1337 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
pfloos	a9ee0cfb32	Merge branch 'master' of github.com:pfloos/QuAcK	2024-12-16 15:32:36 +01:00
pfloos	6653cea635	fix RPAx	2024-12-16 15:32:28 +01:00
Abdallah Ammar	26d09cc1b2	int8 in J and K	2024-12-12 19:39:22 +01:00
Abdallah Ammar	a8b51ab800	HF on HPC branch: OK	2024-12-12 19:25:33 +01:00
Abdallah Ammar	84a989b0a5	// K calc	2024-12-12 18:25:52 +01:00
Abdallah Ammar	d28c0339ff	// H calc	2024-12-12 18:13:47 +01:00
Abdallah Ammar	956cebf664	working on optim Fock matrix	2024-12-11 11:38:55 +01:00
Abdallah Ammar	37420d1207	added Hartree and EX terms with s8-sym	2024-12-10 19:14:33 +01:00
Abdallah Ammar	671c6f4f12	int4->int8 in Yoshimine fct	2024-12-10 15:37:15 +01:00
Abdallah Ammar	995378de74	working on X-Fock with s8-ERI	2024-12-10 15:35:13 +01:00
Abdallah Ammar	995bcfd236	working on X-Fock matrix (with s8 sym)	2024-12-10 11:29:31 +01:00
Abdallah Ammar	ec797982de	full Coulomb-Fock matrix with 8-fold symmetry	2024-12-10 02:25:52 +01:00
Abdallah Ammar	9094f16906	diag of Coulomb-Fock matrix implemented with 8-fold symmetry	2024-12-09 18:53:55 +01:00
Abdallah Ammar	b7af468f11	Working on s8 rep of 2e-integrals	2024-12-07 02:20:05 +01:00
Abdallah Ammar	ce1882cd4e	mini modif	2024-12-06 15:57:35 +01:00
Abdallah Ammar	ba5da9536a	add memmap to avoid storing 2e-integ in DRAM	2024-12-06 15:53:14 +01:00
AbdAmmar	97932b9c33	rm timing	2024-12-01 12:28:34 +01:00
AbdAmmar	43ee6924bf	rm timing	2024-12-01 11:47:29 +01:00
AbdAmmar	20900979c4	opt memory access in Aph & Bph	2024-12-01 11:38:55 +01:00
AbdAmmar	6cfe4a5dec	OMP for phLR	2024-12-01 11:22:29 +01:00
AbdAmmar	da4f8df0f8	optim A x D x A.T and A x Dinv x A.T on GPU	2024-11-30 00:38:32 +01:00
AbdAmmar	fcb11d662c	fixed bug in CUDA implement of dRPA-sing	2024-11-29 22:02:59 +01:00
AbdAmmar	956ab28f58	fixed small bug with -u flag	2024-11-29 21:33:57 +01:00
AbdAmmar	542cce2da9	dRPA (with no TDA) on GPU: V0	2024-11-29 20:32:19 +01:00
AbdAmmar	fd4dc5b77e	fixed memory leak in phRPA	2024-11-29 19:10:24 +01:00
AbdAmmar	3c8f8291bd	working on dRPA (with no TDA) on GPU: saving	2024-11-29 13:58:52 +01:00
AbdAmmar	1235823334	refact for GPU	2024-11-29 03:07:18 +01:00
Abdallah Ammar	1a091a0707	few modifs	2024-11-28 18:41:00 +01:00
Abdallah Ammar	e43a56e042	refact in GPU direct & fixed bug in read dipole integrals	2024-11-28 16:10:05 +01:00
Pierre-Francois Loos	6ff3fc2905	comment use	2024-11-28 09:40:14 +01:00
Abdallah Ammar	2bdd48be2e	include mod for CPU & GPU	2024-11-28 08:55:19 +01:00
Abdallah Ammar	10cb7f931d	added & tested diagonalyzation with Cusolver!	2024-11-27 18:29:30 +01:00
Abdallah Ammar	0df9203eb3	dded cuda kernel for B-trip-dRPA	2024-11-27 09:08:22 +01:00
Abdallah Ammar	a7fa8fd49a	added cuda kernel for B-sing-dRPA	2024-11-27 09:03:33 +01:00
Abdallah Ammar	b2e82bff2e	added cuda kernel for A-trip-dRPA	2024-11-27 08:51:04 +01:00
Abdallah Ammar	66566a8ce7	added Aph_dRPA_sing kernel	2024-11-26 23:00:15 +01:00
Abdallah Ammar	9c42437746	linking with quack-cuda: OK	2024-11-26 19:31:44 +01:00
Abdallah Ammar	41dd532d0e	linked CUDA module with QuAcK properley	2024-11-26 16:33:06 +01:00
Abdallah Ammar	a10e4c8c23	update make_ninja file for cuda objects	2024-11-26 15:26:03 +01:00
Abdallah Ammar	3009ffe8f7	dRPA-CUDA: saving	2024-11-26 14:36:42 +01:00
Abdallah Ammar	cff0232eb5	workin on dRPA with CUDA	2024-11-26 09:37:46 +01:00
Abdallah Ammar	5cf9919143	ci on master	2024-11-26 01:30:41 +01:00
Abdallah Ammar	01ccecd866	ensure correct path in quack rc	2024-11-25 11:25:17 +01:00
Pierre-Francois Loos	f5604e0264	fix quack.rc	2024-11-25 11:10:27 +01:00
Pierre-Francois Loos	4fd5cec4be	fixing merge with ci	2024-11-25 10:45:13 +01:00
Abdallah Ammar	785683a111	few modifs	2024-11-16 13:38:16 +01:00
Abdallah Ammar	da5ce79643	few modifs	2024-11-16 13:37:37 +01:00
Abdallah Ammar	f569587034	rm spinner simulation for CI	2024-11-15 19:52:24 +01:00
Abdallah Ammar	35d0df0eba	create input dir	2024-11-15 19:13:05 +01:00
Abdallah Ammar	c2dfed3f29	create data basis for ci	2024-11-15 18:59:11 +01:00