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Author	SHA1	Message	Date
pfloos	07c2846e38	comment unnecessary code	2025-02-22 21:48:55 +01:00
Pierre-Francois Loos	16321d98fc	Update README.md	2025-02-22 21:46:05 +01:00
Pierre-Francois Loos	d80f1760d3	Update README.md	2025-02-22 21:45:34 +01:00
Antoine MARIE	10e8b9c885	fix merge conflict	2025-02-21 16:00:57 +01:00
Antoine MARIE	3207b3b583	working on Parquet structure	2025-02-21 15:59:50 +01:00
Pierre-Francois Loos	3425e51a03	Merge pull request #13 from marm314/master ... HFB SCF	2025-02-12 22:52:52 +01:00
Mauricio Rodriguez-Mayorga	8c9188fca0	Merge branch 'master' of github.com:pfloos/QuAcK	2025-02-12 22:48:11 +01:00
Mauricio Rodriguez-Mayorga	af8492cead	Updated methods.default and options.default	2025-02-12 22:46:56 +01:00
Pierre-Francois Loos	810ab896d2	Merge pull request #12 from marm314/master ... HFB SCF	2025-02-12 22:12:31 +01:00
Mauricio Rodriguez-Mayorga	acb50fe994	Merge branch 'master' of github.com:pfloos/QuAcK	2025-02-12 22:06:17 +01:00
Mauricio Rodriguez-Mayorga	bc56e7f88e	eHF is intent_in	2025-02-12 22:04:18 +01:00
Antoine MARIE	7488f0c845	Merge branch 'master' of https://github.com/pfloos/QuAcK	2025-02-10 20:16:09 +01:00
Antoine MARIE	a64848adbe	update xyz file	2025-02-10 20:10:23 +01:00
Mauricio Rodriguez-Mayorga	539009a05b	Removed unused test	2025-02-07 10:20:20 +01:00
Mauricio Rodriguez-Mayorga	799d44324f	Solved RESTART reading bug	2025-02-06 22:41:35 +01:00
Mauricio Rodriguez-Mayorga	1f8757afb6	Fixed silly bug search chem_pot done N2	2025-02-06 16:32:08 +01:00
Mauricio Rodriguez-Mayorga	de42425683	Allow restart in HFB	2025-02-06 14:52:12 +01:00
Mauricio Rodriguez-Mayorga	2b8c9c8bd2	Allow HF chem_pot init	2025-02-04 16:58:22 +01:00
Mauricio Rodriguez-Mayorga	502517b165	Ignore calcs files	2025-02-04 15:07:46 +01:00
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