def _set_gamma_at_sigmas_lowmem(self, i):
band_indices = self._pp.get_band_indices()
(svecs, multiplicity, p2s, s2p,
masses) = self._pp.get_primitive_and_supercell_correspondence()
fc3 = self._pp.get_fc3()
triplets_at_q, weights_at_q, _, _ = self._pp.get_triplets_at_q()
bz_map = self._pp.get_bz_map()
symmetrize_fc3_q = 0
reciprocal_lattice = np.linalg.inv(self._pp.get_primitive().get_cell())
thm = TetrahedronMethod(reciprocal_lattice, mesh=self._mesh)
# It is assumed that self._sigmas = [None].
for j, sigma in enumerate(self._sigmas):
self._collision.set_sigma(sigma)
if self._is_N_U:
collisions = np.zeros(
(2, len(self._temperatures), len(band_indices)),
dtype='double',
order='C')
else:
collisions = np.zeros(
(len(self._temperatures), len(band_indices)),
dtype='double',
order='C')
import phono3py._phono3py as phono3c
phono3c.pp_collision(collisions, thm.get_tetrahedra(),
self._frequencies, self._eigenvectors,
triplets_at_q, weights_at_q,
self._grid_address, bz_map, self._mesh, fc3,
svecs, multiplicity, masses, p2s, s2p,
band_indices, self._temperatures,
self._is_N_U * 1, symmetrize_fc3_q,
self._cutoff_frequency)
col_unit_conv = self._collision.get_unit_conversion_factor()
pp_unit_conv = self._pp.get_unit_conversion_factor()
if self._is_N_U:
col = collisions.sum(axis=0)
col_N = collisions[0]
col_U = collisions[1]
else:
col = collisions
for k in range(len(self._temperatures)):
self._gamma[j, k, i, :] = average_by_degeneracy(
col[k] * col_unit_conv * pp_unit_conv, band_indices,
self._frequencies[self._grid_points[i]])
if self._is_N_U:
self._gamma_N[j, k, i, :] = average_by_degeneracy(
col_N[k] * col_unit_conv * pp_unit_conv, band_indices,
self._frequencies[self._grid_points[i]])
self._gamma_U[j, k, i, :] = average_by_degeneracy(
col_U[k] * col_unit_conv * pp_unit_conv, band_indices,
self._frequencies[self._grid_points[i]])
def _set_gamma_at_sigmas_lowmem(self, i):
"""Calculate gamma without storing ph-ph interaction strength.
`svecs` and `multi` below must not be simply replaced by
`self._pp.primitive.get_smallest_vectors()` because they must be in
dense format as always so in Interaction class instance.
`p2s`, `s2p`, and `masses` have to be also given from Interaction
class instance.
"""
band_indices = self._pp.band_indices
(
svecs,
multi,
p2s,
s2p,
masses,
) = self._pp.get_primitive_and_supercell_correspondence()
fc3 = self._pp.fc3
triplets_at_q, weights_at_q, _, _ = self._pp.get_triplets_at_q()
symmetrize_fc3_q = 0
if None in self._sigmas:
thm = TetrahedronMethod(self._pp.bz_grid.microzone_lattice)
# It is assumed that self._sigmas = [None].
for j, sigma in enumerate(self._sigmas):
self._collision.set_sigma(sigma)
if self._is_N_U:
collisions = np.zeros(
(2, len(self._temperatures), len(band_indices)),
dtype="double",
order="C",
)
else:
collisions = np.zeros(
(len(self._temperatures), len(band_indices)),
dtype="double",
order="C",
)
import phono3py._phono3py as phono3c
if sigma is None:
phono3c.pp_collision(
collisions,
np.array(
np.dot(thm.get_tetrahedra(), self._pp.bz_grid.P.T),
dtype="int_",
order="C",
),
self._frequencies,
self._eigenvectors,
triplets_at_q,
weights_at_q,
self._pp.bz_grid.addresses,
self._pp.bz_grid.gp_map,
self._pp.bz_grid.store_dense_gp_map * 1 + 1,
self._pp.bz_grid.D_diag,
self._pp.bz_grid.Q,
fc3,
svecs,
multi,
masses,
p2s,
s2p,
band_indices,
self._temperatures,
self._is_N_U * 1,
symmetrize_fc3_q,
self._pp.cutoff_frequency,
)
else:
if self._sigma_cutoff is None:
sigma_cutoff = -1
else:
sigma_cutoff = float(self._sigma_cutoff)
phono3c.pp_collision_with_sigma(
collisions,
sigma,
sigma_cutoff,
self._frequencies,
self._eigenvectors,
triplets_at_q,
weights_at_q,
self._pp.bz_grid.addresses,
self._pp.bz_grid.D_diag,
self._pp.bz_grid.Q,
fc3,
svecs,
multi,
masses,
p2s,
s2p,
band_indices,
self._temperatures,
self._is_N_U * 1,
symmetrize_fc3_q,
self._pp.cutoff_frequency,
)
col_unit_conv = self._collision.unit_conversion_factor
pp_unit_conv = self._pp.get_unit_conversion_factor()
if self._is_N_U:
col = collisions.sum(axis=0)
col_N = collisions[0]
col_U = collisions[1]
else:
col = collisions
for k in range(len(self._temperatures)):
self._gamma[j, k, i, :] = average_by_degeneracy(
col[k] * col_unit_conv * pp_unit_conv,
band_indices,
self._frequencies[self._grid_points[i]],
)
if self._is_N_U:
self._gamma_N[j, k, i, :] = average_by_degeneracy(
col_N[k] * col_unit_conv * pp_unit_conv,
band_indices,
self._frequencies[self._grid_points[i]],
)
self._gamma_U[j, k, i, :] = average_by_degeneracy(
col_U[k] * col_unit_conv * pp_unit_conv,
band_indices,
self._frequencies[self._grid_points[i]],
)