Function symmetry::symm_cshift

• Defined in File symmetry.h

Function Documentation

void symmetry::symm_cshift(int natoms, std::vector<std::vector<double>> &coord, const std::vector<double> &pc)

Shifts coordinates to center them at the origin.

Translates all atomic coordinates by subtracting the center coordinates (pc).

Parameters:

• natoms – Number of atoms in the molecule

• coord – Input/Output: 3D coordinates of atoms (modified in place)

• pc – Center coordinates to subtract (size 3)