def _set_integration_weights_c(self, thm, infinitesmal=1e-10):
# infinitesmal is to prevent divergence of the results
import anharmonic._phono3py as phono3c
unique_vertices = thm.get_unique_tetrahedra_vertices()
neighboring_grid_points = np.zeros(len(unique_vertices) *
len(self._grid_points2),
dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
self._grid_points2.astype("intc").copy(),
unique_vertices.astype("intc").copy(),
self._mesh.astype("intc").copy(),
self._grid_address.astype("intc").copy(),
self._bz_map.astype("intc").copy())
self._set_phonon_c(np.unique(neighboring_grid_points))
freq_points = np.array(
self._frequencies[self._grid_point, self._band_indices] +
infinitesmal,
dtype='double',
order='C')
phono3c.integration_weights(self._integration_weights,
freq_points.astype("double").copy(),
thm.get_tetrahedra(),
self._mesh.astype("intc").copy(),
self._grid_points2.astype("intc").copy(),
self._frequencies, self._grid_address,
self._bz_map)
def _set_triplets_integration_weights_c(g,
interaction,
frequency_points,
neighboring_phonons=True):
import anharmonic._phono3py as phono3c
reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
mesh = interaction.get_mesh_numbers()
thm = TetrahedronMethod(reciprocal_lattice, mesh=mesh)
grid_address = interaction.get_grid_address()
bz_map = interaction.get_bz_map()
triplets_at_q = interaction.get_triplets_at_q()[0]
if neighboring_phonons:
unique_vertices = thm.get_unique_tetrahedra_vertices()
for i, j in zip((1, 2), (1, -1)):
neighboring_grid_points = np.zeros(len(unique_vertices) *
len(triplets_at_q),
dtype='intc')
phono3c.neighboring_grid_points(neighboring_grid_points,
triplets_at_q[:, i].flatten(),
j * unique_vertices, mesh,
grid_address, bz_map)
interaction.set_phonon(np.unique(neighboring_grid_points))
phono3c.triplets_integration_weights(g, frequency_points,
thm.get_tetrahedra(), mesh,
triplets_at_q,
interaction.get_phonons()[0],
grid_address, bz_map)
def _set_integration_weights_c(self, thm):
import anharmonic._phono3py as phono3c
unique_vertices = thm.get_unique_tetrahedra_vertices()
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(self._grid_points), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
self._grid_points,
unique_vertices,
self._mesh,
self._grid_address,
self._bz_map)
self._set_phonon_c(np.unique(neighboring_grid_points))
freq_points = np.array(
self._frequencies[self._grid_point, self._band_indices],
dtype='double', order='C')
phono3c.integration_weights(
self._integration_weights,
freq_points,
thm.get_tetrahedra(),
self._mesh,
self._grid_points,
self._frequencies,
self._grid_address,
self._bz_map)
def _set_integration_weights_c(self, thm):
import anharmonic._phono3py as phono3c
unique_vertices = thm.get_unique_tetrahedra_vertices()
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(self._grid_points), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
self._grid_points,
unique_vertices,
self._mesh,
self._grid_address,
self._bz_map)
self._set_phonon_c(np.unique(neighboring_grid_points))
freq_points = np.array(
self._frequencies[self._grid_point, self._band_indices],
dtype='double', order='C')
phono3c.integration_weights(
self._integration_weights,
freq_points,
thm.get_tetrahedra(),
self._mesh,
self._grid_points,
self._frequencies,
self._grid_address,
self._bz_map)
def _set_triplets_integration_weights_c(g, interaction, frequency_points):
import anharmonic._phono3py as phono3c
reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
mesh = interaction.get_mesh_numbers()
thm = TetrahedronMethod(reciprocal_lattice, mesh=mesh)
grid_address = interaction.get_grid_address()
bz_map = interaction.get_bz_map()
triplets_at_q = interaction.get_triplets_at_q()[0]
unique_vertices = thm.get_unique_tetrahedra_vertices()
for i, j in zip((1, 2), (1, -1)):
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(triplets_at_q), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
triplets_at_q[:, i].flatten(),
j * unique_vertices,
mesh,
grid_address,
bz_map)
interaction.set_phonon(np.unique(neighboring_grid_points))
phono3c.triplets_integration_weights(
g,
np.array(frequency_points, dtype='double'),
thm.get_tetrahedra(),
mesh,
triplets_at_q,
interaction.get_phonons()[0],
grid_address,
bz_map)
def _set_triplets_integration_weights_c(g,
interaction,
frequency_points=None,
neighboring_phonons=True,
triplets_at_q=None,
band_indices=None,
is_triplet_symmetry=False):
import anharmonic._phono3py as phono3c
if triplets_at_q == None:
triplets_at_q = interaction.get_triplets_at_q()[0]
if len(triplets_at_q) == 0:
return
reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
mesh = interaction.get_mesh_numbers()
thm = TetrahedronMethod(reciprocal_lattice, mesh=mesh)
grid_address = interaction.get_grid_address()
bz_map = interaction.get_bz_map()
if neighboring_phonons:
unique_vertices = thm.get_unique_tetrahedra_vertices()
for i in (1, 2, 0): # index inside a triplet
for j in (1, -1):
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(np.unique(triplets_at_q[:, i])),
dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
np.unique(triplets_at_q[:, i]).astype("intc"),
j * unique_vertices, mesh, grid_address, bz_map)
interaction.set_phonons(np.unique(neighboring_grid_points))
frequencies = interaction.get_phonons()[0]
if len(np.where(mesh == 1)[0]) < 2:
if band_indices is None:
phono3c.triplets_integration_weights_fpoints(
g, frequency_points,
thm.get_tetrahedra().astype("intc").copy(), mesh,
triplets_at_q, frequencies, grid_address, bz_map)
else:
phono3c.triplets_integration_weights(
g,
thm.get_tetrahedra().astype("intc").copy(),
mesh, triplets_at_q, frequencies,
np.array(band_indices, dtype='intc'), grid_address, bz_map,
is_triplet_symmetry)
else: # 1D case
possible_shift = np.array((np.array(mesh) != 1), dtype='intc')
relative_address = np.array(
[[[0, 0, 0], possible_shift], [[0, 0, 0], -possible_shift]],
dtype="intc")
if band_indices is None:
phono3c.triplets_integration_weights_1D_fpoints(
g, frequency_points, relative_address, mesh, triplets_at_q,
frequencies, grid_address, bz_map)
else:
phono3c.triplets_integration_weights_1D(
g, relative_address, mesh, triplets_at_q, frequencies,
np.array(band_indices, dtype='intc'), grid_address, bz_map,
is_triplet_symmetry)
def _set_integration_weights_c(self, thm, infinitesmal = 1e-10):
# infinitesmal is to prevent divergence of the results
import anharmonic._phono3py as phono3c
unique_vertices = thm.get_unique_tetrahedra_vertices()
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(self._grid_points2), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
self._grid_points2.astype("intc").copy(),
unique_vertices.astype("intc").copy(),
self._mesh.astype("intc").copy(),
self._grid_address.astype("intc").copy(),
self._bz_map.astype("intc").copy())
self._set_phonon_c(np.unique(neighboring_grid_points))
freq_points = np.array(
self._frequencies[self._grid_point, self._band_indices] + infinitesmal,
dtype='double', order='C')
phono3c.integration_weights(
self._integration_weights,
freq_points.astype("double").copy(),
thm.get_tetrahedra(),
self._mesh.astype("intc").copy(),
self._grid_points2.astype("intc").copy(),
self._frequencies,
self._grid_address,
self._bz_map)
def _run_c_tetrahedron_method(self):
"""
This is not very faster than _run_c_tetrahedron_method and
use much more memory space. So this function is not set as default.
"""
import anharmonic._phono3py as phono3c
thm = self._tetrahedron_method
unique_vertices = thm.get_unique_tetrahedra_vertices()
for i, j in zip((1, 2), (1, -1)):
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(self._triplets_at_q), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
self._triplets_at_q[:, i].flatten(),
j * unique_vertices,
self._mesh,
self._grid_address,
self._bz_map)
self._set_phonon(np.unique(neighboring_grid_points))
f_max = np.max(self._frequencies) * 2 + self._frequency_step / 10
f_min = np.min(self._frequencies) * 2
frequency_points = np.arange(f_min, f_max, self._frequency_step,
dtype='double')
num_band = self._num_band
num_triplets = len(self._triplets_at_q)
num_freq_points = len(frequency_points)
g = np.zeros((num_triplets, num_freq_points, num_band, num_band, 2),
dtype='double')
phono3c.triplets_integration_weights(
g,
frequency_points,
thm.get_tetrahedra(),
self._mesh,
self._triplets_at_q,
self._frequencies,
self._grid_address,
self._bz_map)
jdos = np.tensordot(g, self._weights_at_q, axes=([0, 0]))
jdos = jdos.sum(axis=1).sum(axis=1)[:, 0]
self._joint_dos = jdos / np.prod(self._mesh)
self._frequency_points = frequency_points
def _set_triplets_integration_weights_c(g,
interaction,
frequency_points = None,
neighboring_phonons=True,
triplets_at_q=None,
band_indices=None,
is_triplet_symmetry=False):
import anharmonic._phono3py as phono3c
if triplets_at_q == None:
triplets_at_q = interaction.get_triplets_at_q()[0]
if len(triplets_at_q) == 0:
return
reciprocal_lattice = np.linalg.inv(interaction.get_primitive().get_cell())
mesh = interaction.get_mesh_numbers()
thm = TetrahedronMethod(reciprocal_lattice, mesh=mesh)
grid_address = interaction.get_grid_address()
bz_map = interaction.get_bz_map()
if neighboring_phonons:
unique_vertices = thm.get_unique_tetrahedra_vertices()
for i in (1, 2, 0): # index inside a triplet
for j in (1, -1):
neighboring_grid_points = np.zeros(
len(unique_vertices) * len(np.unique(triplets_at_q[:, i])), dtype='intc')
phono3c.neighboring_grid_points(
neighboring_grid_points,
np.unique(triplets_at_q[:, i]).astype("intc"),
j * unique_vertices,
mesh,
grid_address,
bz_map)
interaction.set_phonons(np.unique(neighboring_grid_points))
frequencies = interaction.get_phonons()[0]
if len(np.where(mesh == 1)[0]) < 2:
if band_indices is None:
phono3c.triplets_integration_weights_fpoints(
g,
frequency_points,
thm.get_tetrahedra().astype("intc").copy(),
mesh,
triplets_at_q,
frequencies,
grid_address,
bz_map)
else:
phono3c.triplets_integration_weights(
g,
thm.get_tetrahedra().astype("intc").copy(),
mesh,
triplets_at_q,
frequencies,
np.array(band_indices, dtype='intc'),
grid_address,
bz_map,
is_triplet_symmetry)
else: # 1D case
possible_shift = np.array((np.array(mesh) != 1), dtype='intc')
relative_address = np.array([[[0, 0, 0],
possible_shift],
[[0, 0, 0],
-possible_shift]], dtype="intc")
if band_indices is None:
phono3c.triplets_integration_weights_1D_fpoints(
g,
frequency_points,
relative_address,
mesh,
triplets_at_q,
frequencies,
grid_address,
bz_map)
else:
phono3c.triplets_integration_weights_1D(
g,
relative_address,
mesh,
triplets_at_q,
frequencies,
np.array(band_indices, dtype='intc'),
grid_address,
bz_map,
is_triplet_symmetry)
