def test_mc_structure_primitive(mc_structure):
generator = StructureKpointsGenerator(mc_structure,
task=Task.structure_opt)
generator.generate_input()
actual = generator.structure.lattice.matrix
expected = [[6., -3., 0.], [6., 3., 0.], [-4., 0., 7.]]
np.testing.assert_array_almost_equal(actual, expected)
def test_mc_structure_dos_uniform(mc_structure):
generator = StructureKpointsGenerator(mc_structure,
task=Task.dos,
kpt_mode=KpointsMode.uniform)
generator.generate_input()
actual = generator.structure.lattice.matrix
expected = [[6., 3., 0.], [6., -3., 0.], [-4., 0., 7.]]
np.testing.assert_array_almost_equal(actual, expected)
def test_kpt_factor(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.structure_opt,
kpt_density=2.,
num_kpt_factor=2)
generator.generate_input()
num_kpt_list = generator.kpoints.kpts[0]
assert num_kpt_list == [26, 26, 26]
def test_cluster_opt_kpoints(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.cluster_opt,
kpt_density=2.)
generator.generate_input()
num_kpt_list = generator.kpoints.kpts[0]
assert num_kpt_list == [1, 1, 1]
kpt_shift = generator.kpoints.kpts_shift
assert kpt_shift == [0, 0, 0]
def _generate_structure_kpoints(self, input_options):
str_kpoints_generator = StructureKpointsGenerator(
**input_options.structure_kpoints_options)
str_kpoints_generator.generate_input()
self._structure = str_kpoints_generator.structure
self._kpoints = str_kpoints_generator.kpoints
self._num_kpts = str_kpoints_generator.num_kpts
self._num_kpt_factor = str_kpoints_generator.num_kpt_factor
def test_band_path(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.band,
kpt_density=0.5,
band_ref_dist=0.5)
# reciprocal length = 2 * pi / 1 = 6.28
# so num_kpt_list = [12, 12, 12] and kpt_shift = [0.5, 0.5, 0.5] are set.
generator.generate_input()
assert generator.kpoints.num_kpts == 44
assert generator.kpoints.kpts[0] == [0.125, 0.125, 0.125]
def test_hexagonal():
hexagonal_lattice = [[10.0, 0.0, 0.0], [-5.0, 8.660254, 0.0],
[0.0, 0.0, 10.0]]
coords = [[0.0, 0.0, 0.0]]
# recipro_lat_abc = (0.85, 1.09, 1.31)
structure = Structure(lattice=hexagonal_lattice,
species=["H"],
coords=coords)
generator = StructureKpointsGenerator(structure,
task=Task.structure_opt,
kpt_density=5)
generator.generate_input()
assert generator.kpoints.kpts_shift == [0.0, 0.0, 0.5]
def test_conventional_input(tmpdir):
structure = Structure(Lattice.cubic(3.183372),
species=["H"] * 2,
coords=[[0] * 3, [0.5] * 3])
generator = StructureKpointsGenerator(initial_structure=structure,
task=Task.structure_opt,
kpt_density=2.5,
num_kpt_factor=2)
generator.generate_input()
expected = Structure(
[[-1.591686, 1.591686, 1.591686], [1.591686, -1.591686, 1.591686],
[1.591686, 1.591686, -1.591686]],
species=["H"],
coords=[[0] * 3])
assert generator.structure == expected
assert generator.num_kpts == 104
def test_only_even_num_kpts(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.structure_opt,
kpt_density=2.)
generator.generate_input()
num_kpt_list = generator.kpoints.kpts[0]
assert num_kpt_list == [13, 13, 13]
generator = StructureKpointsGenerator(sc_structure,
task=Task.structure_opt,
kpt_density=2.,
only_even_num_kpts=True)
generator.generate_input()
num_kpt_list = generator.kpoints.kpts[0]
assert num_kpt_list == [14, 14, 14]
def test_constructor_symmetrizer(sc_structure, mocker):
mock = mocker.patch(
"vise.input_set.structure_kpoints_generator.StructureSymmetrizer")
StructureKpointsGenerator(sc_structure,
task=Task.dos,
symprec=10.0,
angle_tolerance=20.0,
band_ref_dist=30.0,
is_magnetization=True)
mock.assert_called_once_with(structure=sc_structure,
symprec=10.0,
angle_tolerance=20.0,
band_mesh_distance=30.0,
time_reversal=False)
def test_oi_ti_bravais():
structure = Structure(Lattice.orthorhombic(20, 8, 6),
species=["H"] * 2,
coords=[[0.0] * 3, [0.5] * 3])
generator = StructureKpointsGenerator(structure,
task=Task.structure_opt,
kpt_density=5)
generator.generate_input()
primitive_structure = StructureSymmetrizer(structure).primitive
expected_generator = StructureKpointsGenerator(primitive_structure,
task=Task.structure_opt,
kpt_density=5)
expected_generator.generate_input()
assert generator.num_kpts == expected_generator.num_kpts
assert generator.kpoints.kpts_shift == expected_generator.kpoints.kpts_shift
def test_manual_kpts():
lattice = [[10.0, 0.0, 0.0], [0.0, 8.0, 0.0], [-2.0, 0.0, 8.0]]
coords = [[0.0, 0.0, 0.0]]
# lattice angles are (90.0, 104.0362434679265, 90.0)
# so only kpoint shift along b-direction must be 0.5.
structure = Structure(lattice=lattice, species=["H"], coords=coords)
generator = StructureKpointsGenerator(structure,
kpt_density=2.5,
task=Task.structure_opt,
kpt_mode=KpointsMode.uniform)
generator.generate_input()
assert generator.kpoints.kpts[0] == [2, 2, 2]
assert generator.kpoints.kpts_shift == [0.0, 0.5, 0.0]
generator = StructureKpointsGenerator(structure,
task=Task.structure_opt,
kpt_mode=KpointsMode.uniform,
gamma_centered=True)
generator.generate_input()
assert generator.kpoints.kpts_shift == [0.0, 0.0, 0.0]
def test_constructor_only_even_num_kpts(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
only_even_num_kpts=True,
task=Task.cluster_opt)
assert generator._only_even_num_kpts is False
def test_constructor_num_kpt_multiplication_factor(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.dielectric_function)
assert generator._num_kpt_factor == 3
def test_constructor_kpt_shift_dos(sc_structure):
generator = StructureKpointsGenerator(sc_structure, task=Task.dos)
assert generator._gamma_centered is True
def test_constructor_kpt_shift_structure_opt(sc_structure):
generator = StructureKpointsGenerator(sc_structure,
task=Task.structure_opt)
assert generator._gamma_centered is None
def test_constructor_kpt_mode(sc_structure):
generator = StructureKpointsGenerator(sc_structure, task=Task.cluster_opt)
assert generator._kpt_mode is KpointsMode.uniform