1448 Commits

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Author	SHA1	Message	Date
lburth	12a87a9f45	debugging	2025-04-02 16:09:42 +02:00
Loris Burth	f3127f4300	debugging	2025-04-02 16:05:15 +02:00
Loris Burth	9dfa4e6531	debugging	2025-04-02 15:59:20 +02:00
Loris Burth	8a3c738135	avoid matmul nesting with large matrices	2025-04-02 15:50:31 +02:00
Loris Burth	c879a461b6	debugging	2025-04-02 15:42:39 +02:00
Loris Burth	3d3807dc34	small bug fix	2025-04-02 15:34:49 +02:00
Loris Burth	9b663eeca6	First go for fully complex RG0W0	2025-04-02 10:45:46 +02:00
Loris Burth	cdf6f5ecf2	WIP: Implement fully complex G0W0	2025-03-31 17:49:25 +02:00
Loris Burth	ebbd1df3cc	print adapts	2025-03-31 15:15:55 +02:00
Loris Burth	d080e7118f	minor change	2025-03-31 14:37:41 +02:00
Loris Burth	a5e799ca98	bug fix	2025-03-31 14:25:04 +02:00
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
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
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
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
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
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
Loris Burth	39a06a137d	fixed geom and printcRG0W0	2025-03-25 13:38:10 +01:00
Loris Burth	8c7b3ad994	fix cRHF print	2025-03-21 11:15:59 +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
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