Function symmetry::symm_inversion

Function Documentation

void symmetry::symm_inversion(int natoms, const std::vector<int> &nat, const std::vector<std::vector<double>> &coord, double delta, int &nc, std::vector<int> &ntrans, double delta3)

Performs an inversion through the origin.

Applies the inversion operation (x,y,z) -> (-x,-y,-z) and checks which atoms are mapped to equivalent positions.

Parameters:

  • natoms – Number of atoms in the molecule

  • nat – Vector of atomic numbers for each atom

  • coord – 3D coordinates of atoms (vector of vectors, size 3 x natoms)

  • delta – Tolerance for symmetry detection (distance threshold)

  • nc – Output: Number of atoms that are properly mapped by inversion

  • ntrans – Output: Permutation array showing atom mappings (size natoms)

  • delta3 – Output: Maximum deviation from perfect symmetry