def test_structure_symmetrizer_sc_irreducible_kpoints():
lattice = [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]
coords = [[0.0, 0.0, 0.0]]
structure = Structure(lattice=lattice, species=["H"], coords=coords)
symmetrizer = StructureSymmetrizer(structure)
num_kpt_list = [2, 2, 2]
kpt_shift = [0.5, 0.5, 0.5]
actual = symmetrizer.irreducible_kpoints(num_kpt_list, kpt_shift)
expected = [([0.25, 0.25, 0.25], 8)]
assert actual == expected
def _set_kpoints(self):
# symmetrizer must be recreated since the fractional coordinates are
# different in different lattices.
# Symmetrized structure doesn't need the symprec and angle_tolerance
symmetrizer = StructureSymmetrizer(self._structure)
irreducible_kpoints = symmetrizer.irreducible_kpoints(
self._num_kpt_list, self._kpt_shift)
self.comment = ""
if self._kpt_mode is KpointsMode.band:
self._add_weighted_kpts(irreducible_kpoints)
self._add_band_path_kpts()
self._num_kpts = len(self._kpoints.kpts)
else:
self._kpoints = Kpoints(comment=self.comment,
kpts=(self._num_kpt_list, ),
kpts_shift=self._kpt_shift)
self._num_kpts = len(irreducible_kpoints)
self.kpoints.comment += f"Num irrep kpoints: {self._num_kpts}"