def get_ir_reciprocal_mesh(self, mesh=(10, 10, 10), shift=(0, 0, 0),
is_time_reversal=True):
"""
k-point mesh of the Brillouin zone generated taken into account
symmetry.The method returns the irreducible kpoints of the mesh
and their weights
Args:
mesh (3x1 array): The number of kpoint for the mesh needed in
each direction
shift (3x1 array): A shift of the kpoint grid. For instance,
Monkhorst-Pack is [0.5,0.5,0.5]
is_time_reversal (bool): Set to True to impose time reversal
symmetry.
Returns:
A list of irreducible kpoints and their weights as a list of
tuples [(ir_kpoint, weight)], with ir_kpoint given
in fractional coordinates
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
spg.ir_reciprocal_mesh(
mesh_points, mapping, np.array(mesh, dtype='intc'),
np.array(shift, dtype='intc'), is_time_reversal * 1,
self._transposed_latt, self._positions, self._numbers,
self._symprec)
results = []
tmp_map = list(mapping)
for i in np.unique(mapping):
results.append((mesh_points[i] / mesh, tmp_map.count(i)))
return results
def get_ir_reciprocal_mesh(self, mesh=(10, 10, 10), shift=(0, 0, 0),
is_time_reversal=True):
"""
k-point mesh of the Brillouin zone generated taken into account
symmetry.The method returns the irreducible kpoints of the mesh
and their weights
Args:
mesh:
The number of kpoint for the mesh needed in each direction
shift:
A shift of the kpoint grid. For instance, Monkhorst-Pack is
[0.5,0.5,0.5]
is_time_reversal:
Set to True to impose time reversal symmetry.
Returns:
A list of irreducible kpoints and their weights as a list of
tuples [(ir_kpoint, weight)], with ir_kpoint given
in fractional coordinates
"""
results = []
intmap = np.zeros(np.prod(mesh), dtype=int)
grid = np.zeros((np.prod(mesh), 3), dtype=int)
positions = self._positions.copy()
lattice = self._transposed_latt.copy()
numbers = self._numbers.copy()
spg.ir_reciprocal_mesh(grid, intmap, np.array(mesh), np.array(shift),
is_time_reversal * 1, lattice, positions,
numbers, self._symprec)
tmp_map = list(intmap)
for i in np.unique(intmap):
results.append((grid[i]/mesh, tmp_map.count(i)))
return results
def get_ir_reciprocal_mesh(self, mesh=(10, 10, 10), shift=(0, 0, 0),
is_time_reversal=True):
"""
k-point mesh of the Brillouin zone generated taken into account
symmetry.The method returns the irreducible kpoints of the mesh
and their weights
Args:
mesh:
The number of kpoint for the mesh needed in each direction
shift:
A shift of the kpoint grid. For instance, Monkhorst-Pack is
[0.5,0.5,0.5]
is_time_reversal:
Set to True to impose time reversal symmetry.
Returns:
A list of irreducible kpoints and their weights as a list of
tuples [(ir_kpoint, weight)], with ir_kpoint given
in fractional coordinates
"""
results = []
intmap = np.zeros(np.prod(mesh), dtype=int)
grid = np.zeros((np.prod(mesh), 3), dtype=int)
positions = self._positions.copy()
lattice = self._transposed_latt.copy()
numbers = self._numbers.copy()
spg.ir_reciprocal_mesh(grid, intmap, np.array(mesh), np.array(shift),
is_time_reversal * 1, lattice, positions,
numbers, self._symprec)
tmp_map = list(intmap)
for i in np.unique(intmap):
results.append((grid[i]/mesh, tmp_map.count(i)))
return results
def get_ir_reciprocal_mesh(self,
mesh=(10, 10, 10),
shift=(0, 0, 0),
is_time_reversal=True):
"""
k-point mesh of the Brillouin zone generated taken into account
symmetry.The method returns the irreducible kpoints of the mesh
and their weights
Args:
mesh (3x1 array): The number of kpoint for the mesh needed in
each direction
shift (3x1 array): A shift of the kpoint grid. For instance,
Monkhorst-Pack is [0.5,0.5,0.5]
is_time_reversal (bool): Set to True to impose time reversal
symmetry.
Returns:
A list of irreducible kpoints and their weights as a list of
tuples [(ir_kpoint, weight)], with ir_kpoint given
in fractional coordinates
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
spg.ir_reciprocal_mesh(mesh_points, mapping,
np.array(mesh, dtype='intc'),
np.array(shift, dtype='intc'),
is_time_reversal * 1, self._transposed_latt,
self._positions, self._numbers, self._symprec)
results = []
tmp_map = list(mapping)
for i in np.unique(mapping):
results.append((mesh_points[i] / mesh, tmp_map.count(i)))
return results