1951 commits

Author	SHA1	Message	Date
edoapra	372b90c179	test for ma basis	2026-04-30 14:08:04 -07:00
edoapra	4346d345fa	elpa fix	2026-02-27 09:41:39 -08:00
edoapra	601121de40	output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 [ci skip]	2026-01-28 13:30:16 -08:00
edoapra	a897e7df69	output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32 [ci skip]	2026-01-28 09:39:00 -08:00
edoapra	e1ec4c9347	output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32	2026-01-27 14:25:12 -08:00
edoapra	49f80216d7	output update after bug fix 731c5e6cac9b4d7dd3e929842a6809b5eac4fd32	2026-01-26 17:18:36 -08:00
edoapra	7730a9fc84	update including zn bare ecps [ci skip]	2026-01-02 16:38:59 -08:00
edoapra	8a1ca0bf10	update	2025-12-22 16:18:10 -08:00
edoapra	f8cdefe6c8	update	2025-12-22 16:17:57 -08:00
edoapra	74f039ce66	update	2025-12-19 17:28:39 -08:00
edoapra	1a64daaef4	added more tests	2025-12-19 17:27:47 -08:00
edoapra	804deccd42	added sync to fix I/O for md runs	2025-12-10 16:51:08 -08:00
rpseng	7059805452	Add missing ks flag.	2025-12-09 12:49:35 -08:00
edoapra	2591be7645	QA input [ci skip]	2025-11-06 17:34:30 -08:00
edoapra	716edad040	replaced p2ta-vem with p2ta-vem-ri [ci skip]	2025-11-06 10:33:11 -08:00
edoapra	d04543e207	move up md tests [ci skip]	2025-11-05 18:14:21 -08:00
edoapra	9e3de66af5	more details when input not found [ci skip]	2025-11-05 09:21:02 -08:00
edoapra	15c04b0887	added more md tests	2025-11-03 14:30:20 -08:00
edoapra	3349493eff	update	2025-11-03 14:28:22 -08:00
edoapra	130992195a	skip analyzing GW output for task BSE	2025-10-17 13:24:40 -07:00
edoapra	f7b486c3fd	output update	2025-10-17 13:24:40 -07:00
Daniel Mejia-Rodriguez	76e1cdd6d1	Add correct gw_openshell.nw	2025-10-17 13:24:39 -07:00
Daniel Mejia-Rodriguez	aaccf3f9c3	Update GW QA and add BSE QA	2025-10-17 13:24:38 -07:00
edoapra	a74ae3807c	rt_tddft dplot test	2025-09-25 12:59:50 -07:00
edoapra	568f126ebe	improved numerics [ci skip]	2025-09-22 16:54:49 -07:00
edoapra	9dc56a57b8	update after 646b18149b [ci skip]	2025-09-18 16:27:46 -07:00
edoapra	b6dd5bb7ac	potcorr [true|false]	2025-08-26 17:48:53 -07:00
edoapra	8f2e409feb	cosmo optimization test	2025-08-21 14:52:51 -07:00
rpseng	8bc001d2fb	Skip potential correction in auto test.	2025-08-21 14:52:40 -07:00
edoapra	3f262e414a	added libxc cf22d tests [ci skip]	2025-08-21 14:38:43 -07:00
edoapra	ad5d4bb3b1	ecp frequencies	2025-05-23 18:50:26 -07:00
edoapra	b1252d2b16	update	2025-05-19 10:56:35 -07:00
edoapra	46843b4237	single task operation	2025-05-19 09:45:03 -07:00
Apra, Edoardo	6997be9d48	simplify start to avoid reusing drv.hess	2025-04-25 10:12:51 -07:00
edoapra	650d504b25	update	2025-04-15 10:44:54 -07:00
Hubertus van Dam	43228a22b4	Fix for "too many open files error"	2025-04-09 09:39:29 +02:00
edoapra	341549bce4	open-shell test for r2scanl	2025-01-22 15:03:22 -08:00
edoapra	b5411f22f7	open-shell test for r2scan	2025-01-20 16:50:52 -08:00
edoapra	b0115b606a	input simplified	2025-01-16 17:35:25 -08:00
Jochen Autschbach	c2d6726bc2	IBO localization code improvements ... added output IAO-based atomic charges and header for IBO table. relevant QA tests were updated. streamlined the code so the IAOs (and minimal basis) are not recreated for virtuals localization when they are already available from a localization of occupied orbitals for a given spin.	2025-01-16 16:49:20 -05:00
Jochen Autschbach	eb3fbd9d4d	Bugfix for energies of virtual Pipek-Mezey (PM) localized orbitals ... Added new test for PM localization and updated existing test output. There were also minor changes in the setup of the Boys localization in the driver routine to render the use of movecs spin component 1 explicit.	2025-01-16 10:02:31 -05:00
edoapra	ee359caa2a	bsse spodft [ci skip]	2024-11-23 09:26:05 -08:00
edoapra	ad55d487e6	fix for https://github.com/nwchemgit/nwchem/issues/1049	2024-11-22 17:14:07 -08:00
edoapra	fb823f1592	vem opt removed	2024-11-11 12:42:11 -08:00
edoapra	329eb1eb26	remove vem tddft optimization tests [ci skip]	2024-11-07 17:02:23 -08:00
edoapra	7f01184b62	update	2024-11-07 16:23:50 -08:00
edoapra	8981c9564a	flang-new-20 segfault fixed by https://github.com/llvm/llvm-project/pull/111454	2024-11-06 17:48:20 -08:00
edoapra	f3a82e9dcb	print VEM gradients	2024-10-18 13:50:11 -07:00
edoapra	68dc39d522	reproducer for https://github.com/nwchemgit/nwchem/issues/1030	2024-10-18 10:07:42 -07:00
edoapra	1976681a25	fix for VEM optimization issue https://github.com/nwchemgit/nwchem/issues/1030	2024-10-17 16:15:09 -07:00