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epfl-theos / koopmans

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
https://koopmans-functionals.org
GNU General Public License v2.0
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Decouple scf and w90 (nscf) kgrid in dfpt workflow #209

Closed nscolonna closed 1 year ago

nscolonna commented 1 year ago

Enable scf and nscf to have different k-point grids when initializing the MLWFs in the DFPT workflow. This ensures that the coarse grid calculations are performed on the same electronic density as the fine grid calculations.

nscolonna commented 1 year ago

I might need help to understand if this might have undesired effects on standard dfpt workflow