Ole Schütt
3d0b1c90e6
Tests: Convert TEST_TYPES to matchers.py
2025-03-01 19:07:38 +01:00
Matthias Krack
a1add34e4d
Accelerate slow tests; add debug tags in output
2024-01-26 13:38:30 +01:00
Ole Schütt
2b6ea54d62
Format all input files
2023-12-18 22:41:19 +01:00
Juerg Hutter
ad7b276f2d
New default settings for regtesting with DEBUG ( #2889 )
2023-08-02 15:16:24 +02:00
Juerg Hutter
8205297061
Intrinsic Atomic Orbitals (G. Knizia JCTC 9 4834 (2013) ( #2707 )
2023-04-04 12:12:01 +02:00
Juerg Hutter
cf9aaa3c27
ADDED_MOS for EC with MO response solver, some regtests for TDDFPT GAP… ( #2673 )
2023-03-10 14:25:02 +01:00
Juerg Hutter
e5cb9aef00
Bug fix for atomic 2nd and 3rd derivatives of XC GGA functionals ( #2667 )
2023-03-09 16:05:12 +01:00
Juerg Hutter
9ee8bdf25f
Regtests for TDDFPT GAPW forces ( #2636 )
2023-02-27 17:14:21 +01:00
Juerg Hutter
26d600e12b
Select DOF for finite difference debugging (dipole and force) ( #2630 )
2023-02-24 23:41:13 +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
cea20fb160
GAPW: towards response and TDDFT forces ( #2345 )
...
* TDDFT RHS of CPHF equation using GAPW
Refectoring of ks_ref_potential and exstate_type
* TDDFT GAPW forces: RHS CPHF and direct forces
* Further GAPW/TDDFT Gradient terms
ADMM Slater X correction
* Update to new pointer scheme
* Remove duplicated code and debug statements
* Pretty
* update data
* Deallocate PW structure from qs_vxc in ks_reference
* Get rid of memory leaks
* rebase
2022-10-13 17:06:19 +02:00
