struct rgpot::ZblTables¶

Overview¶

Species-resolved coefficient tables for one set of atomic numbers. More…

#include <ZBLPot.hpp>
 
struct ZblTables {
    // fields
 
    std::vector<int> z;
    std::vector<ZblPairCoeffs> pairs;
};

Species-resolved coefficient tables for one set of atomic numbers.

std::vector<int> z

Sorted unique atomic numbers.

std::vector<ZblPairCoeffs> pairs

z.size() x z.size(), row-major.