def get_stabilized_reciprocal_mesh(mesh,
rotations,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=np.array([], dtype='double')):
"""
Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
is_shift=[0, 0, 0] gives Gamma center mesh and the values 1 give
half mesh distance shifts.
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
qpoints = np.array(qpoints, dtype='double', order='C')
if qpoints.shape == (3, ):
qpoints = np.array([qpoints], dtype='double', order='C')
if qpoints.shape == (0, ):
qpoints = np.array([[0, 0, 0]], dtype='double', order='C')
spg.stabilized_reciprocal_mesh(
mesh_points, mapping, np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'), is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'), qpoints)
return mapping, mesh_points
def get_stabilized_reciprocal_mesh(mesh,
rotations,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=np.array([], dtype='double')):
"""
Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
is_shift=[0, 0, 0] gives Gamma center mesh and the values 1 give
half mesh distance shifts.
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
qpoints = np.array(qpoints, dtype='double', order='C')
if qpoints.shape == (3,):
qpoints = np.array([qpoints], dtype='double', order='C')
if qpoints.shape == (0,):
qpoints = np.array([[0, 0, 0]], dtype='double', order='C')
spg.stabilized_reciprocal_mesh(
mesh_points,
mapping,
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'),
is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'),
qpoints)
return mapping, mesh_points
def get_mappings(mesh,
rotations,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=np.double([])):
"""
Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
is_shift=[0, 0, 0] gives Gamma center mesh and the values 1 give
half mesh distance shifts.
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
rot_mapping = np.zeros(np.prod(mesh), dtype="intc")
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
qpoints = np.double(qpoints).copy()
if qpoints.shape == (3,):
qpoints = np.double([qpoints])
spg.stabilized_reciprocal_mesh(mesh_points,
mapping,
rot_mapping,
np.intc(mesh).copy(),
np.intc(is_shift),
is_time_reversal * 1,
np.intc(rotations).copy(),
np.double(qpoints))
return mapping, rot_mapping
def get_mappings(mesh,
rotations,
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=np.double([])):
"""
Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
is_shift=[0, 0, 0] gives Gamma center mesh and the values 1 give
half mesh distance shifts.
"""
mapping = np.zeros(np.prod(mesh), dtype='intc')
rot_mapping = np.zeros(np.prod(mesh), dtype="intc")
mesh_points = np.zeros((np.prod(mesh), 3), dtype='intc')
qpoints = np.double(qpoints).copy()
if qpoints.shape == (3, ):
qpoints = np.double([qpoints])
spg.stabilized_reciprocal_mesh(mesh_points, mapping, rot_mapping,
np.intc(mesh).copy(), np.intc(is_shift),
is_time_reversal * 1,
np.intc(rotations).copy(),
np.double(qpoints))
return mapping, rot_mapping
def get_stabilized_reciprocal_mesh( mesh,
lattice,
rotations,
is_shift=np.zeros(3, dtype=int),
is_time_reversal=True,
qpoints=np.array([], dtype=float),
symprec=1e-5 ):
"""
Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
The convention of 'lattice' is:
[[ a_x, a_y, a_z ],
[ b_x, b_y, b_z ],
[ c_x, c_y, c_z ]] (ASE convention)
Since it has to be passed to the C extention in the following format:
[[ a_x, b_x, c_x ],
[ a_y, b_y, c_y ],
[ a_z, b_z, c_z ]] (spglib convention)
Therefore in this method, lattice is transposed.
is_shift=[ 0, 0, 0 ] gives Gamma center mesh and the values 1 give
half mesh distance shifts.
"""
mapping = np.zeros(np.prod(mesh), dtype=int)
mesh_points = np.zeros((np.prod(mesh), 3), dtype=int)
qpoints = np.array(qpoints, dtype=float)
if qpoints.shape == (3,):
qpoints = np.array([qpoints])
spg.stabilized_reciprocal_mesh( mesh_points,
mapping,
np.array( mesh, dtype=int ),
np.array( is_shift, dtype=int ),
is_time_reversal * 1,
lattice.T.copy(),
rotations.copy(),
np.array( qpoints, dtype=float),
symprec )
return mapping, mesh_points
def get_stabilized_reciprocal_mesh(mesh,
rotations,
is_shift=None,
is_time_reversal=True,
qpoints=None):
"""Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
Args:
mesh:
int array (3,): Uniform sampling mesh numbers
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.
qpoints:
float array (N ,3) or (3,):
Stabilizer(s) in the fractional coordinates.
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()
mapping_table = 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 qpoints is None:
qpoints = np.array([[0, 0, 0]], dtype='double', order='C')
else:
qpoints = np.array(qpoints, dtype='double', order='C')
if qpoints.shape == (3,):
qpoints = np.array([qpoints], dtype='double', order='C')
if spg.stabilized_reciprocal_mesh(
grid_address,
mapping_table,
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'),
is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'),
qpoints) > 0:
return mapping_table, grid_address
else:
return None
def get_stabilized_reciprocal_mesh(mesh,
rotations,
is_shift=None,
is_time_reversal=True,
qpoints=None):
"""Return k-point map to the irreducible k-points and k-point grid points .
The symmetry is searched from the input rotation matrices in real space.
Args:
mesh:
int array (3,): Uniform sampling mesh numbers
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.
qpoints:
float array (N ,3) or (3,):
Stabilizer(s) in the fractional coordinates.
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()
mapping_table = 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 qpoints is None:
qpoints = np.array([[0, 0, 0]], dtype='double', order='C')
else:
qpoints = np.array(qpoints, dtype='double', order='C')
if qpoints.shape == (3,):
qpoints = np.array([qpoints], dtype='double', order='C')
if spg.stabilized_reciprocal_mesh(
grid_address,
mapping_table,
np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'),
is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'),
qpoints) > 0:
return mapping_table, grid_address
else:
return None
def get_stabilized_reciprocal_mesh(mesh,
rotations,
is_shift=None,
is_time_reversal=True,
qpoints=None,
is_dense=False):
"""Return k-point map to the irreducible k-points and k-point grid points.
The symmetry is searched from the input rotation matrices in real space.
Parameters
----------
mesh : array_like
Uniform sampling mesh numbers.
dtype='intc', shape=(3,)
rotations : array_like
Rotation matrices with respect to real space basis vectors.
dtype='intc', shape=(rotations, 3)
is_shift : array_like
[0, 0, 0] gives Gamma center mesh and value 1 gives half mesh shift.
dtype='intc', shape=(3,)
is_time_reversal : bool
Time reversal symmetry is included or not.
qpoints : array_like
q-points used as stabilizer(s) given in reciprocal space with respect
to reciprocal basis vectors.
dtype='double', shape=(qpoints ,3) or (3,)
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', shape=(prod(mesh),)
grid_address : ndarray
Address of all grid points. Each address is given by three unsigned
integers.
dtype='intc', shape=(prod(mesh), 3)
"""
_set_no_error()
if is_dense:
dtype = 'uintp'
else:
dtype = 'intc'
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 qpoints is None:
qpoints = np.array([[0, 0, 0]], dtype='double', order='C')
else:
qpoints = np.array(qpoints, dtype='double', order='C')
if qpoints.shape == (3, ):
qpoints = np.array([qpoints], dtype='double', order='C')
if spg.stabilized_reciprocal_mesh(
grid_address, mapping_table, np.array(mesh, dtype='intc'),
np.array(is_shift, dtype='intc'), is_time_reversal * 1,
np.array(rotations, dtype='intc', order='C'), qpoints) > 0:
return mapping_table, grid_address
else:
return None
