1713 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
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
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
Anthony Scemama	24e813c48b	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-12-17 03:19:01 +01:00
Anthony Scemama	feb55d1e66	Fixed LIB	2022-12-17 03:18:58 +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
v1j4y	f291078945	Fixed bug in config CI.	2022-12-10 17:11:19 +01:00
eginer	5358bd9a61	working on the grad squared	2022-12-10 15:23:50 +01:00
AbdAmmar	441ed8ee6b	Merge pull request #4 from eginer/dev ... Dev	2022-12-10 14:20:46 +01:00
AbdAmmar	d731e31934	fixed bug in vectorized integ	2022-12-10 14:14:45 +01:00
v1j4y	4b3b6300ef	Working on obtain I for alpha.	2022-12-10 11:36:12 +01:00
Peter Reinhardt	5dcf28bb3a	Added ordering of psi_det_sorted_bit	2022-12-09 20:06:27 +01:00
eginer	ee987554e7	minor modifs	2022-12-09 18:29:52 +01:00
eginer	7578ce3450	added test_int.irp.f	2022-12-09 18:19:10 +01:00
eginer	0f64565cc8	some conflicts fixed	2022-12-08 17:49:28 +01:00
Emmanuel Giner	2e94a6b1d8	Merge pull request #1 from AbdAmmar/good-dev-tc ... Good dev tc	2022-12-08 17:46:30 +01:00
eginer	7ce04cdd6a	minor modifs	2022-12-08 17:44:40 +01:00
Anthony Scemama	adac3d69c2	Merge pull request #227 from Ydrnan/qp2_add ... typo doc rohf	2022-12-08 16:13:50 +01:00
ydamour	e9e829daa3	typo doc rohf	2022-12-08 15:51:44 +01:00
AbdAmmar	06a2f32b1d	fixed bugs + cleaning in TC-SCF DIIS	2022-12-08 00:35:40 +01:00
Anthony Scemama	050ee3af5d	Revert sort from C quicksort	2022-12-07 18:19:38 +01:00
Anthony Scemama	d5fb21fe12	Merge pull request #225 from AbdAmmar/good-dev-tc ... Good dev tc	2022-12-07 18:16:58 +01:00
AbdAmmar	f2c3c72978	v0 of DIIS & level shift	2022-12-07 11:26:34 +01:00
Anthony Scemama	3839f05ba0	Unused variable	2022-12-07 09:53:48 +01:00
eginer	5bd7b7ca6b	added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f	2022-12-05 12:49:38 +01:00
AbdAmmar	f6f1ca5fa4	opt-cg fixed bug	2022-12-05 01:30:37 +01:00
AbdAmmar	07c82cc7be	fixed bug opt-GTOs	2022-12-05 00:31:24 +01:00
AbdAmmar	d889e67146	opt-g added	2022-12-05 00:08:00 +01:00