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Author	SHA1	Message	Date
Loris Burth	fb284a1996	random commit	2025-04-22 15:58:07 +02:00
Loris Burth	6923346123	fixed bug in C2H2X.xyz file	2025-04-22 15:56:21 +02:00
lburth	b806fd5b56	rm possible diverging files	2025-04-22 11:25:54 +02:00
lburth	57f3988319	added submission scripts	2025-04-22 11:24:28 +02:00
Loris Burth	26aab74724	more CAP data and adapted reading routines for use of a working dir	2025-04-22 11:21:49 +02:00
Loris Burth	4fe5be29bf	Added cap data and integrals for C2H2 and CO2	2025-04-22 10:52:14 +02:00
Loris Burth	c8ff6507ab	rm debug print	2025-04-17 14:44:44 +02:00
Loris Burth	abb499d779	datatype fixed for trace	2025-04-17 14:41:43 +02:00
Loris Burth	248bd930e3	debugging	2025-04-17 14:00:33 +02:00
Loris Burth	f84da77244	bug fixes and rm error in linear solve	2025-04-17 09:56:12 +02:00
Loris Burth	cdc1c25351	first qsGW version + cleaner data allocation to avoid warnings	2025-04-16 17:54:18 +02:00
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