cswartzvi/Hbonds
Calculate the number and type of Hydrogen Bonds, for a given water molcule, in a QE simulation
Script for submiting Multiple MD and GS Claculations (System Dependent)
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Calculate the number and type of Hydrogen Bonds, for a given water molcule, in a QE simulation
Wavefunctions projection of a single state onto a discrete spctrum of states (KS or Wannier)
Public repository.
Projection of Wannier Orbitals onto Koh-Sham Like Eigenstates