26305 commits

Author	SHA1	Message	Date
edoapra	282210a518	cmake fix	2025-10-24 11:49:17 -07:00
edoapra	5f9656e8fa	fix uninitialized data ... to avoid segfaults on fedora 43/aarch64	2025-10-24 11:17:26 -07:00
edoapra	4c316d2802	cmake versions	2025-10-23 21:17:48 -07:00
edoapra	346cecc2c4	cmake versions	2025-10-23 16:12:50 -07:00
edoapra	ea2c1a5648	cmake 3.26 for scalapack	2025-10-23 13:32:52 -07:00
edoapra	1526fe2df8	flang FOPTIMIZE and FDEBUG	2025-10-22 13:23:24 -07:00
edoapra	86c20a5d29	cmake fix	2025-10-22 13:23:23 -07:00
edoapra	9d29c9aaa2	freebsd	2025-10-22 13:23:23 -07:00
edoapra	c25a7bb553	open shell fix	2025-10-21 09:56:15 -07:00
Daniel Mejia-Rodriguez	2dcafd0a02	Change cmake detection logic	2025-10-21 00:36:17 -07:00
Daniel Mejia-Rodriguez	a51bf4fce5	Add CT metrics to LR-TDDFT output	2025-10-21 00:35:30 -07:00
Daniel Mejia-Rodriguez	782fe6ae93	BSE bug fixes	2025-10-21 00:34:25 -07:00
Daniel Mejia-Rodriguez	2e878a61d6	Remove directories	2025-10-21 00:32:43 -07:00
Daniel Mejia-Rodriguez	01f8b47d2b	Bug fix in int_qdr_ga	2025-10-20 22:47:13 -07:00
Daniel Mejia-Rodriguez	02b5b77afc	Correct size for W, KW, and MKW	2025-10-17 13:24:44 -07:00
Daniel Mejia-Rodriguez	ffc53b74ae	Remove bse_dipole.F	2025-10-17 13:24:44 -07:00
edoapra	59c378332d	clean removes build & install	2025-10-17 13:24:43 -07:00
edoapra	051956a617	added ga_zero and ga_sync	2025-10-17 13:24:43 -07:00
Daniel Mejia-Rodriguez	e4b30e0d66	Update GW defaults	2025-10-17 13:24:38 -07:00
Daniel Mejia-Rodriguez	def292c26f	Update GW defaults	2025-10-17 13:24:37 -07:00
Daniel Mejia-Rodriguez	599851aa9e	Print only the lowest nroots diagonals	2025-10-17 13:24:37 -07:00
edoapra	543d01e9bf	fix	2025-10-17 13:24:36 -07:00
edoapra	1f6581f987	fix	2025-10-17 13:24:36 -07:00
Daniel Mejia-Rodriguez	951fcf9ed5	Changes from deception	2025-10-17 13:24:35 -07:00
edoapra	88bf1db464	added USES_BLAS	2025-10-17 13:24:35 -07:00
edoapra	bde0d2ece6	fix linear algebra calls	2025-10-17 13:24:35 -07:00
edoapra	3df06cd8e4	fix makefile	2025-10-17 13:24:34 -07:00
Daniel Mejia-Rodriguez	8853898834	Increase maximum number of Newton steps	2025-10-17 13:24:34 -07:00
Daniel Mejia-Rodriguez	a94cd1ecdb	Use DSYRK instead of DGEMM	2025-10-17 13:24:33 -07:00
Daniel Mejia-Rodriguez	edb236eba2	Try to stabilize NCAP	2025-10-17 13:24:33 -07:00
Daniel Mejia-Rodriguez	b13e8b91c6	Updates to OSCSTR	2025-10-17 13:24:32 -07:00
Daniel Mejia-Rodriguez	a39f8e4e36	Add energy window restriction to trials	2025-10-17 13:24:32 -07:00
Daniel Mejia-Rodriguez	6f9a0a8248	<S2> calculation for Davidson	2025-10-17 13:24:31 -07:00
Daniel Mejia-Rodriguez	48ae7c3cb8	Destroy GA at the end	2025-10-17 13:24:31 -07:00
Daniel Mejia-Rodriguez	2b70437433	Remove junk files	2025-10-17 13:24:30 -07:00
Daniel Mejia-Rodriguez	053689f313	Avoid patch operations as much as possible	2025-10-17 13:24:30 -07:00
Daniel Mejia-Rodriguez	f1c1cc549a	Remove junk	2025-10-17 13:24:30 -07:00
Daniel Mejia-Rodriguez	a5a9ea348b	Bug fix in ma_print	2025-10-17 13:24:29 -07:00
Daniel Mejia-Rodriguez	396fd02972	BSE K-davidson	2025-10-17 13:24:29 -07:00
Daniel Mejia-Rodriguez	00583977fa	BSE open-shell	2025-10-17 13:24:28 -07:00
Daniel Mejia-Rodriguez	5efbdff343	NCAPR	2025-10-17 13:24:28 -07:00
Daniel Mejia-Rodriguez	0952071094	Parallel BSE bug fixes	2025-10-17 13:24:27 -07:00
Daniel Mejia-Rodriguez	0c760c0ef2	Change indexing of MO ERIs	2025-10-17 13:24:27 -07:00
Daniel Mejia-Rodriguez	ca338cc391	TDA, printing	2025-10-17 13:24:26 -07:00
Daniel Mejia-Rodriguez	1cbb583c2d	CS singlet	2025-10-17 13:24:26 -07:00
Daniel Mejia-Rodriguez	3c22431c69	Finish skeleton	2025-10-17 13:24:25 -07:00
Daniel Mejia-Rodriguez	30f0c73eed	Complete first skeleton	2025-10-17 13:24:25 -07:00
Daniel Mejia-Rodriguez	e74b2e5920	Start BSE branch	2025-10-17 13:24:21 -07:00
Edoardo Aprà	ad43c0dd74	remove debug output for ga_distribution call ... Comment out debug write statements for distribution.	2025-10-17 05:17:18 -07:00
edoapra	ba4f82b0df	local ga_put for dipole and quadrupole ... could be replaced by ga_access	2025-10-16 11:57:39 -07:00