This was a command line feature in the original dftd3 which allowed to create dispersion energies for all pairs in the system. An implementation is available in dftd4 which could be adapted for this library as well. Special care should be taken periodic systems and for calculating the pairwise representation of the ATM contribution.
awvwgk
commented
2 years ago
This was a command line feature in the original
dftd3which allowed to create dispersion energies for all pairs in the system. An implementation is available indftd4which could be adapted for this library as well. Special care should be taken periodic systems and for calculating the pairwise representation of the ATM contribution.Related: https://github.com/dftd4/dftd4/issues/81 Patch: https://github.com/dftd4/dftd4/pull/82