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Author	SHA1	Message	Date
lburth	34e872d0cc	skipping cap-calculation, if no cap data is provided	2025-05-02 16:02:32 +02:00
Loris Burth	9063eb7a77	bug fix (forgot orthogonalization)	2025-04-30 19:17:40 +02:00
lburth	1dd74119ca	Merge branch 'master' of github.com:pfloos/QuAcK	2025-04-30 16:14:43 +02:00
lburth	3d8ad6661c	rm unnecessary files	2025-04-30 16:14:36 +02:00
Loris Burth	9d86ea87ee	bug fix for no CAP	2025-04-30 15:08:38 +02:00
lburth	f6d2322204	Merge branch 'master' of github.com:pfloos/QuAcK	2025-04-30 11:34:14 +02:00
lburth	8c747ae9a1	cleaned cap things	2025-04-30 11:34:06 +02:00
Loris Burth	6e034cc9a6	fixed spelling in pring	2025-04-30 11:08:28 +02:00
Loris Burth	95dc377107	print for cap eta in output	2025-04-30 11:02:11 +02:00
Loris Burth	53eb2cdd5d	removed tmp files from git index	2025-04-29 19:14:09 +02:00
Loris Burth	3abd38978b	fixed GF regularization	2025-04-29 19:12:22 +02:00
lburth	6755b49609	changed flow param in cmplx ev methods to same as in qs (500)	2025-04-29 15:39:14 +02:00
lburth	118631ddce	fixed options	2025-04-29 15:09:33 +02:00
lburth	795a9dec4c	Merge branch 'master' of github.com:pfloos/QuAcK	2025-04-29 15:04:30 +02:00
lburth	ea158cb8a7	fixed options file	2025-04-29 14:59:51 +02:00
Pierre-Francois Loos	d6c4f5db64	Merge pull request #14 from lburth/master ... CAP implementation	2025-04-29 14:48:31 +02:00
Loris Burth	92089b21dc	merge conflicts and bug fixing	2025-04-29 14:43:06 +02:00
Loris Burth	03d04a239a	merge conflicts	2025-04-29 14:09:29 +02:00
Loris Burth	202a31fedb	reset flow value	2025-04-26 19:00:20 +02:00
Loris Burth	de7fc0a1f3	changed value for flow	2025-04-26 17:36:47 +02:00
Loris Burth	291153e162	complex qsGF2 with(out) reg	2025-04-24 20:23:59 +02:00
Loris Burth	cb647905cc	regularization for complex GF2 self energy diag	2025-04-24 18:06:32 +02:00
Loris Burth	9a39e67a3b	complex evGF2 (without SRG sofar)	2025-04-24 16:37:45 +02:00
Loris Burth	d6e25e67f0	bug fix in self energy and parallelisation of self energy	2025-04-23 15:05:25 +02:00
Antoine MARIE	09051226de	GW alternatif	2025-04-23 14:19:29 +02:00
Loris Burth	179a0835b3	Added SRG for complex GW methods	2025-04-22 19:58:53 +02:00
lburth	62f331af9e	blub	2025-04-22 16:04:31 +02:00
lburth	b4c30ec894	submission scripts	2025-04-22 16:00:39 +02:00
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
Antoine MARIE	921902962b	trying a sanity check	2025-04-21 14:56:27 +02:00
Antoine MARIE	c3d222ee26	saving work in ghf	2025-04-17 15:03:45 +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
Antoine MARIE	0873effb64	Merge branch 'master' of github.com:pfloos/QuAcK	2025-04-15 15:55:32 +02:00
Antoine MARIE	1d316f0fd2	ok with pp self-energy, eh self-energy still giving crazy results	2025-04-15 15:55:24 +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