scaffold.py 文件源码

def get_symmetry_permutation(self):
        """
        This a object function to get the permutation group operators.
        Represented as a table.
        """
        sym_perm = []
        numbers = [i for i in range(self.num_count)]
        sym_mat = spglib.get_symmetry(self._spg_cell, symprec=self.symprec)
        ops = [(r, t) for r, t in zip(sym_mat['rotations'],
                                      sym_mat['translations'])]
        for r, t in ops:
            pos_new = np.transpose(np.matmul(r, self._positions.T)) + t
            perm = self._get_new_id_seq(pos_new, numbers)
            sym_perm.append(perm)

        return sym_perm