
Abdallah Ammar	6e2f28b97f	COLLAPSE(4) -> COLLAPSE(3)	2024-05-11 10:27:03 +02:00
eginer	812e75982b	minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f	2024-05-10 17:23:51 +02:00
eginer	2af293fd29	minor modifs in BH jastrows	2024-05-08 17:38:54 +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
Anthony Scemama	b14325fef4	Introducing qmckl	2024-05-06 18:21:58 +02:00
Abdallah Ammar	bd8d45b99b	FIXED BUG IN OPTIM J_BH	2024-05-02 17:18:45 +02:00
Abdallah Ammar	c50018e8bd	TC SPRING CLEANING: BEGINNING	2024-05-01 20:25:01 +02:00
AbdAmmar	88e0b5fc74	Merge branch 'dev-stable' into dev-stable	2024-05-01 18:54:03 +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	83ed57312d	few modif in ao tc integ	2024-03-19 17:23:41 +01:00
Anthony Scemama	0a8d57abd9	Accelerated BH Jastrow	2024-03-15 18:19:00 +01:00
AbdAmmar	d405aea957	few mom opt	2024-03-11 10:21:59 +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	da2ee20723	added 1e-term to Mu_Nu	2024-02-04 19:56:23 +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	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
AbdAmmar	ef60141fbf	new keywords for Jastrow	2024-01-15 12:02:38 +01:00
AbdAmmar	bc1957c45a	print angles for tc-scf	2023-12-28 17:14:12 +01:00
AbdAmmar	a6c26a75e9	Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf	2023-12-23 09:26:29 +01:00
Anthony Scemama	bcdc172aec	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2023-11-10 14:34:25 +01:00
Anthony Scemama	b95c8142a5	Moved many modules in plugins/local for quicker installation	2023-11-07 10:27:34 +01:00