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brucefan1983 / NEP_CPU

CPU version of NEP
GNU General Public License v3.0
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add dipole prediction #16

Closed brucefan1983 closed 1 year ago

brucefan1983 commented 1 year ago

Added the following function in the NEP3 class

void find_dipole(
    const std::vector<int>& type,
    const std::vector<double>& box,
    const std::vector<double>& position,
    std::vector<double>& dipole // 3 components, for the whole box
  );

I just compiled code, without checking the results. Please check if it works with calorine and your dipole models in the disguise of "NEP".