38 Commits

Author	SHA1	Message	Date
Anthony Scemama	348f606791	Provide mo...in_map -> all_mo_integrals	2025-01-20 18:03:19 +01:00
Ydrnan	a894986631	abort if cc_update_method is unknown	2024-09-28 12:01:53 +02:00
Ydrnan	efcd7420ba	Precision in HF energy	2024-09-27 15:38:14 +02:00
Anthony Scemama	f09e91cb22	Working on CCSD GPU	2024-07-09 02:59:26 +02:00
Anthony Scemama	5b1e5f84e6	Working on r2	2024-07-04 14:52:09 +02:00
Anthony Scemama	a788426aa5	Working on r2	2024-07-04 12:01:16 +02:00
Anthony Scemama	447cdcd907	Working on r1	2024-07-02 17:22:41 +02:00
Anthony Scemama	2bead959d0	Fxied GPU interface for gfortran	2024-07-02 13:58:19 +02:00
Anthony Scemama	44a7729f65	H_ finished in CCSD	2024-07-01 19:00:27 +02:00
Anthony Scemama	d3c1994c64	H_vv	2024-07-01 18:04:48 +02:00
Anthony Scemama	860121d404	H_oo on GPU	2024-06-29 02:59:51 +02:00
Anthony Scemama	b467bef6dd	Forgot file	2024-06-28 21:37:14 +02:00
Anthony Scemama	a5f4f0516e	Fixing compile	2024-06-28 17:40:01 +02:00
Anthony Scemama	85b1035cfb	Working on CCSD	2024-06-28 17:33:08 +02:00
Anthony Scemama	caec518384	Added Nvidia module	2024-06-28 14:53:48 +02:00
Anthony Scemama	fa6d141949	Introducing GPU in CCSD	2024-06-27 15:45:52 +02:00
Anthony Scemama	5d80cb7b2d	Separated gpu and gpu_arch	2024-06-27 12:06:06 +02:00
Anthony Scemama	c6712b0d60	Merge branch 'master' into dev-stable	2024-06-18 13:27:21 +02:00
Anthony Scemama	38aa8ef547	Update ccsd_space_orb_sub.irp.f	2024-06-06 16:36:45 +02:00
Anthony Scemama	ed8cfdc599	Added print of the error bar in (T)	2024-05-27 12:58:07 +02:00
Anthony Scemama	1e390d8357	Reduce memory	2023-07-11 23:50:31 +02:00
Anthony Scemama	8c65e01eed	I/O in Cholesky	2023-07-11 17:31:58 +02:00
Anthony Scemama	64ee4eab75	Removed all vvv in CCSD	2023-07-11 15:13:01 +02:00
Anthony Scemama	44956060e7	Removed vvv arrays	2023-07-10 22:50:15 +02:00
Anthony Scemama	9ce6eb78c8	Cholesky in CCSD	2023-07-10 13:30:51 +02:00
Anthony Scemama	e82220a6a4	Working on Cholesky CCSD	2023-07-06 02:12:42 +02:00
Anthony Scemama	94b1ae138b	Cleaning	2023-07-05 00:40:48 +02:00
Anthony Scemama	119779595a	Accelerate Cholesky CCSD	2023-07-04 23:43:26 +02:00
Anthony Scemama	0242e9c376	Changed formats E to ES	2023-07-04 22:17:31 +02:00
Anthony Scemama	4d9e28438c	Improved I/O in CCSD	2023-06-12 14:05:36 +02:00
Anthony Scemama	5817bbf573	Reduced memory in CCSD	2023-05-17 17:50:35 +02:00
Anthony Scemama	a8948d0916	cholesky in big_array	2023-05-17 16:55:29 +02:00
Anthony Scemama	46cbd80b95	Accelerated Cholesky	2023-05-17 10:44:32 +02:00
Anthony Scemama	ee790fa1d8	Formatted output in (T)	2023-05-16 19:58:40 +02:00
Anthony Scemama	e3c0df574e	Implementing stochastic (T)	2023-05-16 01:40:40 +02:00
Anthony Scemama	7381405479	Removed collapse in ccsd	2023-05-15 19:37:34 +02:00
Anthony Scemama	6289508c1e	Swapped indices in CCSD(T)	2023-05-13 13:54:24 +02:00
ydamour	fadbddc869	add ccsd	2023-03-13 14:08:32 +01:00