comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-28 22:25:32 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/tests/QS/regtest-debug-4
History
Exact
Juerg Hutter a938171505
TDDFT Forces (beta version) (#1670) 
* 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
..
h2o_dip01.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip02.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip03.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip04.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip05.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip06.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip06a.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip07.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip08.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip09.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip10.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip11.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_dip11b.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
TEST_FILES TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00