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Author	SHA1	Message	Date
Loris Burth	a7e5bb1857	bugs fixed complex G0F2	2025-03-25 16:23:27 +01:00
Loris Burth	0ed01dc905	added complex G0F2	2025-03-25 15:36:04 +01:00
Loris Burth	738cdde624	added cG0F2	2025-03-25 15:34:14 +01:00
Pierre-Francois Loos	e40af1b54e	fix read of dipole integrals	2025-03-25 14:54:23 +01:00
Loris Burth	39a06a137d	fixed geom and printcRG0W0	2025-03-25 13:38:10 +01:00
Pierre-Francois Loos	1e0ed28f67	DIIS in parquet - working on it	2025-03-25 10:31:17 +01:00
Antoine MARIE	86c42b7001	ok with spin adaptation	2025-03-24 23:24:59 +01:00
Antoine MARIE	e0fe498b51	spin adaptation checked up to screened integrals, ie iteration 3	2025-03-24 21:21:44 +01:00
Antoine MARIE	36685fcc73	starting work on G Parquet	2025-03-22 17:20:56 +01:00
Pierre-Francois Loos	45fc92b764	time for GParquet	2025-03-21 11:46:15 +01:00
Pierre-Francois Loos	ec676b7025	convergence issue?	2025-03-21 11:32:20 +01:00
Loris Burth	8c7b3ad994	fix cRHF print	2025-03-21 11:15:59 +01:00
Antoine MARIE	806343007a	ok with build gamma	2025-03-21 11:00:23 +01:00
Pierre-Francois Loos	5a8afe1739	to be done -> rho vs Gam	2025-03-21 10:04:17 +01:00
Pierre-Francois Loos	9b15b34e4a	removing initial useless RPA	2025-03-21 09:48:10 +01:00
pfloos	a0de15240f	modifs in parquet for Antoine	2025-03-20 22:29:07 +01:00
Loris Burth	ef50c07685	Fixed unit bug	2025-03-20 18:16:39 +01:00
Loris Burth	6755e7f365	load pyopencap only if needed	2025-03-20 17:41:41 +01:00
Loris Burth	ff9c408f0e	Modification in data passing	2025-03-20 17:40:47 +01:00
Antoine MARIE	4e7ce9dbb4	update Parquet	2025-03-20 16:27:04 +01:00
Loris Burth	c551853feb	Adjusted default methods and options	2025-03-20 09:53:27 +01:00
Loris Burth	51aa27222a	added cap onsets for convenience	2025-03-19 17:38:16 +01:00
Loris Burth	f936f64e96	Cap integrals + cG0W0@RHF done (not tested yet)	2025-03-19 17:01:35 +01:00
Loris Burth	45263e43ea	wip	2025-03-19 15:43:36 +01:00
Loris Burth	5b99b4e44b	wip	2025-03-19 15:42:12 +01:00
Loris Burth	c80aabeab6	wip : arrange basis set mess and make pyopencap work for bigger basis sets	2025-03-19 15:41:03 +01:00
Loris Burth	6f187c92ce	Debug basis normalization	2025-03-18 16:46:24 +01:00
Loris Burth	d7418ae352	G0W0 corrected with CAP	2025-03-18 15:46:32 +01:00
Loris Burth	8ab381ed27	G0W0 with CAP correction	2025-03-18 14:39:07 +01:00
Antoine MARIE	4774ab082a	documentation	2025-03-17 15:20:21 +01:00
Antoine MARIE	5dce53b5df	Merge branch 'master' of github.com:pfloos/QuAcK	2025-03-17 14:57:18 +01:00
Antoine MARIE	14318a2178	update on Parquet	2025-03-17 14:56:56 +01:00
Loris Burth	0b8e159b28	start cRG0W0	2025-03-14 09:50:54 +01:00
Loris Burth	9498174b75	removed wrong cap integrals	2025-03-13 15:28:17 +01:00
Loris Burth	211168ecb9	complex diis and cap integrals	2025-03-13 15:07:36 +01:00
Loris Burth	e7c837ada7	init cRG0W0	2025-03-11 14:24:57 +01:00
Loris Burth	2dd752b885	Cholesky for orthogonalization instead GS	2025-03-11 00:25:10 +01:00
Loris Burth	20fe1bc59a	First debugged version of cRHF	2025-03-10 14:46:56 +01:00
Loris Burth	06ef322a39	wip: debug orthogonalization	2025-03-06 15:16:18 +01:00
Loris Burth	0fd804d51b	debug: complex orthogonalization	2025-03-06 11:41:45 +01:00
Loris Burth	0db651d868	added sorted eigenvalues complex diag	2025-03-05 17:47:35 +01:00
Loris Burth	4e015ecd4d	wip: debug complex diagonalization	2025-03-05 12:22:07 +01:00
Loris Burth	0248f33cd2	wip : complex diis	2025-03-04 17:16:19 +01:00
Loris Burth	90426532fa	wip: complex_diis_extrapolation	2025-03-04 16:18:27 +01:00
Loris Burth	5e72d8ab0a	editing complex hartree ao basis	2025-03-04 15:11:39 +01:00
Loris Burth	587f897e81	complex diag implemented/wrapped	2025-03-04 15:05:20 +01:00
Loris Burth	6069b68bdf	start complex matrix diag	2025-03-04 14:04:03 +01:00
Loris Burth	685b0c5824	complex Hartree and exchange (does not work)	2025-03-04 10:38:55 +01:00
Loris Burth	569cdc2164	demo for Titou	2025-03-04 10:16:23 +01:00
pfloos	07c2846e38	comment unnecessary code	2025-02-22 21:48:55 +01:00