1115 Commits

Author	SHA1	Message	Date
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	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	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
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	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
v1j4y	6f86f05e7f	Removed test code.	2022-12-19 13:53:55 +01:00
v1j4y	c3c61d4ba1	Removed debug print.	2022-12-19 13:51:55 +01:00
v1j4y	2e0c96fd6b	Fixed bug in calculation of Nsomo_J.	2022-12-16 16:02:00 +01:00
v1j4y	bc69ac42b1	restore dimension of alphsIcfg.	2022-12-16 15:01:13 +01:00
v1j4y	a6e844ad61	Looks like CIS is working.	2022-12-16 13:29:59 +01:00
eginer	3f0326e6c2	fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f	2022-12-16 00:05:51 +01:00
v1j4y	bb0c3e391c	Fixed act_bitmask.	2022-12-15 18:54:47 +01:00
v1j4y	5622b9790d	Fixed some bugs. Diagonal energy is OK. Some bugs still present.	2022-12-15 17:15:30 +01:00
eginer	0b7c5fcb97	trying to optimize the most intensive part	2022-12-14 18:47:32 +01:00
eginer	a34653b5d1	improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test	2022-12-13 18:40:37 +01:00
eginer	23ec3ba18a	trying to prune grid points per AO couples	2022-12-12 16:49:31 +01:00
eginer	ce79917152	gain a factor 27 on tc_scf	2022-12-10 17:40:17 +01:00