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_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'))