test_irreps.py 文件源码

python
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项目:upho 作者: yuzie007 项目源码 文件源码
def test_fcc_conv(self):
        # np.set_printoptions(threshold=2304, linewidth=145)  # 48 * 48
        filename = "../poscars/POSCAR_fcc"

        atoms = read_vasp(filename)
        symmetry = UnfolderSymmetry(atoms)

        rotations = symmetry.get_pointgroup_operations()
        check_irreps(rotations)

        rotations = symmetry.get_group_of_wave_vector([0.00, 0.25, 0.25])[0]
        check_irreps(rotations)

        rotations = symmetry.get_group_of_wave_vector([0.25, 0.00, 0.25])[0]
        check_irreps(rotations)

        rotations = symmetry.get_group_of_wave_vector([0.25, 0.25, 0.00])[0]
        check_irreps(rotations)
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