Implement Ewald summation for two body dispersion energy

dftd3 / simple-dftd3

reimplementation of the DFT-D3 program

https://dftd3.readthedocs.io

GNU Lesser General Public License v3.0

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Open awvwgk opened 1 month ago

awvwgk commented 1 month ago

This should make it easier to converge the dispersion energy in periodic boundary conditions.