dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Replace short-range LDA by libXC and cleanup #26

Closed vanderhe closed 2 years ago

vanderhe commented 2 years ago

Follow-up PR to #21:

Not tackled by this PR, yet important: :negative_squared_cross_mark: replace ancient Broyden mixer by a more polished version :negative_squared_cross_mark: replace mighty EWEVGE by something else (LAPACK linked anyway) :negative_squared_cross_mark: replace f77 Lebedev–Laikov grids by a more modern f90 version