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Author	SHA1	Message	Date
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
Loris Burth	d051302107	complex linearized evGW@cRHF	2025-04-15 10:20:26 +02:00
Pierre-Francois Loos	ccc32dace0	Update README.md	2025-04-14 21:49:01 +02:00
Pierre-Francois Loos	a4c422fe39	Update README.md	2025-04-14 21:48:20 +02:00
Pierre-Francois Loos	500ad141f6	Update README.md	2025-04-14 21:46:28 +02:00
Pierre-Francois Loos	acf65597ec	Update README.md	2025-04-14 21:45:08 +02:00
Pierre-Francois Loos	9234df0e10	Update README.md	2025-04-14 21:42:49 +02:00
Pierre-Francois Loos	f4e5baa8dc	Merge branch 'master' of github.com:pfloos/QuAcK	2025-04-14 15:27:54 +02:00
Pierre-Francois Loos	ee8299a5f6	clean up in AOtoMO	2025-04-14 15:27:47 +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
Antoine MARIE	095695ab6b	trying to solve problem	2025-04-05 17:29:13 +02:00
Pierre-Francois Loos	e1cddba6c3	corrections in GParquet self-energy	2025-04-04 09:54:02 +02:00
Pierre-Francois Loos	deee1061c9	remove long lines	2025-04-04 09:23:05 +02:00
pfloos	8213c47615	DIIS in parquet 1b with more printing	2025-04-03 22:19:01 +02:00
pfloos	a168d1be34	diis for one-body part in RParquet	2025-04-03 22:06:07 +02:00
pfloos	fff8fd71ec	tracking memory usage in RParquet	2025-04-03 21:47:28 +02:00
Loris Burth	8e057060e6	fixed root real part in complex root search of G0W0	2025-04-03 20:56:58 +02:00
pfloos	e967e12bfb	improve convergence by removing silly reset to zero	2025-04-03 18:11:24 +02:00
Antoine MARIE	c20aba0c5e	fix	2025-04-03 17:32:29 +02:00
Antoine MARIE	100357747b	more openMP	2025-04-03 17:26:35 +02:00
pfloos	8002e021fd	modify print in parquet	2025-04-03 17:23:28 +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
Antoine MARIE	e39c90723a	correct SCF loop in RHF	2025-04-03 15:53:19 +02:00
Antoine MARIE	992c65b497	restricted self energy done	2025-04-03 15:50:31 +02:00
Antoine MARIE	bf35de22d7	ok with pp self-energy	2025-04-03 13:51:28 +02:00
Loris Burth	7d81113730	removed unnecessary sort	2025-04-02 20:00:56 +02:00