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cp2k/tests/QS/regtest-debug-3
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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_B88_mixcl.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_B88_mixcl_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_B88_mixcl_TC.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_B88_mixcl_TC_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_HSE06.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_HSE06_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_mgga_VV3_mixcl.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_mgga_VV3_mixcl_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0TC.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0TC_admm.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0TC_LRC.inp TDDFT Forces (beta version) (#1670) 2021-10-11 18:13:50 +02:00
h2o_pbe0TC_LRC_admm.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