55 Commits

Author	SHA1	Message	Date
eginer	f0c6c54072	merging with dev	2023-01-17 17:15:17 +01:00
Abdallah Ammar	92a4e33f8a	clean fork with + TC stuffs	2023-01-16 23:36:05 +01:00
AbdAmmar	c731e5d627	Fixed Conf	2022-12-22 14:52:26 +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
eginer	a3bc5fd421	added the computation of 3-e term for energy in open-shell tc_scf	2022-12-20 00:07:52 +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
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
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
eginer	7ce04cdd6a	minor modifs	2022-12-08 17:44:40 +01:00
AbdAmmar	06a2f32b1d	fixed bugs + cleaning in TC-SCF DIIS	2022-12-08 00:35:40 +01:00
AbdAmmar	f2c3c72978	v0 of DIIS & level shift	2022-12-07 11:26:34 +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	d889e67146	opt-g added	2022-12-05 00:08:00 +01:00
eginer	354ba6cb28	working on test_int in tc_scf	2022-12-02 18:35:03 +01:00
AbdAmmar	a048f1048a	fixed conflict	2022-11-21 14:37:04 +01:00
AbdAmmar	eb37b83763	cycle in integ added	2022-11-21 10:38:42 +01:00
eginer	fb87d3f012	added the 3body contribution in the energy for TCSCF	2022-11-19 17:07:21 +01:00
eginer	23c0ccdd67	implemented the new version of TC 3e fock operator	2022-11-18 18:01:15 +01:00
eginer	8bafde48ed	fock_a_tot_3e_bi_orth_new work	2022-11-18 17:54:33 +01:00
eginer	c91b0b21fb	fock_three_bi_ortho_new_new.irp.f is ok	2022-11-17 19:14:25 +01:00
eginer	20676f37e8	it works	2022-11-17 18:28:48 +01:00
eginer	5825152f96	improving	2022-11-17 17:28:03 +01:00
eginer	88050f2091	rewritting things	2022-11-17 17:13:58 +01:00
eginer	d2c6aff47d	first trial works	2022-11-17 16:58:08 +01:00
eginer	ba7ab7f8ee	beginning to optimize the 3-e potential	2022-11-17 16:46:58 +01:00
AbdAmmar	d70fb23c9a	Merge pull request #2 from QuantumPackage/good-dev-tc ... Good dev tc	2022-11-03 19:09:47 +01:00
eginer	10b602c503	three body terms in TCSCF work for energy gradients but not for the print of energy	2022-11-03 18:53:44 +01:00
eginer	67c08c4089	naive version of three e fock matrix works for closed shell	2022-11-03 18:14:08 +01:00
AbdAmmar	b1a34e2ed7	fixed conflicts	2022-11-03 16:23:32 +01:00
eginer	392b5436c2	foct_tc_mo_tot is OK	2022-11-03 16:15:39 +01:00
AbdAmmar	8bed36e93e	merged version: ok	2022-10-31 19:14:27 +01:00
eginer	1e2f8ab44f	adapted the tc_natorb with block diagonalization	2022-10-29 20:07:33 +02:00
eginer	c7dd091b63	split tc_prop.irp.f into tc_natorb.irp.f	2022-10-29 18:53:25 +02:00
eginer	315f2582f6	minor modifs	2022-10-28 15:48:14 +02:00
eginer	0b7fe4e184	mino rmodifs	2022-10-28 14:30:30 +02:00
eginer	41d8fa2f0e	minor modifs	2022-10-27 14:08:41 +02:00
eginer	b8ab476bf0	minor modifs	2022-10-27 14:04:12 +02:00
eginer	228df587d0	minor modifs	2022-10-27 13:57:07 +02:00
eginer	c2a8a17572	minor modifs the minimize_tc_angles routines	2022-10-27 13:21:53 +02:00
eginer	a402d509a9	added the possibility to do maxovl in TC SCF	2022-10-26 20:39:48 +02:00