1699 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
eginer	c0f60753c2	moved the point charges definition in nuclei and added the interaction between the charges and nuclei	2023-01-26 11:29:36 +01:00
eginer	af60a02919	it works with same left and right coefficients for 2 dets in WF	2023-01-24 13:49:04 +01:00
eginer	1e1db71df6	merge	2023-01-22 17:01:43 +01:00
eginer	20da577c4f	added new timing test	2023-01-22 17:00:55 +01:00
eginer	d07bbacd8c	minor modifs in test_tc_bi_ortho.irp.f	2023-01-21 12:21:31 +01:00
eginer	d0fecfa845	parallelized the two electron terms for opt doubles tc	2023-01-20 18:14:29 +01:00
eginer	a5ded6cd59	added providers for the totally symmetrized integrals	2023-01-20 17:30:08 +01:00
eginer	9eba8d692d	optimized all matrix elements with three body terms	2023-01-20 16:33:37 +01:00
eginer	ac2ebda9ce	beginning to work on double exc with optimization	2023-01-20 15:49:39 +01:00
eginer	f1137bc883	beginning to optimize the double excitations for TC	2023-01-20 14:57:21 +01:00
eginer	721e0963b9	working on TC Slater matrix elements	2023-01-20 11:31:28 +01:00
eginer	7a144bc1a2	renamed a file	2023-01-20 11:20:26 +01:00
eginer	0011aa2bc2	TC single excitations H matrix elements work with Fock matrix	2023-01-20 11:19:38 +01:00
eginer	f0178d09a2	diagonal matrix elements work with 3-e a la fock	2023-01-19 22:34:11 +01:00
eginer	4ee0802150	two body part up to single excitations work with fock	2023-01-19 19:29:26 +01:00
eginer	1651242fba	beginning to optimize the single excitations on tc	2023-01-19 18:45:43 +01:00
eginer	2e45413f44	added optimization for Slater_tc in two-e elements	2023-01-19 17:59:10 +01:00
eginer	ec05b8c329	added the keyword for point charges in ao_one_e_ints	2023-01-18 11:40:14 +01:00
eginer	8ea1b5c023	added the point charges	2023-01-18 11:36:15 +01:00
eginer	7eb14fc0f8	added point charges with the python script to write the point charges	2023-01-18 11:20:39 +01:00
eginer	6d7c7ab335	Merge branch 'AbdAmmar-dev' into dev	2023-01-17 17:15:25 +01:00
eginer	f0c6c54072	merging with dev	2023-01-17 17:15:17 +01:00
eginer	7dc17fd2d3	trying to have coherent thresholds in cycle for TC ints	2023-01-17 16:33:40 +01:00
Abdallah Ammar	92a4e33f8a	clean fork with + TC stuffs	2023-01-16 23:36:05 +01:00
Anthony Scemama	7ba01f37b4	Merge pull request #228 from Ydrnan/qp2_add ... fix csf	2023-01-10 12:24:51 +01:00
Anthony Scemama	a3dd019144	Fixed problem of buffer size in MO transformation	2023-01-09 12:25:03 +01:00
Anthony Scemama	5911d134ef	Cleaning	2023-01-09 12:07:41 +01:00
Anthony Scemama	b4f233ae85	Fixed qp_convert	2023-01-09 11:00:07 +01:00
Anthony Scemama	1a12e7f308	Fixed AO normalization problem	2023-01-09 10:51:12 +01:00
ydamour	547e6e8823	fix csf	2023-01-02 09:28:42 +01:00
Anthony Scemama	4c69fa2010	Fix csf	2022-12-31 12:50:08 +01:00
Anthony Scemama	9ae324001e	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-23 18:31:55 +01:00
Anthony Scemama	aab67a1517	Fix warning in CSF:	2022-12-23 18:31:45 +01:00
Anthony Scemama	e7428c50b8	Fixed Davidson	2022-12-23 18:31:27 +01:00
Emmanuel Giner	fe1daab218	Merge pull request #2 from AbdAmmar/good-dev-tc ... Good dev tc	2022-12-22 21:41:37 +01:00
AbdAmmar	43e9b8c687	modif in save for TC qmccchem	2022-12-22 17:53:31 +01:00
AbdAmmar	2684061402	merged with MANU	2022-12-22 14:56:27 +01:00
AbdAmmar	6c0fb305b9	Merge branch 'eginer-dev' into good-dev-tc	2022-12-22 14:53:15 +01:00
AbdAmmar	c731e5d627	Fixed Conf	2022-12-22 14:52:26 +01:00
AbdAmmar	eee1fe8673	prep for PR	2022-12-22 14:42:38 +01:00
AbdAmmar	3560133e9c	added explicit PROVIDE in F(3e)	2022-12-22 00:46:31 +01:00
AbdAmmar	8eecb342c9	fixed bug in AO Fock UHF	2022-12-21 14:10:39 +01:00
eginer	f7e58e4a63	added print_hmat and sparse_mat	2022-12-21 13:54:20 +01:00
AbdAmmar	76d502bd35	added UHF Fock matrices	2022-12-21 00:40:24 +01:00
Anthony Scemama	1529e750ec	Merge pull request #222 from v1j4y/csf_verified ... Fix iand csf	2022-12-20 11:38:21 +01:00
eginer	a3bc5fd421	added the computation of 3-e term for energy in open-shell tc_scf	2022-12-20 00:07:52 +01:00
v1j4y	4b52bc4a51	Revert to default diagonalization method.	2022-12-19 14:05:45 +01:00
v1j4y	16913557ca	Fixed bugs. Looks like S=1 Nint>1 is also working.	2022-12-19 13:56:27 +01:00
v1j4y	82409885de	Fixed some bugs in generating alphs.	2022-12-19 13:55:20 +01:00
v1j4y	0f600519cb	Fixed bugs in obtain I.	2022-12-19 13:54:34 +01:00