Ole Schütt
3d0b1c90e6
Tests: Convert TEST_TYPES to matchers.py
2025-03-01 19:07:38 +01:00
Ole Schütt
2b6ea54d62
Format all input files
2023-12-18 22:41:19 +01:00
Juerg Hutter
c3608e6d9b
2nd/3rd functional derivatives for TDDFT forces: ( #3122 )
2023-11-21 18:01:17 +01:00
Frederick Stein
baad364192
Accelerate some of the regtests
2023-01-18 13:55:32 +01:00
Juerg Hutter
3150b46809
Adjust regtest ( #2206 )
...
* Start neighborlist patch
* Adjust regtest
2022-07-17 13:48:31 +02:00
Juerg Hutter
00065fbbfa
Optionally switch off ADMM XC correction in TDDFPT kernel ( #2205 )
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* GAPW_XC bug fix for linear response
* GAPW/GAPW_XC linear response refactoring
* Prettify and update regtests
* Remove filter and adjust regtest value
* Pretty
* Linear response for ADMM/GAPW
* TDDFT/ADMM/GAPW excitation energies. More regtests. Some refactoring.
* Merge with upstream
* Optionally switch off ADMM XC correction in TDDFPT kernel
2022-07-16 19:47:41 +02:00
Juerg Hutter
a938171505
TDDFT Forces (beta version) ( #1670 )
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* Excited state forces: input and flow logic
Collect all density matrix type routines into qs_density_matrices
TDDFPT with kernel = NONE
* TDA dipole moments
Kernel forces LSD
Triplet case (forces)
* Further work on TDDFPT forces (ADMM part)
* Hybrid functinal TDDFPT forces with regtests
* HFX/ADMM (ground state) TDDFT forces + regtests
HFX/ADMM kernel forces (w/o correction term) + regtests
* ADMM X correction TDA forces + regtests
* Towards xTB/sTDA forces + regtests
* TB excited state dipoles
* xTB/sTDA excited state dipoles + regtests
* xTB/sTDA Ewald forces + regtests
* HFX/ADMM functional simplifications, many new regtests
* Hybrid functionals polarizability tests activated
* Resolve merge conflicts
Reduce regtest times
* Merge codes Harris forces and TDDFT forces
2021-10-11 18:13:50 +02:00
