def _run_c(self):
import anharmonic._phono3py as phono3c
self.set_phonon(self._triplets_at_q.ravel())
num_band = self._primitive.get_number_of_atoms() * 3
svecs, multiplicity = get_smallest_vectors(self._supercell,
self._primitive,
self._symprec)
masses = np.array(self._primitive.get_masses(), dtype='double')
p2s = self._primitive.get_primitive_to_supercell_map()
s2p = self._primitive.get_supercell_to_primitive_map()
phono3c.interaction(self._interaction_strength,
self._frequencies,
self._eigenvectors,
self._triplets_at_q,
self._grid_address,
self._mesh,
self._fc3,
svecs,
multiplicity,
masses,
p2s,
s2p,
self._band_indices,
self._symmetrize_fc3_q,
self._cutoff_frequency)
self._interaction_strength *= self._unit_conversion
def _run_c(self, g_zero=None):
import anharmonic._phono3py as phono3c
num_band = self._primitive.get_number_of_atoms() * 3
svecs, multiplicity = get_smallest_vectors(self._supercell,
self._primitive,
self._symprec)
masses = np.array(self._primitive.get_masses(), dtype='double')
p2s = self._primitive.get_primitive_to_supercell_map()
s2p = self._primitive.get_supercell_to_primitive_map()
if g_zero is None:
_g_zero = np.zeros(self._interaction_strength.shape,
dtype='byte', order='C')
else:
_g_zero = g_zero
phono3c.interaction(self._interaction_strength,
_g_zero,
self._frequencies,
self._eigenvectors,
self._triplets_at_q,
self._grid_address,
self._mesh,
self._fc3,
svecs,
multiplicity,
masses,
p2s,
s2p,
self._band_indices,
self._symmetrize_fc3_q,
self._cutoff_frequency)
self._interaction_strength *= self._unit_conversion
def _run_c(self):
import anharmonic._phono3py as phono3c
self.set_phonon(self._triplets_at_q.ravel())
num_band = self._primitive.get_number_of_atoms() * 3
svecs, multiplicity = get_smallest_vectors(self._supercell,
self._primitive,
self._symprec)
masses = np.array(self._primitive.get_masses(), dtype='double')
p2s = self._primitive.get_primitive_to_supercell_map()
s2p = self._primitive.get_supercell_to_primitive_map()
phono3c.interaction(self._interaction_strength,
self._frequencies,
self._eigenvectors,
self._triplets_at_q,
self._grid_address,
self._mesh,
self._fc3,
svecs,
multiplicity,
masses,
p2s,
s2p,
self._band_indices,
self._symmetrize_fc3_q,
self._cutoff_frequency)
def _run_c(self, g_zero=None):
import anharmonic._phono3py as phono3c
num_band = self._primitive.get_number_of_atoms() * 3
svecs, multiplicity = get_smallest_vectors(self._supercell,
self._primitive,
self._symprec)
masses = np.array(self._primitive.get_masses(), dtype='double')
p2s = self._primitive.get_primitive_to_supercell_map()
s2p = self._primitive.get_supercell_to_primitive_map()
if g_zero is None:
_g_zero = np.zeros(self._interaction_strength.shape,
dtype='byte',
order='C')
else:
_g_zero = g_zero
phono3c.interaction(self._interaction_strength, _g_zero,
self._frequencies, self._eigenvectors,
self._triplets_at_q, self._grid_address,
self._mesh, self._fc3, svecs, multiplicity, masses,
p2s, s2p, self._band_indices,
self._symmetrize_fc3_q, self._cutoff_frequency)
self._interaction_strength *= self._unit_conversion
def _run_c(self, g_skip=None):
import anharmonic._phono3py as phono3c
if g_skip is None:
g_skip = np.zeros_like(self._interaction_strength_reduced, dtype="bool")
assert g_skip.shape == self._interaction_strength_reduced.shape
self._set_phonon_c()
masses = np.double(self._primitive.get_masses())
p2s = np.intc(self._primitive.get_primitive_to_supercell_map())
s2p = np.intc(self._primitive.get_supercell_to_primitive_map())
atc=np.intc(self._triplet_cut_super) # int type
atc_prim = np.intc(self._triplet_cut_prim) # int type
phono3c.interaction(self._interaction_strength_reduced,
self._frequencies,
self._eigenvectors,
self._triplets_at_q_reduced.copy(),
self._grid_address,
self._mesh,
self._fc3,
atc,
atc_prim,
g_skip,
self._svecs,
self._multiplicity,
np.double(masses),
p2s,
s2p,
self._band_indices,
self._symmetrize_fc3_q,
self._cutoff_frequency,
self._cutoff_hfrequency,
self._cutoff_delta)
phono3c.interaction_degeneracy_grid(self._interaction_strength_reduced,
self._degenerates,
self._triplets_at_q_reduced.astype('intc').copy(),
self._band_indices.astype('intc'))
