1130 Commits

Author	SHA1	Message	Date
Anthony Scemama	5576bb6ccd	Fixed ProgressBar	2022-11-29 12:06:24 +01:00
Anthony Scemama	0f1f5a8cdd	Merging with master	2022-11-29 11:54:12 +01:00
AbdAmmar	a11de84bcd	cycle + vec is slower	2022-11-26 00:45:10 +01:00
AbdAmmar	98f9592b8b	vec Anthony + fixed bugs + cycle	2022-11-25 23:54:33 +01:00
v1j4y	6b1c85bec0	Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified	2022-11-23 13:58:52 +01:00
v1j4y	677c6a6324	Remove double comment.	2022-11-23 13:58:32 +01:00
Anthony Scemama	f2f82d3f0a	Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc	2022-11-23 12:14:55 +01:00
Anthony Scemama	bec30cc258	Fix radix sort	2022-11-23 12:14:33 +01:00
vijay	b5774b0a7c	Merge branch 'dev' into csf_verified	2022-11-23 12:13:44 +01:00
v1j4y	57bb5ed4dd	Remove orthoqr csf.	2022-11-23 12:10:22 +01:00
v1j4y	f2f9b9ffd0	Working on csf nint.	2022-11-22 17:56:29 +01:00
v1j4y	1fbbaf58a5	Fix iand for csf.	2022-11-21 17:04:03 +01:00
eginer	a810457eee	Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc	2022-11-21 15:33:29 +01:00
eginer	6ea05c8adc	minor modifs for complicated cases in tc_scf	2022-11-21 15:33:02 +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
Anthony Scemama	dddd409008	Vectorizing integrals.	2022-11-21 02:13:43 +01:00
Anthony Scemama	80b01d5947	Vectorized int2_u2_j1b2	2022-11-20 23:18:16 +01:00
Anthony Scemama	49cc53e919	Fixed OpenMP	2022-11-20 23:07:43 +01:00
Anthony Scemama	86b4ff44d9	Vectorized int2_grad1u2_grad2u2_j1b2	2022-11-20 22:50:14 +01:00
Anthony Scemama	768e1ac5d8	Vectorizing integrals	2022-11-20 22:29:58 +01:00
Anthony Scemama	76eeade4d5	Vectorizing integrals	2022-11-20 19:27:23 +01:00
Anthony Scemama	c1bdfe7e93	Starting to transpose	2022-11-20 17:23:07 +01:00
Anthony Scemama	23979d9112	Added final_grid_points_transp	2022-11-20 14:47:42 +01:00
Anthony Scemama	b2f79e2581	Vectorizing numerical integrals	2022-11-20 14:17:41 +01:00
Anthony Scemama	e3a91d7823	Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc	2022-11-19 17:08:09 +01:00
eginer	fb87d3f012	added the 3body contribution in the energy for TCSCF	2022-11-19 17:07:21 +01:00
Anthony Scemama	50057251a7	Fixed type error in localization	2022-11-19 16:44:04 +01:00
Anthony Scemama	5da97f2fbb	Fixed merge	2022-11-19 16:16:47 +01:00
Anthony Scemama	2798183c6d	Removed labels in loc.f	2022-11-19 16:16:04 +01:00
Anthony Scemama	8245c7b3f7	Revert 63a74c8	2022-11-19 15:47:04 +01:00
Anthony Scemama	1a708bcb81	Merge branch 'dev' into good-dev-tc	2022-11-19 15:26:05 +01:00
Anthony Scemama	780dfec88f	Merge commit 'd387ee5' into good-dev-tc	2022-11-19 15:05:59 +01:00
Anthony Scemama	63a74c8afa	fix old fortran	2022-11-19 14:50:54 +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
Anthony Scemama	099c4385d1	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-11-10 19:09:08 +01:00
eginer	6c41a9f07d	threshold in new jastrow int	2022-11-10 17:02:36 +01:00
ydamour	a119d5943b	option to use or not trust region + hessian	2022-11-10 09:31:33 +01:00
ydamour	0f6572bde1	mat to vec index	2022-11-08 15:34:10 +01:00
ydamour	ebd0cf1d9a	vec_to_mat_index	2022-11-08 11:59:02 +01:00
ydamour	14841c5a6f	remove debug	2022-11-08 10:20:59 +01:00
ydamour	d827a909c4	pi.h	2022-11-08 10:15:47 +01:00
eginer	e2fe9169c1	diagonalization before starting tc cisd(SC)2	2022-11-08 00:25:41 +01:00
eginer	71104f081e	cisd(SC)2 with davidson	2022-11-08 00:18:48 +01:00
eginer	cfcb02745b	Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc	2022-11-07 22:21:33 +01:00
eginer	8e921bec66	working on sc2	2022-11-07 22:21:18 +01:00
ydamour	2aca8aa166	ezfio.cfg	2022-11-07 18:39:54 +01:00
ydamour	cada90b675	update doc 2	2022-11-06 00:40:11 +01:00
ydamour	65202688cc	update doc 1	2022-11-06 00:39:32 +01:00
ydamour	ea73b5de7d	update doc loc	2022-11-05 16:47:00 +01:00
ydamour	700041dfc3	Doc	2022-11-05 16:17:46 +01:00
ydamour	f77d52cbd4	mo_localization file.irp.f	2022-11-05 16:08:36 +01:00
ydamour	833999dfbb	init commit mo_localization	2022-11-05 16:06:39 +01:00
ydamour	25c868f7dc	remove trash	2022-11-05 13:48:50 +01:00
ydamour	d985189ad6	file.irp.f	2022-11-05 13:48:17 +01:00
ydamour	c656d68621	init commit trust region	2022-11-05 13:46:50 +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
v1j4y	a1f1b513ed	Remove debug printing and fix compilation issue.	2022-11-03 15:40:05 +01:00
v1j4y	3e44e79be5	Deactive qr also in CFG utils function.	2022-11-03 15:38:05 +01:00
v1j4y	90f78a9b78	Remove QR for CSFs because it does not work.	2022-11-03 15:36:07 +01:00
v1j4y	347f716294	Working on fixing n_int.	2022-11-03 15:29:57 +01:00
ydamour	05be0276f0	2 by 2 diag	2022-11-03 14:30:30 +01:00
Anthony Scemama	df6bde9282	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-11-01 17:03:48 +01:00
Anthony Scemama	a1bf11620d	Merge pull request #187 from v1j4y/csf_verified ... CSF-CIPSI with native Sigma-Vector in CFG basis	2022-11-01 17:03:15 +01:00
Anthony Scemama	7ac20eb88c	Merge branch 'master' into dev	2022-11-01 14:26:41 +01:00
Anthony Scemama	d387ee549a	Fix compilation with gfortran	2022-11-01 10:21:36 +01:00
AbdAmmar	8bed36e93e	merged version: ok	2022-10-31 19:14:27 +01:00
eginer	0bea180fc6	removed the angle minimization after the diagonalization of tc mat	2022-10-30 12:20:30 +01:00
eginer	e0650db8b1	tc natorb are ok with good thresholds and all	2022-10-30 11:32:22 +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	39d770686f	moved the block diagonalization in utils/block_diag_degen.irp.f	2022-10-29 18:42:46 +02:00
eginer	861f0f9461	added a diagonalization by block, doing some cleaning	2022-10-29 18:39:30 +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	20e46cab61	removed	2022-10-28 13:31:37 +02:00
eginer	f00c234782	changed threshold in src/non_hermit_dav/biorthog.irp.f	2022-10-28 13:24:50 +02:00
eginer	877d1e621a	fixed stupid bug in angle	2022-10-27 18:38:26 +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
eginer	854f40ffe2	changed the default threshold_davidson for non sym	2022-10-26 19:06:04 +02:00
eginer	d1c0180a07	added systematic rotation at the endof tc_scf	2022-10-26 19:03:44 +02:00
eginer	3b6f7fa387	solved the rotation	2022-10-26 18:38:27 +02:00
eginer	9716ee2b66	working on rotate	2022-10-26 18:32:08 +02:00
eginer	6436bfc9c8	added print_angle_tc_orb.irp.f	2022-10-26 13:29:39 +02:00
eginer	f5b0ba2e26	changed thresholds	2022-10-24 22:14:36 +02:00
eginer	32875d4ab1	added iterations_tc	2022-10-24 21:15:10 +02:00
eginer	7d509dff61	added cipsi_tc_bi_ortho	2022-10-24 21:14:31 +02:00
eginer	db02a9c865	added non_hermit_dav	2022-10-24 21:13:27 +02:00
eginer	6ed74608a6	added davidson_keywords	2022-10-24 21:12:12 +02:00
eginer	7ebc9da4ce	added cosgtos_ao_int	2022-10-24 21:10:56 +02:00
eginer	1c614a389b	it works	2022-10-24 17:59:28 +02:00
eginer	42b17e6e3f	moved the jastrow parameters to tc_keywords	2022-10-24 17:07:30 +02:00
eginer	8225dc2cda	it compiles again	2022-10-24 12:22:19 +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
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	d09e3e7308	minor modifs to merge	2022-09-30 16:22:18 +02:00
eginer	49acd2e2bf	merged with Abdallah	2022-09-30 15:27:43 +02:00
Anthony Scemama	147fca7fea	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-09-29 14:35:34 +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
eginer	8788e46049	added test in dav_non_hermit dav	2022-09-26 11:41:55 +02:00
Anthony Scemama	4af93d7452	Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev	2022-09-16 10:28:19 +02:00
v1j4y	7618a9202b	All tests are passing for N_Int == 1.	2022-09-15 21:41:10 +02:00
v1j4y	94253c2d36	Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified	2022-09-15 19:18:28 +02:00
v1j4y	409aa82373	Doublet also works. Running tests.	2022-09-15 19:18:13 +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	4ebe39aaa5	Merge branch 'dev' into csf_verified	2022-09-15 11:06:02 +02:00
v1j4y	4583fa80b0	Fixed bug in AIJ container initialization for doublet.	2022-09-14 23:26:48 +02:00
Anthony Scemama	d4dc02363e	Introducing slowly shells in basis	2022-09-14 18:25:11 +02:00
v1j4y	85db84df23	Triplet seems to be working. Doublet needs work.	2022-09-14 15:07:34 +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	c8109a1f51	Fixing tests	2022-08-29 15:45:09 +02:00
Anthony Scemama	8dc2e3f5ff	Fixing tests	2022-08-29 15:34:48 +02:00
Anthony Scemama	d7424f50df	Fixing tests	2022-08-29 15:32:36 +02:00