spg.py 文件源码

def equivalent_reflections(self, hkl):
        """Return all equivalent reflections to the list of Miller indices
        in hkl.

        Example:

        >>> from ase.lattice.spacegroup import Spacegroup
        >>> sg = Spacegroup(225)  # fcc
        >>> sg.equivalent_reflections([[0, 0, 2]])
        array([[ 0,  0, -2],
               [ 0, -2,  0],
               [-2,  0,  0],
               [ 2,  0,  0],
               [ 0,  2,  0],
               [ 0,  0,  2]])
        """
        hkl = np.array(hkl, dtype='int', ndmin=2)
        rot = self.get_rotations()
        n, nrot = len(hkl), len(rot)
        R = rot.transpose(0, 2, 1).reshape((3*nrot, 3)).T
        refl = np.dot(hkl, R).reshape((n*nrot, 3))
        ind = np.lexsort(refl.T)
        refl = refl[ind]
        diff = np.diff(refl, axis=0)
        mask = np.any(diff, axis=1)
        return np.vstack((refl[mask], refl[-1,:]))