scaffold.py 文件源码

def supercell(self, scale_mat):
        """
        Get the supercell of the origin gcell
        scale_mat is similar as H matrix in superlattice generator
        """
        # return self.__class__(...)
        sarr_lat = np.matmul(scale_mat, self.lattice)
        # coor_conv_pos = np.matmul(self.positions, self.lattice)
        # o_conv_pos = np.matmul(coor_conv_pos, np.linalg.inv(scale_mat))
        o_conv_pos = np.matmul(self.positions, np.linalg.inv(scale_mat))
        o_pos = self.get_frac_from_mat(scale_mat)

        l_of_positions = [i for i in map(lambda x: x+o_pos, list(o_conv_pos))]
        pos = np.concatenate(l_of_positions, axis=0)

        n = scale_mat.diagonal().prod()
        numbers = np.repeat(self.numbers, n)

        return self.__class__(sarr_lat, pos, numbers)