Function symmetry::add_perm

• Defined in File symmetry.h

Function Documentation

void symmetry::add_perm(int natoms, const std::vector<int> &ntrans, int &nprm, std::vector<std::vector<int>> &nper)

Adds a permutation to the symmetry operation list.

Records a new permutation if it doesn’t already exist in the list of symmetry permutations.

Parameters:

• natoms – Number of atoms in the molecule

• ntrans – Permutation array (atom mapping)

• nprm – Input/Output: Current number of permutations (incremented if added)

• nper – Input/Output: 2D array of permutations (natoms x max_permutations)