def _allocate_phonon(self):
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True)
num_band = self._primitive.get_number_of_atoms() * 3
num_grid = len(self._grid_address)
self._phonon_done = np.zeros(num_grid, dtype='byte')
self._frequencies = np.zeros((num_grid, num_band), dtype='double')
self._eigenvectors = np.zeros((num_grid, num_band, num_band),
dtype='complex128')
def set_grid_point(self, grid_point):
self._grid_point = grid_point
num_band = self._primitive.get_number_of_atoms() * 3
if self._band_indices is None:
self._band_indices = np.arange(num_band, dtype="intc")
else:
self._band_indices = np.array(self._band_indices, dtype="intc")
self._grid_points = np.arange(np.prod(self._mesh), dtype="intc")
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map = get_bz_grid_address(self._mesh, primitive_lattice, with_boundary=True)
if self._phonon_done is None:
self._allocate_phonon()
def set_grid_point(self, grid_point):
self._grid_point = grid_point
num_band = self._primitive.get_number_of_atoms() * 3
if self._band_indices is None:
self._band_indices = np.arange(num_band, dtype='intc')
else:
self._band_indices = np.array(self._band_indices, dtype='intc')
self._grid_points = np.arange(np.prod(self._mesh), dtype='intc')
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True)
if self._phonon_done is None:
self._allocate_phonon()
def set_grid_point(self, grid_point, grid_points2=None, weights2=None):
"The grid_point is numbered using the bz scheme"
self._grid_point = grid_point
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map, self._bz_to_pp_map = get_bz_grid_address(
self._mesh,
primitive_lattice,
with_boundary=True,
is_bz_map_to_pp=True)
if grid_points2 is not None:
self._grid_points2 = grid_points2
self._weights2 = weights2
elif not self._is_nosym:
symmetry = Symmetry(self._primitive, symprec=self._symprec)
qpoint = self._grid_address[grid_point] / np.double(self._mesh)
mapping, grid_points = spg.get_stabilized_reciprocal_mesh(
self._mesh,
symmetry.get_pointgroup_operations(),
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=[qpoint])
grid_points2 = np.unique(mapping)
# weight = np.zeros_like(grid_points2)
# bz_grid_points2 = np.zeros_like(grid_points2)
# for g, grid in enumerate(grid_points2):
# weight[g] = len(np.where(grid == mapping)[0])
# bz_grid_points2[g] = np.where(grid == self._bz_to_pp_map)[0][0]
# self._grid_points2 = bz_grid_points2
weight_temp = np.bincount(mapping)
weight = weight_temp[np.nonzero(weight_temp)]
self._grid_points2 = grid_points2
self._weights2 = weight
else:
self._grid_points2 = np.arange(np.prod(self._mesh))
self._weights2 = np.ones_like(self._grid_points2, dtype="intc")
def set_grid_point(self,
grid_point,
grid_points2=None,
weights2 = None):
"The grid_point is numbered using the bz scheme"
self._grid_point = grid_point
if self._grid_address is None:
primitive_lattice = np.linalg.inv(self._primitive.get_cell())
self._grid_address, self._bz_map, self._bz_to_pp_map = get_bz_grid_address(
self._mesh, primitive_lattice, with_boundary=True, is_bz_map_to_pp=True)
if grid_points2 is not None:
self._grid_points2 = grid_points2
self._weights2 = weights2
elif not self._is_nosym:
symmetry = Symmetry(self._primitive, symprec=self._symprec)
qpoint = self._grid_address[grid_point] / np.double(self._mesh)
mapping, grid_points = spg.get_stabilized_reciprocal_mesh(self._mesh,
symmetry.get_pointgroup_operations(),
is_shift=np.zeros(3, dtype='intc'),
is_time_reversal=True,
qpoints=[qpoint])
grid_points2 = np.unique(mapping)
# weight = np.zeros_like(grid_points2)
# bz_grid_points2 = np.zeros_like(grid_points2)
# for g, grid in enumerate(grid_points2):
# weight[g] = len(np.where(grid == mapping)[0])
# bz_grid_points2[g] = np.where(grid == self._bz_to_pp_map)[0][0]
# self._grid_points2 = bz_grid_points2
weight_temp = np.bincount(mapping)
weight = weight_temp[np.nonzero(weight_temp)]
self._grid_points2 = grid_points2
self._weights2 = weight
else:
self._grid_points2 = np.arange(np.prod(self._mesh))
self._weights2 = np.ones_like(self._grid_points2, dtype="intc")