Ole Schütt
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3d0b1c90e6
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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Ole Schütt
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2b6ea54d62
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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Juerg Hutter
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c3608e6d9b
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2nd/3rd functional derivatives for TDDFT forces: (#3122)
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2023-11-21 18:01:17 +01:00 |
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abussy
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7d56303975
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TDDFPT| fix HFX energy and forces
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2022-04-15 19:13:19 +02:00 |
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Ole Schütt
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f7cb039ec2
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Adjust tolerance of QS/regtest-debug-5/h2o_dip20.inp
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2021-12-30 18:36:46 +01:00 |
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annahehn
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67d8c603b1
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Keyword to enable explicit switching off of sTDA exchange (#1805)
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2021-12-15 14:13:14 +01:00 |
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Fabian Belleflamme
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ffa6531213
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EC| Add print section for EC properties
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2021-12-07 14:59:02 +01:00 |
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Juerg Hutter
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e840aa2a81
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Dipole moments (non periodic) for Harris functionals (#1720)
* Harris Functional bug fix for dipole moments and regtests
* Update regtest (speed)
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2021-11-02 11:45:26 +01:00 |
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Juerg Hutter
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58d4ebbf8c
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Adjust regtest (#1675)
* Initial guess xTB
* xTB: undo changes
* Adjust regtest accuracy
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2021-10-13 15:35:45 +02:00 |
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Juerg Hutter
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81a1f6d95a
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Ajust regtests and coding conventions (#1673)
* Initial guess xTB
* xTB: undo changes
* Adjust regtests and conventions
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2021-10-12 18:53:18 +02:00 |
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Juerg Hutter
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a938171505
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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
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2021-10-11 18:13:50 +02:00 |
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