def run(self):
for ph_mode in self._phonon_modes:
q, band_index, amplitude, argument = ph_mode
eigvals, eigvecs = get_eigenvectors(
q,
self._dm,
self._ddm,
perturbation=self._delta_q,
derivative_order=self._derivative_order,
nac_q_direction=self._nac_q_direction)
u = self._get_displacements(eigvecs[:, band_index], q, amplitude,
argument)
self._u.append(u)
self._eigvecs.append(eigvecs[:, band_index])
self._eigvals.append(eigvals[band_index])
def run(self):
"""Calculate modulations."""
for i, ph_mode in enumerate(self._phonon_modes):
q, band_index, amplitude, argument = ph_mode
eigvals, eigvecs = get_eigenvectors(
q,
self._dm,
self._ddm,
perturbation=self._delta_q,
derivative_order=self._derivative_order,
nac_q_direction=self._nac_q_direction,
)
u = self._get_displacements(eigvecs[:, band_index], q, amplitude, argument)
self._u[i] = u
self._eigvecs[i] = eigvecs[:, band_index]
self._eigvals[i] = eigvals[band_index]
def run(self):
for ph_mode in self._phonon_modes:
q, band_index, amplitude, argument = ph_mode
eigvals, eigvecs = get_eigenvectors(
q,
self._dm,
self._ddm,
perturbation=self._delta_q,
derivative_order=self._derivative_order,
nac_q_direction=self._nac_q_direction)
u = self._get_displacements(eigvecs[:, band_index],
q,
amplitude,
argument)
self._u.append(u)
self._eigvecs.append(eigvecs[:, band_index])
self._eigvals.append(eigvals[band_index])
def run(self):
for ph_mode in self._phonon_modes:
q, band_index, amplitude, argument = ph_mode
eigvals, eigvecs = get_eigenvectors(
q,
self._dm,
self._ddm,
perturbation=self._delta_q,
derivative_order=self._derivative_order,
nac_q_direction=self._nac_q_direction)
u = self._get_delta(eigvecs[:, band_index], q)
self._eigvecs.append(eigvecs[:, band_index])
self._eigvals.append(eigvals[band_index])
# Set phase of modulation so that phase of the element
# that has maximum absolute value becomes 0.
self._set_phase_of_modulation(u, argument)
self._delta_modulations.append(u * amplitude)
def run(self):
for ph_mode in self._phonon_modes:
q, band_index, amplitude, argument = ph_mode
eigvals, eigvecs = get_eigenvectors(
q,
self._dm,
self._ddm,
perturbation=self._delta_q,
derivative_order=self._derivative_order,
nac_q_direction=self._nac_q_direction)
u = self._get_delta(eigvecs[:, band_index], q)
self._eigvecs.append(eigvecs[:, band_index])
self._eigvals.append(eigvals[band_index])
# Set phase of modulation so that phase of the element
# that has maximum absolute value becomes 0.
self._set_phase_of_modulation(u, argument)
self._delta_modulations.append(u * amplitude)
