Function symmetry::symm_point_group

Function Documentation

auto symmetry::symm_point_group(int ngp, int ni, int nsg, int ncr, int nsr, int np, int nout) -> std::string

Determines the point group label from symmetry element counts.

This function matches the provided symmetry element counts (group order, inversions, planes, rotations, etc.) against a database of known point groups to determine the appropriate point group label. It also provides detailed output about the point group properties when requested.

Parameters:

  • ngp – Total number of symmetry operations (group order)

  • ni – Number of inversion operations (0 or 1)

  • nsg – Number of symmetry planes (mirror planes)

  • ncr – Number of proper rotation axes

  • nsr – Number of improper rotation axes

  • np – Order of the principal rotation axis

  • nout – Output verbosity level (0: silent, >=1: print diagnostics)

Returns:

Point group label string (e.g., “C2v”, “D3h”, etc.)