102 Commits

Author	SHA1	Message	Date
AbdAmmar	fd4dc5b77e	fixed memory leak in phRPA	2024-11-29 19:10:24 +01:00
AbdAmmar	1235823334	refact for GPU	2024-11-29 03:07:18 +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	336c67ac3c	rm more warnings in Davidson	2024-11-04 19:09:00 +01:00
Abdallah Ammar	fcb9c16313	dav warnings	2024-11-04 15:15:49 +01:00
Abdallah Ammar	bb0d68eef0	fixed conflic bef merging	2024-11-04 11:31:36 +01:00
Abdallah Ammar	b0eb4cb55e	saving work on Dav on Olympe	2024-11-04 11:29:41 +01:00
pfloos	2500a98feb	one micro modif in RGW_phBSE	2024-10-31 19:36:08 +01:00
Antoine Marie	6c37311e38	ppBSE GT	2024-10-30 09:36:36 +01:00
pfloos	ba01dd71fa	looking for a bug in UGW_phBSE	2024-10-15 02:14:51 +08:00
Pierre-Francois Loos	180ed63d74	fix bug	2024-09-13 09:52:31 +02:00
Pierre-Francois Loos	77fea9a9bd	redefine ppLR matrix	2024-09-13 09:33:43 +02:00
pfloos	647f27fb62	ok with RG0T0pp now	2024-09-12 22:01:06 +02:00
pfloos	8ec7d3d170	new routine to fix GTpp	2024-09-12 20:10:02 +02:00
Pierre-Francois Loos	6290634d87	fix bug in sort_ppRPA	2024-09-12 17:14:04 +02:00
Abdallah Ammar	abc74b8ced	opt in RGW_excitation_density	2024-09-11 10:43:07 +02:00
Abdallah Ammar	f04ea269da	more optim in BSE (davidson) kernels	2024-09-11 09:51:07 +02:00
Abdallah Ammar	ee2fa09dda	optimized ppBSE kernels for Davidson: ispin = 2 + ERI access improv	2024-09-11 01:36:42 +02:00
Abdallah Ammar	13d9ce5eda	optimized ppBSE kernels for Davidson	2024-09-11 00:25:42 +02:00
Abdallah Ammar	0d8601d0e2	Davidson refact + add BSEpp@GW kernels (naive version)	2024-09-10 16:27:49 +02:00
Abdallah Ammar	bb337206eb	refactoring in Davidson	2024-09-10 10:13:50 +02:00
pfloos	d5a396200e	remove redundant code	2024-09-08 16:19:03 +02:00
Abdallah Ammar	8c01e47080	reduce lines to <= 132 char	2024-09-08 16:11:34 +02:00
Abdallah Ammar	3142c59066	Merge branch 'master' of https://github.com/pfloos/QuAcK	2024-09-07 13:59:20 +02:00
Abdallah Ammar	178cf40214	added Davidson for ppLR_RG0T0pp	2024-09-07 13:59:15 +02:00
pfloos	f85bd15e03	creating new routines gor G branch in RPA, LR, GF and GW	2024-09-06 22:14:51 +02:00
pfloos	27f14363c7	phGLR subroutines	2024-09-06 21:35:42 +02:00
Antoine Marie	3111666d15	openMP implementation of the VV block for ppBSE@GF2	2024-09-06 11:26:47 +02:00
Abdallah Ammar	2c312cfc57	v0 of FeatherBench	2024-08-30 20:15:39 +02:00
AbdAmmar	eb6e0bcc02	added non-sym diag with biorthog condition	2024-08-30 19:10:54 +02:00
Abdallah Ammar	14e95287f6	OpenMP in ppLR_C for ispin = 1	2024-08-22 18:15:11 +02:00
Antoine Marie	38a83e4a1d	change one print in ppLR to allow for more decimals	2024-07-03 17:06:54 +02:00
pfloos	19fd073ab9	fix bug in sort_ppRPA	2023-11-29 16:20:53 +01:00
pfloos	f89d54c59b	correct big bug in HF search	2023-11-28 10:40:15 +01:00
3950	59789d873c	commit RG0W0	2023-11-27 10:02:33 +01:00
pfloos	ebd00ae525	clean up print excitation energy	2023-11-22 10:07:23 +01:00
pfloos	f30c5a9cb1	there is a bug in UG0W0	2023-11-20 21:34:08 +01:00
Pierre-Francois Loos	717138f363	starting cleaning up the unrestricted branch	2023-11-10 14:37:49 +01:00
pfloos	83e5c9b07c	fix bug in UG0W0	2023-10-23 21:36:07 +02:00
Pierre-Francois Loos	68e6f02ae2	clean print excitations	2023-07-28 14:35:14 +02:00
pfloos	4576ee06c3	rename LR routines	2023-07-28 14:14:35 +02:00
Pierre-Francois Loos	eee5f6bac8	rename UGW routines	2023-07-27 21:59:18 +02:00
pfloos	866ed94153	add S2	2023-07-27 11:38:56 +02:00
pfloos	d738e335ba	clean up	2023-07-27 11:38:38 +02:00
Pierre-Francois Loos	ed08450661	RPA module	2023-07-23 11:16:42 +02:00
Pierre-Francois Loos	c476b258ff	rename ULR routines	2023-07-21 13:04:29 +02:00
Pierre-Francois Loos	752edf29bf	cleanup LR	2023-07-20 22:01:11 +02:00
Pierre-Francois Loos	63ab549f6b	ppLR in GTpp and GW	2023-07-20 14:59:02 +02:00
Pierre-Francois Loos	11794c6625	ok with linear response	2023-07-20 12:37:54 +02:00