def get_ir_reciprocal_mesh(mesh,
bulk,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
symprec=1e-5):
"""
Return k-points mesh and k-point map to the irreducible k-points
The symmetry is serched from the input cell.
is_shift=[0, 0, 0] gives Gamma center mesh.
"""
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(is_shift, dtype='intc'),
is_time_reversal * 1,
np.array(bulk.get_cell().T, dtype='double', order='C'),
np.array(bulk.get_scaled_positions(), dtype='double', order='C'),
np.array(bulk.get_atomic_numbers(), dtype='intc'),
symprec)
return mapping, mesh_points
def get_ir_reciprocal_mesh(mesh,
cell,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
symprec=1e-5):
"""
Return k-points mesh and k-point map to the irreducible k-points
The symmetry is serched from the input cell.
is_shift=[0, 0, 0] gives Gamma center mesh.
"""
lattice, positions, numbers, _ = _expand_cell(cell)
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(is_shift, dtype='intc'),
is_time_reversal * 1,
lattice,
positions,
numbers,
symprec)
return mapping, mesh_points
def get_ir_reciprocal_mesh(mesh,
bulk,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
symprec=1e-5):
"""
Return k-points mesh and k-point map to the irreducible k-points
The symmetry is serched from the input cell.
is_shift=[0, 0, 0] gives Gamma center mesh.
"""
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(is_shift, dtype='intc'),
is_time_reversal * 1,
np.array(bulk.get_cell().T, dtype='double', order='C'),
np.array(bulk.get_scaled_positions(), dtype='double', order='C'),
np.array(bulk.get_atomic_numbers(), dtype='intc'),
symprec)
return mapping, mesh_points
def get_ir_reciprocal_mesh(mesh,
cell,
is_shift=None,
is_time_reversal=True,
symprec=1e-5,
is_dense=False):
"""Return k-points mesh and k-point map to the irreducible k-points.
The symmetry is serched from the input cell.
Parameters
----------
mesh : array_like
Uniform sampling mesh numbers.
dtype='intc', shape=(3,)
cell : spglib cell tuple
Crystal structure.
is_shift : array_like, optional
[0, 0, 0] gives Gamma center mesh and value 1 gives half mesh shift.
Default is None which equals to [0, 0, 0].
dtype='intc', shape=(3,)
is_time_reversal : bool, optional
Whether time reversal symmetry is included or not. Default is True.
symprec : float, optional
Symmetry tolerance in distance. Default is 1e-5.
is_dense : bool, optional
grid_mapping_table is returned with dtype='uintp' if True. Otherwise
its dtype='intc'. Default is False.
Returns
-------
grid_mapping_table : ndarray
Grid point mapping table to ir-gird-points.
dtype='intc' or 'uintp', shape=(prod(mesh),)
grid_address : ndarray
Address of all grid points.
dtype='intc', shspe=(prod(mesh), 3)
"""
_set_no_error()
lattice, positions, numbers, _ = _expand_cell(cell)
if lattice is None:
return None
if is_dense:
dtype = 'uintp'
else:
dtype = 'intc'
grid_mapping_table = np.zeros(np.prod(mesh), dtype=dtype)
grid_address = np.zeros((np.prod(mesh), 3), dtype='intc')
if is_shift is None:
is_shift = [0, 0, 0]
if spg.ir_reciprocal_mesh(
grid_address, grid_mapping_table, np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'), is_time_reversal * 1, lattice,
positions, numbers, symprec) > 0:
return grid_mapping_table, grid_address
else:
return None
def get_ir_reciprocal_mesh(mesh,
cell,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
symprec=1e-5):
"""
Return k-points mesh and k-point map to the irreducible k-points
The symmetry is serched from the input cell.
is_shift=[0, 0, 0] gives Gamma center mesh.
"""
lattice, positions, numbers, _ = _expand_cell(cell)
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(is_shift,
dtype='intc'), is_time_reversal * 1,
lattice, positions, numbers, symprec)
return mapping, mesh_points
def get_ir_reciprocal_mesh(mesh,
cell,
is_shift=None,
is_time_reversal=True,
symprec=1e-5):
"""Return k-points mesh and k-point map to the irreducible k-points.
The symmetry is serched from the input cell.
Args:
mesh:
int array (3,): Uniform sampling mesh numbers
cell, symprec:
See the docstring of get_symmetry.
is_shift:
int array (3,): [0, 0, 0] gives Gamma center mesh and value 1 gives
half mesh shift.
is_time_reversal:
bool: Time reversal symmetry is included or not.
Return:
mapping_table:
int array (N,): Grid point mapping table to ir-gird-points
grid_address:
int array (N, 3): Address of all grid points
"""
_set_no_error()
lattice, positions, numbers, _ = _expand_cell(cell)
if lattice is None:
return None
mapping = np.zeros(np.prod(mesh), dtype='intc')
grid_address = np.zeros((np.prod(mesh), 3), dtype='intc')
if is_shift is None:
is_shift = [0, 0, 0]
if spg.ir_reciprocal_mesh(
grid_address,
mapping,
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'),
is_time_reversal * 1,
lattice,
positions,
numbers,
symprec) > 0:
return mapping, grid_address
else:
return None
def get_ir_reciprocal_mesh(mesh,
cell,
is_shift=None,
is_time_reversal=True,
symprec=1e-5):
"""Return k-points mesh and k-point map to the irreducible k-points.
The symmetry is serched from the input cell.
Args:
mesh:
int array (3,): Uniform sampling mesh numbers
cell, symprec:
See the docstring of get_symmetry.
is_shift:
int array (3,): [0, 0, 0] gives Gamma center mesh and value 1 gives
half mesh shift.
is_time_reversal:
bool: Time reversal symmetry is included or not.
Returns:
mapping_table:
int array (N,): Grid point mapping table to ir-gird-points
grid_address:
int array (N, 3): Address of all grid points
"""
_set_no_error()
lattice, positions, numbers, _ = _expand_cell(cell)
if lattice is None:
return None
mapping = np.zeros(np.prod(mesh), dtype='intc')
grid_address = np.zeros((np.prod(mesh), 3), dtype='intc')
if is_shift is None:
is_shift = [0, 0, 0]
if spg.ir_reciprocal_mesh(
grid_address,
mapping,
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'),
is_time_reversal * 1,
lattice,
positions,
numbers,
symprec) > 0:
return mapping, grid_address
else:
return None
