1236 Commits

Author	SHA1	Message	Date
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
Abdallah Ammar	5ca864b7b0	DGEMM for fock_3e_uhf_mo_cs: OK	2023-08-30 18:49:09 +02:00
Anthony Scemama	2fe164af04	Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable	2023-08-30 15:21:32 +02:00
Anthony Scemama	7670941650	sleep	2023-08-30 15:21:21 +02:00
Abdallah Ammar	53041958a6	opt in v_ij_u_cst_mu_j1b_an: tested	2023-08-29 19:21:54 +02:00
Abdallah Ammar	8f6df34283	minor modif	2023-08-29 14:26:07 +02:00
Anthony Scemama	a398fb332b	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2023-08-22 16:00:40 +02:00
eginer	b325eb66a5	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-08-22 13:56:31 +02:00
eginer	50f2fb0bfa	all gradients are OK !	2023-08-22 13:48:01 +02:00
Anthony Scemama	c0b221f647	Change defaults in mo_optimization	2023-08-22 11:27:36 +02:00
Anthony Scemama	c1704e7841	Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable	2023-08-22 10:58:18 +02:00
Anthony Scemama	7afc7e5fa4	OpenMP in MO optimization	2023-08-22 10:49:59 +02:00
eginer	99d856570a	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-08-21 17:29:17 +02:00
eginer	b2fa6b0b9c	inactive --> active gradient are OK for real !	2023-08-21 17:28:56 +02:00
Anthony Scemama	f9fdd1effd	python -> python3	2023-08-21 14:54:41 +02:00
eginer	30c238656f	Gradient for inactive-->virtual work	2023-08-21 10:06:58 +02:00
Anthony Scemama	e2416a2d68	Fix openMP compilation in CCSD	2023-08-21 10:05:48 +02:00
Anthony Scemama	2201733dbe	Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable	2023-08-21 09:56:09 +02:00
Anthony Scemama	a4d7648bb0	Fix segfault in cholesky due to array syntax	2023-08-21 09:56:07 +02:00
eginer	6b56e213d8	right two-body inactive-virtual gradients implemented	2023-08-17 18:17:46 +02:00