1442 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
eginer	af2ba9fa38	added cipsi_tc_bi_ortho	2022-10-24 11:14:19 +02:00
eginer	8a5026af68	added davidson_keywords	2022-10-23 20:51:33 +02:00
eginer	c619b30fe5	added cosgtos_ao_int	2022-10-23 20:50:14 +02:00
eginer	97c6afda39	changed the davidson non sym keyword	2022-10-22 23:00:06 +02:00
eginer	7d05268ec8	it woooorks	2022-10-22 20:47:55 +02:00
eginer	b01b7d4d55	minor assert fixed	2022-10-22 19:51:56 +02:00
eginer	aa55f7de28	it compiles !	2022-10-22 19:09:22 +02:00
eginer	fdc5b7a467	merging	2022-10-22 18:08:56 +02:00
Emmanuel Giner	d3ccc404c4	Merge pull request #215 from AbdAmmar/master ... Merging with Abdallah for new jastrow	2022-10-22 16:29:54 +02:00
eginer	d32b170fd3	documentation	2022-10-22 16:21:37 +02:00
AbdAmmar	fccf2fe438	new jast added in QP	2022-10-21 23:27:51 +02:00
AbdAmmar	813f2c3601	Hij in bimo added	2022-10-20 15:48:34 +02:00
AbdAmmar	ad01d2b2e4	v0 of new Jast added	2022-10-20 12:00:06 +02:00
AbdAmmar	b13a315cc1	integrals over r2 tested	2022-10-17 17:51:46 +02:00
AbdAmmar	dbbae1f990	list2, list3, j1b, grad_j1, lapl_j1b ok	2022-10-17 10:55:53 +02:00
AbdAmmar	4f0a0f68fc	u grad u with j1b added	2022-10-13 22:02:22 +02:00
AbdAmmar	fce9db0fce	u^2 j1b^2 added	2022-10-13 20:48:26 +02:00
AbdAmmar	b913277daa	1st term of grad2 added	2022-10-13 19:22:12 +02:00
AbdAmmar	7a4f732e15	1st version of grad + lapl of Jmu_modif	2022-10-12 11:24:09 +02:00
AbdAmmar	6513358da3	merged with dev-tc	2022-10-11 11:03:10 +02:00
AbdAmmar	2989703835	Merge pull request #1 from QuantumPackage/dev-tc ... Dev tc	2022-10-11 10:05:45 +02:00
eginer	996c09d220	beginning to work on new jastrow	2022-10-10 18:20:33 +02:00
eginer	70516c8c05	added fci_tc_bi	2022-10-05 17:59:23 +02:00
eginer	ad0203c959	added tc_keywords and three_body_ints	2022-10-05 17:29:26 +02:00
eginer	57e592870c	added tc_bi_ortho	2022-10-05 17:01:27 +02:00
eginer	8c51af6c5a	added tc_scf	2022-10-05 16:04:49 +02:00
eginer	bdce53d8b1	added many files and did a lot of documentation for bi-ortho scf	2022-10-05 00:05:22 +02:00
eginer	b3f425f57e	Merge branch 'cleaning_dft' into dev-tc	2022-10-03 14:31:30 +02:00
eginer	d09e3e7308	minor modifs to merge	2022-09-30 16:22:18 +02:00
eginer	7c1c761ea8	Merge branch 'AbdAmmar-dev' into cleaning_dft	2022-09-30 15:27:55 +02:00
eginer	49acd2e2bf	merged with Abdallah	2022-09-30 15:27:43 +02:00
Anthony Scemama	447807623f	Merge pull request #210 from QuantumPackage/cleaning_dft ... Cleaning dft	2022-09-29 14:35:21 +02:00
Anthony Scemama	2a99a0709a	Merge pull request #209 from QuantumPackage/dev ... Dev	2022-09-29 14:35:01 +02:00
Abdallah Ammar	445ad0221f	Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev	2022-09-29 11:35:15 +02:00
Abdallah Ammar	7597fe9f5b	prep tu git pull from olympe 2	2022-09-29 11:34:40 +02:00
AbdAmmar	09116900af	lr ok	2022-09-29 11:31:35 +02:00
Anthony Scemama	34f996064e	Doc in qp_set_frozen_core	2022-09-26 18:42:06 +02:00
eginer	d08bb098c4	set to 1.e-12 the threshold_nonsym_davidson by default	2022-09-26 11:43:22 +02:00
eginer	8788e46049	added test in dav_non_hermit dav	2022-09-26 11:41:55 +02:00
Anthony Scemama	14211f5c53	Merge branch 'master' into dev	2022-09-15 18:12:42 +02:00
Anthony Scemama	71693637b6	Fix normalization in qp_edit	2022-09-15 18:12:27 +02:00
Anthony Scemama	1727f547f7	Fix normalization in qp_edit	2022-09-15 18:12:06 +02:00
Anthony Scemama	d4dc02363e	Introducing slowly shells in basis	2022-09-14 18:25:11 +02:00
eginer	78e7c0543a	added new davidson threshold	2022-09-12 21:19:32 +02:00
AbdAmmar	e1739ecd35	dressing excited states: ok	2022-09-09 10:22:59 +02:00
AbdAmmar	40cb9e6f35	NEED dav ok	2022-09-07 15:54:47 +02:00
AbdAmmar	4665357587	dav_general NEED ok	2022-09-07 15:38:07 +02:00
AbdAmmar	5ee1c1cb43	dav_general NEED ok	2022-09-07 15:37:39 +02:00
AbdAmmar	089b9eb18a	dressing multi states	2022-09-07 15:03:13 +02:00
Anthony Scemama	da9b7fb8ca	Merge branch 'master' into dev	2022-08-29 15:46:07 +02:00