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Author	SHA1	Message	Date
Anthony Scemama	cfd0c87505	Added script to import CHAMP Jastrow	2023-09-26 13:59:03 +02:00
Anthony Scemama	a493e15110	Fix int64 overflow in qp_import_trexio	2023-09-25 14:26:43 +02:00
Anthony Scemama	cc606ba8f8	Fix 5z_bfd basis	2023-09-25 14:17:00 +02:00
Abdallah Ammar	03754f1d5f	noL_0e in tc-scf	2023-09-23 11:26:25 +02:00
Abdallah Ammar	ede0bf7152	minor modif	2023-09-23 10:30:38 +02:00
Abdallah Ammar	e8dbceb4a8	minor modif	2023-09-23 10:24:51 +02:00
Anthony Scemama	a53f195791	fixed config files	2023-09-22 17:14:43 +02:00
Anthony Scemama	4cbe630ec5	Add many call provide in TC	2023-09-22 16:26:58 +02:00
Anthony Scemama	088735c69c	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-09-22 16:26:24 +02:00
Anthony Scemama	2c6bdd9bb9	Update EZFIO, and qp_import_trexio for UHF	2023-09-22 16:25:56 +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
AbdAmmar	a3e8b4732a	Merge pull request #305 from AbdAmmar/dev-stable-tc-scf ... Dev stable tc scf	2023-09-19 14:15:38 +02:00
AbdAmmar	8595d9cb28	Merge pull request #24 from QuantumPackage/dev-stable ... Fix multiple qmckl or trexio installations	2023-09-19 13:55:58 +02:00
Anthony Scemama	c47a09f9c9	Fix multiple qmckl or trexio installations	2023-09-19 13:34:41 +02:00
Abdallah Ammar	d251ddfa65	added LIN & NEED for qmckl	2023-09-19 11:35:52 +02:00
AbdAmmar	706686e379	Merge pull request #23 from QuantumPackage/dev-stable ... Fix fortran mod file	2023-09-19 11:33:57 +02:00
Anthony Scemama	1f14e707b4	Fix fortran mod file	2023-09-19 11:32:27 +02:00
AbdAmmar	6f56312ad0	Merge pull request #22 from QuantumPackage/dev-stable ... Dev stable	2023-09-19 11:27:59 +02:00
Anthony Scemama	67906ed625	Fixing GitHub Actions	2023-09-19 09:59:30 +02:00
Anthony Scemama	2b3bf4fc00	Installation of QMCkl	2023-09-18 18:14:04 +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	29b3292134	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-09-15 12:01:31 +02:00
eginer	6ed31002d2	added NEED in cas tc bi	2023-09-15 12:01:18 +02:00
eginer	c3164f3461	erased Abdallahs commit	2023-09-15 11:48:34 +02:00
AbdAmmar	9c60649457	Merge pull request #21 from QuantumPackage/dev-stable ... Dev stable	2023-09-15 11:41:16 +02:00
AbdAmmar	d7ef74ee6a	Merge branch 'dev-stable-tc-scf' into dev-stable	2023-09-15 11:41:07 +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	81cc21670a	Merge commit '8b14a2b7' into dev-stable	2023-09-13 13:10:46 +02:00
eginer	8b14a2b7ab	Added spin dependent two-rdm.	2023-09-13 13:08:33 +02:00
eginer	3f95bf40ed	tc-two-rdm broken ...	2023-09-13 12:58:26 +02:00
AbdAmmar	a91de1ff03	Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf	2023-09-12 21:01:42 +02:00
AbdAmmar	677b58ae61	noL dredding	2023-09-12 21:00:56 +02:00
AbdAmmar	19b9976d13	noL dredding	2023-09-12 20:43:54 +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