9 commits

Author	SHA1	Message	Date
Juerg Hutter	467dd45610	Native implementation for xTB spin polarisation (#5611)	2026-07-22 09:57:20 +02:00
Ole Schütt	3d0b1c90e6	Tests: Convert TEST_TYPES to matchers.py	2025-03-01 19:07:38 +01:00
Matthias Krack	f76adaefd7	Indent @-directives and set them upercase	2024-01-16 16:23:54 +01:00
Ole Schütt	2b6ea54d62	Format all input files	2023-12-18 22:41:19 +01:00
Frederick Stein	0ea91c6b73	Accelerate more tests	2023-01-19 16:45:27 +01:00
Frederick Stein	baad364192	Accelerate some of the regtests	2023-01-18 13:55:32 +01:00
Juerg Hutter	b6737578d1	New scheme to allow for extended local basis set in GAPW (#2503) ... * GAPW Refactoring: soft basis moved to container get_qs_kind has no longer special access to the basis * GAPW: Introduce one-center basis set (used to be equ. orb basis). * GAPW one center basis set generalization Disentangle projector and basis set information * Intermediate refactoring of GAPW basis generation and projector setup * Rebase to master version (pointer changes) * Node count (comment out for the moment) * New scheme to allow for extended local basis set in GAPW * Pretty * Pretty and license header * Regtests for ext basis GAPW	2023-01-16 12:11:44 +01:00
Juerg Hutter	bb1178b0dd	More tests on GAPW Linres (#2377) ... Fix initialization bug with TDDFPT forces as property	2022-10-27 16:23:50 +02:00
Juerg Hutter	10874d4d35	GAPW ADMM Linres: bugfixes (#2371) ... * Bug fix for GAPW xc 2nd derivatives (GGA) * Bug fix GAPW ADMM linres Kernel, add regtests * Pretty * Adjust regtests * Speedup regtests	2022-10-25 20:29:49 +02:00