def _set_integration_weights_py(self, thm):
for i, gp in enumerate(self._grid_points):
tfreqs = get_tetrahedra_frequencies(
gp, self._mesh,
[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
self._grid_address, thm.get_tetrahedra(), self._grid_points,
self._frequencies)
for bi, frequencies in enumerate(tfreqs):
thm.set_tetrahedra_omegas(frequencies)
thm.run(self._frequencies[self._grid_point,
self._band_indices])
iw = thm.get_integration_weight()
self._integration_weights[i, :, bi] = iw
def _set_integration_weights_py(self, thm):
for i, gp in enumerate(self._grid_points):
tfreqs = get_tetrahedra_frequencies(
gp,
self._mesh,
[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
self._grid_address,
thm.get_tetrahedra(),
self._grid_points,
self._frequencies)
for bi, frequencies in enumerate(tfreqs):
thm.set_tetrahedra_omegas(frequencies)
thm.run(self._frequencies[self._grid_point, self._band_indices])
iw = thm.get_integration_weight()
self._integration_weights[i, :, bi] = iw
def _set_integration_weights_py(self, thm, infinitesmal=1e-10):
grid_order = [1, self._mesh[0], self._mesh[0] * self._mesh[1]]
for i, gp in enumerate(self._grid_points2):
address = thm.get_tetrahedra().reshape(-1,
3) + self._grid_address[gp]
for neighbor in np.unique(np.dot(address % self._mesh,
grid_order)):
self._set_phonon_py(neighbor)
tfreqs = get_tetrahedra_frequencies(
gp, self._mesh,
[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
self._grid_address, thm.get_tetrahedra(),
np.arange(np.prod(self._mesh)), self._frequencies)
for bi, frequencies in enumerate(tfreqs):
thm.set_segments_omegas(frequencies)
thm.run(self._frequencies[self._grid_point,
self._band_indices] + infinitesmal)
iw = thm.get_integration_weight()
self._integration_weights[i, :, bi] = iw
def _set_integration_weights_py(self, thm, infinitesmal = 1e-10):
grid_order = [1, self._mesh[0], self._mesh[0] * self._mesh[1]]
for i, gp in enumerate(self._grid_points2):
address = thm.get_tetrahedra().reshape(-1,3) + self._grid_address[gp]
for neighbor in np.unique(np.dot(address % self._mesh, grid_order)):
self._set_phonon_py(neighbor)
tfreqs = get_tetrahedra_frequencies(
gp,
self._mesh,
[1, self._mesh[0], self._mesh[0] * self._mesh[1]],
self._grid_address,
thm.get_tetrahedra(),
np.arange(np.prod(self._mesh)),
self._frequencies)
for bi, frequencies in enumerate(tfreqs):
thm.set_segments_omegas(frequencies)
thm.run(self._frequencies[self._grid_point, self._band_indices] + infinitesmal)
iw = thm.get_integration_weight()
self._integration_weights[i, :, bi] = iw
def _set_integration_weights_py(self):
if self._bz_grid.store_dense_gp_map:
raise NotImplementedError("Only for type-I bz_map.")
if self._bz_grid.grid_matrix is not None:
raise NotImplementedError(
"Generalized regular grid is not supported.")
thm = TetrahedronMethod(self._bz_grid.microzone_lattice)
num_grid_points = len(self._grid_points)
num_band = len(self._primitive) * 3
self._integration_weights = np.zeros(
(num_grid_points, len(self._band_indices), num_band),
dtype="double")
for i, gp in enumerate(self._grid_points):
tfreqs = get_tetrahedra_frequencies(
gp,
self._bz_grid.D_diag,
self._bz_grid.addresses,
np.array(
np.dot(thm.get_tetrahedra(), self._bz_grid.P.T),
dtype="int_",
order="C",
),
self._grid_points,
self._frequencies,
grid_order=[
1,
self._bz_grid.D_diag[0],
self._bz_grid.D_diag[0] * self._bz_grid.D_diag[1],
],
lang="Py",
)
for bi, frequencies in enumerate(tfreqs):
thm.set_tetrahedra_omegas(frequencies)
thm.run(self._frequencies[self._grid_point,
self._band_indices])
iw = thm.get_integration_weight()
self._integration_weights[i, :, bi] = iw