Bugfix: NaN in the wfc_centers and spreads when compiling with gfortran 2017

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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Closed nscolonna closed 2 years ago

nscolonna commented 2 years ago

Fixed setting the reference point for the centers calculation to 0.0 Might be improved.