def _set_grid_properties(self, grid_points):
self._grid_address = self._pp.get_grid_address()
if grid_points is not None: # Specify grid points
self._grid_points = reduce_grid_points(
self._mesh_divisors,
self._grid_address,
grid_points,
coarse_mesh_shifts=self._coarse_mesh_shifts)
(self._ir_grid_points,
self._ir_grid_weights) = self._get_ir_grid_points()
elif self._no_kappa_stars: # All grid points
coarse_grid_address = get_grid_address(self._coarse_mesh)
coarse_grid_points = np.arange(np.prod(self._coarse_mesh),
dtype='intc')
self._grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
self._grid_weights = np.ones(len(self._grid_points), dtype='intc')
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
else: # Automatic sampling
self._grid_points, self._grid_weights = self._get_ir_grid_points()
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
self._qpoints = np.array(self._grid_address[self._grid_points] /
self._mesh.astype('double'),
dtype='double',
order='C')
self._grid_point_count = 0
self._pp.set_phonons(self._grid_points)
self._frequencies = self._pp.get_phonons()[0][self._grid_points]
self._eigen_vectors = self._pp.get_phonons()[1][self._grid_points]
self._degeneracies = self._pp.get_degeneracy()[self._grid_points]
if self._write_tecplot:
self._dim = np.count_nonzero(np.array(self._mesh) > 1)
#only dim=2 or 3 are implemented
assert self._dim > 1, "The dimention of the given system is %d, but only dim=2 or 3 are implemented" % self._dim
self.set_bz_grid_points()
self.tetrahedra_specify()
def _get_ir_grid_points(self):
if self._coarse_mesh_shifts is None:
mesh_shifts = [False, False, False]
else:
mesh_shifts = self._coarse_mesh_shifts
(coarse_grid_points, coarse_grid_weights,
coarse_grid_address) = get_ir_grid_points(self._coarse_mesh,
self._primitive,
mesh_shifts=mesh_shifts)
grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
grid_weights = coarse_grid_weights
assert grid_weights.sum() == np.prod(self._mesh / self._mesh_divisors)
return grid_points, grid_weights
def _get_ir_grid_points(self):
if self._coarse_mesh_shifts is None:
mesh_shifts = [False, False, False]
else:
mesh_shifts = self._coarse_mesh_shifts
(coarse_grid_points, coarse_grid_weights, coarse_grid_address,
_) = get_ir_grid_points(self._coarse_mesh,
self._symmetry.get_pointgroup_operations(),
mesh_shifts=mesh_shifts)
grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
grid_weights = coarse_grid_weights
assert grid_weights.sum() == np.prod(self._mesh // self._mesh_divisors)
return grid_points, grid_weights
def _get_ir_grid_points(self):
if self._coarse_mesh_shifts is None:
mesh_shifts = [False, False, False]
else:
mesh_shifts = self._coarse_mesh_shifts
(coarse_grid_points,
coarse_grid_weights,
coarse_grid_address, _) = get_ir_grid_points(
self._coarse_mesh,
self._symmetry.get_pointgroup_operations(),
mesh_shifts=mesh_shifts)
grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
grid_weights = coarse_grid_weights
assert grid_weights.sum() == np.prod(self._mesh // self._mesh_divisors)
return grid_points, grid_weights
def _set_grid_properties(self, grid_points):
self._grid_address = self._pp.get_grid_address()
if grid_points is not None: # Specify grid points
self._grid_points = reduce_grid_points(
self._mesh_divisors,
self._grid_address,
grid_points,
coarse_mesh_shifts=self._coarse_mesh_shifts)
(self._ir_grid_points,
self._ir_grid_weights) = self._get_ir_grid_points()
elif self._no_kappa_stars: # All grid points
coarse_grid_address = get_grid_address(self._coarse_mesh)
coarse_grid_points = np.arange(np.prod(self._coarse_mesh),
dtype='intc')
self._grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
self._grid_weights = np.ones(len(self._grid_points), dtype='intc')
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
else: # Automatic sampling
self._grid_points, self._grid_weights = self._get_ir_grid_points()
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
self._qpoints = np.array(self._grid_address[self._grid_points] /
self._mesh.astype('double'),
dtype='double',
order='C')
self._grid_point_count = 0
self._pp.set_phonon(self._grid_points)
self._frequencies = self._pp.get_phonons()[0]
def _set_grid_properties(self, grid_points):
self._grid_address = self._pp.get_grid_address()
if grid_points is not None: # Specify grid points
self._grid_points = reduce_grid_points(
self._mesh_divisors,
self._grid_address,
grid_points,
coarse_mesh_shifts=self._coarse_mesh_shifts)
(self._ir_grid_points,
self._ir_grid_weights) = self._get_ir_grid_points()
elif self._no_kappa_stars: # All grid points
coarse_grid_address = get_grid_address(self._coarse_mesh)
coarse_grid_points = np.arange(np.prod(self._coarse_mesh),
dtype='intc')
self._grid_points = from_coarse_to_dense_grid_points(
self._mesh,
self._mesh_divisors,
coarse_grid_points,
coarse_grid_address,
coarse_mesh_shifts=self._coarse_mesh_shifts)
self._grid_weights = np.ones(len(self._grid_points), dtype='intc')
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
else: # Automatic sampling
self._grid_points, self._grid_weights = self._get_ir_grid_points()
self._ir_grid_points = self._grid_points
self._ir_grid_weights = self._grid_weights
self._qpoints = np.array(self._grid_address[self._grid_points] /
self._mesh.astype('double'),
dtype='double', order='C')
self._grid_point_count = 0
self._pp.set_phonon(self._grid_points)
self._frequencies = self._pp.get_phonons()[0]
