1255 Commits

Author	SHA1	Message	Date
Anthony Scemama	a4a799837b	Fix natorb with numerical integrals of Jastrow	2023-10-13 15:10:51 +02:00
eginer	a64d02ab42	trying to work on natorb	2023-10-11 15:45:51 +02:00
eginer	413327188e	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-10-11 14:06:57 +02:00
Anthony Scemama	bce700526d	Better behavior when DSYGV Failed	2023-10-11 10:24:55 +02:00
Anthony Scemama	999839b839	Fixed reversed order in print of extrapolation	2023-10-11 09:42:10 +02:00
eginer	d9b2298d9a	improved casscf and added README.rst	2023-10-06 15:36:38 +02:00
eginer	1739ec4f4a	added some mcscf fock printing	2023-10-06 14:50:17 +02:00
eginer	2b62bfc999	working on casscf_cipsi	2023-10-06 11:28:20 +02:00
eginer	dbd0f16307	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-10-03 20:04:58 +02:00
eginer	541d7f5ff9	added attachment orbitals	2023-10-03 20:04:34 +02:00
Anthony Scemama	8806aee2bd	Update for qmckl-0.5.3	2023-09-27 16:02:08 +02:00
Anthony Scemama	6ad2dd668f	Less memory with QMCkl Jastrow	2023-09-27 11:21:47 +02:00
Anthony Scemama	145e18f394	Fixed openmp bug	2023-09-26 18:39:13 +02:00
Anthony Scemama	4cbe630ec5	Add many call provide in TC	2023-09-22 16:26:58 +02:00
eginer	ea952f3b25	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-09-21 15:25:04 +02:00
eginer	11660aa7ba	updated dft_utils_func/on_top_from_ueg.irp.f	2023-09-21 15:24:51 +02:00
Anthony Scemama	4f78610432	Fix locks in openmp	2023-09-20 15:16:10 +02:00
Anthony Scemama	c44d624ceb	Added Jastrow parameters in EZFIO	2023-09-19 15:26:50 +02:00
Anthony Scemama	1e12eba42b	Changed how libraries are handled	2023-09-19 14:43:42 +02:00
Abdallah Ammar	d251ddfa65	added LIN & NEED for qmckl	2023-09-19 11:35:52 +02:00
AbdAmmar	6f56312ad0	Merge pull request #22 from QuantumPackage/dev-stable ... Dev stable	2023-09-19 11:27:59 +02:00
Anthony Scemama	04113adbdc	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-09-18 17:58:44 +02:00
AbdAmmar	4a335102a1	OPTIM E_3e for TCSCF	2023-09-18 12:03:29 +02:00
AbdAmmar	dbaee4c859	DGEMM for noL_1e	2023-09-17 16:41:20 +02:00
AbdAmmar	06871d4041	DGEMM for noL_2e	2023-09-16 14:31:52 +02:00
AbdAmmar	babf1c0da4	noL tested for Ne and O	2023-09-16 00:28:18 +02:00
eginer	6ed31002d2	added NEED in cas tc bi	2023-09-15 12:01:18 +02:00
AbdAmmar	b26f7e7fe6	Fixed Conflict	2023-09-15 11:37:11 +02:00
AbdAmmar	bb155c0dfd	J_qmckl en & ee	2023-09-15 11:30:10 +02:00
eginer	9b4082c235	added OMP loops in H_tc_triple psi	2023-09-15 01:06:32 +02:00
eginer	73fc6078ca	fixed stupid bug in purely parallel spin triple excitation term	2023-09-14 19:55:41 +02:00
eginer	14edfa839b	added full three body	2023-09-13 18:42:50 +02:00
eginer	6ba3f48acb	added general Slater rules	2023-09-13 18:28:52 +02:00
eginer	3f95bf40ed	tc-two-rdm broken ...	2023-09-13 12:58:26 +02:00
AbdAmmar	677b58ae61	noL dredding	2023-09-12 21:00:56 +02:00
AbdAmmar	e288c40d8b	NO: L1 & L2 added and tested	2023-09-12 16:52:58 +02:00
AbdAmmar	a88730f10f	NO-L0 V0	2023-09-12 11:57:38 +02:00
AbdAmmar	3270602419	REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE	2023-09-07 21:13:57 +02:00
AbdAmmar	8739c26509	OPTIMZATIONS IN 4-ind integ	2023-09-06 21:03:22 +02:00
AbdAmmar	7076fcd202	normal order V2 FROZEN CORE	2023-09-06 19:52:53 +02:00
AbdAmmar	1f56b5d0f4	num integ grad & grad squared	2023-09-05 11:52:08 +02:00
AbdAmmar	38f8b96d41	numerical integrals: 1 shot --> blocks over r2	2023-09-04 22:27:18 +02:00
AbdAmmar	63f6404f8e	added OPENMP on 1/r12	2023-09-02 18:11:05 +02:00
AbdAmmar	90ff4af1a0	fock(3e) DGEMM	2023-09-02 17:17:55 +02:00
Abdallah Ammar	7d04a650b7	CS & OS of alpha & beta	2023-09-02 16:47:24 +02:00
eginer	2ff59e6869	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-09-01 11:35:54 +02:00
eginer	ff9a57c978	added some stuffs for TC-CASSCF	2023-09-01 11:35:28 +02:00
Abdallah Ammar	8f0f4d3135	alpha part: full OS	2023-09-01 10:25:12 +02:00
Abdallah Ammar	e0a11ad21d	alpha part: 1st and 2nd terms of OS	2023-09-01 09:34:54 +02:00
Abdallah Ammar	024d9019bb	F(3e) CS optim	2023-08-31 17:45:12 +02:00