def _set_vectors_and_supercell(self):
phonon_modes = [[self._qpoint, i, 1, 0] for i in self._band_indices]
self._phonon.set_modulations(self._modulation_dimension, phonon_modes)
modulations, supercell = self._phonon.get_delta_modulations()
self._vectors = [delta.T for delta in modulations]
self._supercell = atoms2cell(supercell)
self._lattice = self._supercell.get_lattice()
self._lattice_inv = np.linalg.inv(self._lattice)
self._positions = np.dot(self._lattice, self._supercell.get_points())
def _set_vectors_and_supercell(self):
phonon_modes = [[self._qpoint, i, 1, 0]
for i in self._band_indices]
self._phonon.set_modulations(self._modulation_dimension,
phonon_modes)
modulations, supercell = self._phonon.get_delta_modulations()
self._vectors = [delta.T for delta in modulations]
self._supercell = atoms2cell(supercell)
self._lattice = self._supercell.get_lattice()
self._lattice_inv = np.linalg.inv(self._lattice)
self._positions = np.dot(self._lattice, self._supercell.get_points())
def _set_best_arguments_of_vectors_and_supercell(self):
phonon_modes = [[self._qpoint, i, 1, 0] for i in self._band_indices]
self._phonon.set_modulations(self._modulation_dimension, phonon_modes)
modulations, supercell = self._phonon.get_delta_modulations()
self._supercell = atoms2cell(supercell)
vectors = []
arguments = []
for i, deltas in enumerate(modulations):
argument, indices = self._best_argument(deltas.T)
arguments.append([argument, indices])
vectors.append((deltas.T * np.exp(-1j * argument)).real)
self._vectors = vectors
self._arguments = arguments
def _set_best_arguments_of_vectors_and_supercell(self):
phonon_modes = [[self._qpoint, i, 1, 0]
for i in self._band_indices]
self._phonon.set_modulations(self._modulation_dimension, phonon_modes)
modulations, supercell = self._phonon.get_delta_modulations()
self._supercell = atoms2cell(supercell)
vectors = []
arguments = []
for i, deltas in enumerate(modulations):
argument, indices = self._best_argument(deltas.T)
arguments.append([argument, indices])
vectors.append((deltas.T * np.exp(-1j * argument)).real)
self._vectors = vectors
self._arguments = arguments
