1465 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Loris Burth	f7df08e82d	small print changes	2025-04-16 14:48:50 +02:00
Loris Burth	87213574bd	some print changes	2025-04-16 13:29:01 +02:00
Loris Burth	fcfcec6f43	changed DIIS extrapolation	2025-04-15 16:18:55 +02:00
Loris Burth	7e10d0a01d	changed DIIS extrapolation	2025-04-15 16:17:42 +02:00
Loris Burth	78dea2819a	bug fix in complex evGW	2025-04-15 15:05:22 +02:00
lburth	0130c68d4e	typo fix	2025-04-15 11:31:49 +02:00
Loris Burth	32c0efb45c	fixed root search in complex evGW	2025-04-15 10:57:03 +02:00
Loris Burth	d051302107	complex linearized evGW@cRHF	2025-04-15 10:20:26 +02:00
Loris Burth	9f12b41723	debugged g0f2	2025-04-14 14:30:55 +02:00
Loris Burth	342d3712bb	debugging g0f2	2025-04-14 14:07:18 +02:00
Loris Burth	8c2effe214	debugging	2025-04-14 11:37:34 +02:00
Loris Burth	275de5f98e	init plot complex greens function	2025-04-14 11:30:00 +02:00
Loris Burth	0cc85b40b0	plot self energy	2025-04-07 13:51:39 +02:00
Loris Burth	8e057060e6	fixed root real part in complex root search of G0W0	2025-04-03 20:56:58 +02:00
Loris Burth	99f26ceca3	Added root search for full complex RG0W0	2025-04-03 17:13:49 +02:00
Loris Burth	6dbaa0c2d1	fully complex G0W0 consistent with real one	2025-04-03 15:58:41 +02:00
Loris Burth	7d81113730	removed unnecessary sort	2025-04-02 20:00:56 +02:00
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