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Author	SHA1	Message	Date
Loris Burth	8502661ccf	fixed sigma print	2025-03-31 14:21:00 +02:00
lburth	e9bc343422	minor change	2025-03-31 13:33:30 +02:00
Loris Burth	45a372cf6b	Debuggin complex G0F2	2025-03-31 11:01:56 +02:00
Loris Burth	d742e16a6d	cap integral added	2025-03-28 10:58:05 +01:00
lburth	ceb3cbcfb0	added precomputed cap integrals	2025-03-28 10:41:52 +01:00
pfloos	1c279e528e	small modifs in GParquet	2025-03-27 22:25:49 +01:00
Loris Burth	88c835ae2a	fixed buggy computation in root search of Z	2025-03-27 18:13:08 +01:00
Loris Burth	68655f9c64	bug fixed in complex G0F2 Root search	2025-03-27 18:02:17 +01:00
Loris Burth	d49b293c36	added linearization for complex G0F2, does not work yet	2025-03-27 17:39:08 +01:00
Loris Burth	f4fd58f521	Added CAP integral for aug-cc-pvtz+3s3p3d on N2X	2025-03-27 15:47:55 +01:00
Loris Burth	4a1c2a8764	removed debug print	2025-03-27 15:43:41 +01:00
Loris Burth	931573740a	fixed typo in routine name	2025-03-27 15:39:50 +01:00
Loris Burth	8ceaecd4d7	first buggy version of complex G0F2	2025-03-27 15:35:13 +01:00
Pierre-Francois Loos	ea26528afc	diis on Phis	2025-03-27 11:14:13 +01:00
Loris Burth	35c2864ea7	free memory in PyDuck	2025-03-27 10:59:07 +01:00
Loris Burth	a8d89aa933	undid sign change	2025-03-27 10:58:47 +01:00
Loris Burth	da65737cc0	sign error in imaginary part of Z	2025-03-27 10:34:26 +01:00
Antoine MARIE	b3178e8a08	saving work	2025-03-27 10:07:36 +01:00
Antoine MARIE	3ddb7802a3	spin adaptation and refactoring done	2025-03-27 09:58:01 +01:00
Antoine MARIE	9c923dfcb3	Merge branch 'master' of github.com:pfloos/QuAcK	2025-03-26 22:48:54 +01:00
Antoine MARIE	9a571c5b10	saving work but still not debug	2025-03-26 22:47:31 +01:00
pfloos	3c694d779a	remove eomgw	2025-03-26 21:14:56 +01:00
Loris Burth	e2ad7d7bd2	removed unnec print	2025-03-26 19:33:09 +01:00
Loris Burth	6d878d7a65	added complex aotomo routines	2025-03-26 19:13:31 +01:00
Loris Burth	a7d94e8193	added crhf options and methods	2025-03-26 19:06:21 +01:00
pfloos	65a84fcb5b	remove unnecessary files	2025-03-26 17:24:49 +01:00
pfloos	7e1ea324b7	trying to fix tests	2025-03-26 17:14:52 +01:00
Antoine MARIE	ae2fd5c9ab	Merge branch 'master' of github.com:pfloos/QuAcK	2025-03-26 16:19:33 +01:00
Antoine MARIE	b3859c7446	saving work but not fully debugged yet	2025-03-26 16:19:23 +01:00
pfloos	bf95acc34b	include parquet method in UQuAcK	2025-03-26 15:49:16 +01:00
Loris Burth	d59278987e	memory freeing	2025-03-26 15:02:58 +01:00
Loris Burth	541181594d	root search for cG0F2	2025-03-26 12:32:36 +01:00
Loris Burth	ed7957600c	Print functions and memory allocation for complex/real methods	2025-03-26 11:01:02 +01:00
Antoine MARIE	d9fa986edb	spin orbital parquet converging !	2025-03-26 11:00:33 +01:00
Antoine MARIE	767257d107	spin orbital parquet converging !	2025-03-26 10:52:23 +01:00
Antoine MARIE	0b56a1a94c	Merge branch 'master' of github.com:pfloos/QuAcK	2025-03-25 17:20:11 +01:00
Antoine MARIE	9d8b33dbea	refactor in progress	2025-03-25 17:20:02 +01:00
Loris Burth	13dd8937c1	corrected N2X geom	2025-03-25 16:24:06 +01:00
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