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EC| Variational Density-Corrected DFT (DFT) #2322

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Merged
fstein93 merged 3 commits into from
Oct 5, 2022
Merged

EC| Variational Density-Corrected DFT (DFT) #2322

fstein93 merged 3 commits into from
Oct 5, 2022

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@fbelle fbelle commented Oct 4, 2022 •
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  • Variational formulation of density-corrected DFT (DC-DFT)
  • DC-DFT forces and stress tensor available for LDA/GGA/mGGA/Hybrids/HFX/ADMM
  • Enabled with "DFT&ENERGY_CORRECTION&ENERGY_FUNCTIONAL DCDFT"
  • Adding HFX-ADMM support in AO based linear response solver
  • Adding Harris functional support for mGGA/Hybrids/HFX forces and stress tensor
  • Adding regtests
  • make pretty

fbelle added 3 commits October 4, 2022 16:24
@fbelle
EC| Density-corrected DFT (DC-DFT), Forces, and stress tensor up to m…
faf7b3d 
…etaGGA XC-

functionals in ground-state and correction calculation
@fbelle
EC| Allow for HFX-ADMM in AO-based linear response solver
604886a
@fbelle
EC| Add DC-DFT regtets and extend Harris functional regtests
d2e9ab2 
DC-DFT:

* Add regtests for DC-DFT forces and stress tensor for GGA / mGGA / Hybrids / HFX / HFX-ADMM with and without XC correction

Harris:
* Stress tensor for metaGGA / Hybrids / HFX / HFX-ADMM with and without XC correction

* Modify existing regtest for metaGGA Harris functional to include stress tensor and test of AO response solver
@fbelle fbelle marked this pull request as ready for review October 4, 2022 15:11
@fstein93 fstein93 merged commit eb72e4c into cp2k:master Oct 5, 2022
@oschuett oschuett mentioned this pull request Oct 6, 2022
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@fbelle @fstein93