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Author	SHA1	Message	Date
Mauricio Rodriguez-Mayorga	c05631e1ba	Incl sigma to change sign HFB	2025-02-04 14:34:31 +01:00
Mauricio Rodriguez-Mayorga	b260a7a70d	Incl DIIS method	2025-02-04 14:02:08 +01:00
Mauricio Rodriguez-Mayorga	cad43b2e1b	TODO DIIS AOs	2025-02-04 00:43:47 +01:00
Mauricio Rodriguez-Mayorga	a75d5b27cf	Move 1 space	2025-02-03 17:30:13 +01:00
Mauricio Rodriguez-Mayorga	674ceb658c	TODO DIIS Atomic	2025-02-03 16:41:09 +01:00
Mauricio Rodriguez-Mayorga	a79bcd106b	Doings DIIS MO basis...	2025-02-03 14:37:29 +01:00
Mauricio Rodriguez-Mayorga	d07bcb4581	5 point stencil derv N(mu)	2025-02-03 13:38:17 +01:00
Mauricio Rodriguez-Mayorga	fa0981508e	Solved 1 bug chem pot fix	2025-01-30 22:27:59 +01:00
Mauricio Rodriguez-Mayorga	c1a10548d5	Incl. printing function, TODO: DIIS	2025-01-30 17:14:51 +01:00
Mauricio Rodriguez-Mayorga	8dbcd68920	Remove unused MOM	2025-01-30 16:54:12 +01:00
Mauricio Rodriguez-Mayorga	2744c97f2e	TODO print output info add DIIS	2025-01-30 16:05:29 +01:00
Mauricio Rodriguez-Mayorga	b69451ba38	Corrected energy factor Eanom	2025-01-30 15:51:59 +01:00
Mauricio Rodriguez-Mayorga	708964f277	Works for HFB + Delta	2025-01-30 15:17:29 +01:00
Mauricio Rodriguez-Mayorga	aa7f5e079a	Incl FD distrib occ	2025-01-30 13:45:05 +01:00
Mauricio Rodriguez-Mayorga	d0bdf0661e	TODO FD occupancies and chem pot	2025-01-29 23:03:54 +01:00
Mauricio Rodriguez-Mayorga	e105665f8e	Apparently golden-search works HF	2025-01-29 18:04:21 +01:00
Mauricio Rodriguez-Mayorga	94062e66cd	Todo golden-section search for mu	2025-01-29 15:52:04 +01:00
Mauricio Rodriguez-Mayorga	c85fa22a98	Incl. check conv R. TODO fix chem_pot	2025-01-29 14:12:00 +01:00
Mauricio Rodriguez-Mayorga	2cf4aa901b	Building R instead of MOM	2025-01-28 23:16:17 +01:00
Mauricio Rodriguez-Mayorga	f7b8a7ce4e	Added one space, it is doing MOM	2025-01-28 21:40:17 +01:00
Mauricio Rodriguez-Mayorga	f688dd6cec	Incl up to reshufle after MOM	2025-01-28 16:52:17 +01:00
Mauricio Rodriguez-Mayorga	fde7d42202	Starting chem pot	2025-01-27 16:52:08 +01:00
Mauricio Rodriguez-Mayorga	79fada93da	Starting Panomalous	2025-01-27 16:21:35 +01:00
Mauricio Rodriguez-Mayorga	cf1ad337e5	Starting HFB scf	2025-01-27 15:24:43 +01:00
Mauricio Rodriguez-Mayorga	12044b800d	Starting bogoliubov	2025-01-25 23:15:59 +01:00
Pierre-Francois Loos	251ff8fdfe	debug petros	2025-01-21 16:31:13 +01:00
Pierre-Francois Loos	7d63abee67	rCCD for Petros	2025-01-21 15:01:59 +01:00
Pierre-Francois Loos	ad1888b021	preparing BQuAcK for Mau	2025-01-20 11:27:36 +01:00
pfloos	0730247488	rename phLR -> phRLR	2024-12-19 10:03:40 +01:00
pfloos	10aa54e30a	rename ppLR -> ppRLR	2024-12-19 09:40:52 +01:00
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