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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Approximate average local potential #59

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

Determines an approximate, average, local potential and associated effective orbital energies by minimizing the deviance from local Schrödinger equations, i.e. by self-consistently solving the simultaneous equations of:

Roi Baer, Ester Livshits, and Ulrike Salzner. “Tuned Range-Separated Hybrids in Density Functional Theory”. In: Annu. Rev. Phys. Chem. 61.1 (2010), pp. 85–109.

Its evaluation is deactivated (hardcoded) by default, since the practical value for users is very limited. For developers on the other hand, especially when implementing new hybrid functionals, this is a handy tool for sanity-checking.

vanderhe commented 1 year ago

The potential was accidentally activated (contrary to what is stated in the description), this is now fixed. Ready to go from my side.

vanderhe commented 1 year ago

Ready to merge

@bhourahine Thanks for reviewing, I will merge it then.