def __init__(self,
phonon,
phonon_plus,
phonon_minus,
mesh,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True):
self._mesh = mesh
self._factor = phonon.get_unit_conversion_factor(),
primitive = phonon.get_primitive()
primitive_symmetry = phonon.get_primitive_symmetry()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix(),
primitive.get_volume(),
phonon_plus.get_primitive().get_volume(),
phonon_minus.get_primitive().get_volume())
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(primitive.get_cell()),
q_mesh_shift=shift,
is_time_reversal=is_time_reversal,
is_gamma_center=is_gamma_center,
rotations=primitive_symmetry.get_pointgroup_operations(),
is_mesh_symmetry=is_mesh_symmetry)
gruneisen.set_qpoints(self._qpoints)
self._gamma = gruneisen.get_gruneisen()
self._eigenvalues = gruneisen.get_eigenvalues()
self._frequencies = np.sqrt(
abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor
def __init__(self,
phonon,
phonon_plus,
phonon_minus,
mesh,
grid_shift=None,
is_gamma_center=False,
symprec=1e-5):
self._mesh = mesh
self._factor = phonon.get_unit_conversion_factor(),
primitive = phonon.get_primitive()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix(),
primitive.get_volume(),
phonon_plus.get_primitive().get_volume(),
phonon_minus.get_primitive().get_volume())
self._qpoints, self._weights = get_qpoints(self._mesh,
primitive,
grid_shift,
is_gamma_center,
symprec=symprec)
gruneisen.set_qpoints(self._qpoints)
self._gamma = gruneisen.get_gruneisen()
self._eigenvalues = gruneisen.get_eigenvalues()
self._frequencies = np.sqrt(
abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor
def __init__(self,
phonon,
phonon_plus,
phonon_minus,
mesh,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True):
self._phonon = phonon
self._mesh = np.array(mesh, dtype='intc')
self._factor = phonon.get_unit_conversion_factor(),
primitive = phonon.get_primitive()
primitive_symmetry = phonon.get_primitive_symmetry()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix())
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(primitive.get_cell()),
q_mesh_shift=shift,
is_time_reversal=is_time_reversal,
is_gamma_center=is_gamma_center,
rotations=primitive_symmetry.get_pointgroup_operations(),
is_mesh_symmetry=is_mesh_symmetry)
gruneisen.set_qpoints(self._qpoints)
self._gamma = gruneisen.get_gruneisen()
self._gamma_prime = gruneisen.get_gamma_prime()
self._eigenvalues = gruneisen.get_eigenvalues()
self._frequencies = np.sqrt(
abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor
def __init__(self,
phonon,
phonon_plus,
phonon_minus,
paths,
num_points):
self._num_points = num_points
primitive = phonon.get_primitive()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix(),
primitive.get_volume(),
phonon_plus.get_primitive().get_volume(),
phonon_minus.get_primitive().get_volume(),
is_band_connection=True)
rec_vectors = np.linalg.inv(primitive.get_cell())
factor = phonon.get_unit_conversion_factor(),
distance_shift = 0.0
self._paths = []
for path in paths:
qpoints, distances = _get_band_qpoints(path[0],
path[1],
rec_vectors,
num_points=num_points)
gruneisen.set_qpoints(qpoints)
gamma = gruneisen.get_gruneisen()
eigenvalues = gruneisen.get_eigenvalues()
frequencies = np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues) * factor
distances_with_shift = distances + distance_shift
self._paths.append([qpoints,
distances,
gamma,
eigenvalues,
frequencies,
distances_with_shift])
distance_shift = distances_with_shift[-1]
def __init__(self, phonon, phonon_plus, phonon_minus, paths, num_points):
self._num_points = num_points
primitive = phonon.get_primitive()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix(),
is_band_connection=True)
rec_vectors = np.linalg.inv(primitive.get_cell())
factor = phonon.get_unit_conversion_factor(),
distance_shift = 0.0
self._paths = []
for path in paths:
qpoints, distances = _get_band_qpoints(path[0],
path[1],
rec_vectors,
num_points=num_points)
gruneisen.set_qpoints(qpoints)
gamma = gruneisen.get_gruneisen()
eigenvalues = gruneisen.get_eigenvalues()
frequencies = np.sqrt(
abs(eigenvalues)) * np.sign(eigenvalues) * factor
distances_with_shift = distances + distance_shift
self._paths.append([
qpoints, distances, gamma, eigenvalues, frequencies,
distances_with_shift
])
distance_shift = distances_with_shift[-1]
def __init__(self,
phonon,
phonon_plus,
phonon_minus,
mesh,
grid_shift=None,
is_gamma_center=False,
symprec=1e-5):
self._mesh = mesh
self._factor = phonon.get_unit_conversion_factor(),
primitive = phonon.get_primitive()
gruneisen = Gruneisen(phonon.get_dynamical_matrix(),
phonon_plus.get_dynamical_matrix(),
phonon_minus.get_dynamical_matrix(),
primitive.get_volume(),
phonon_plus.get_primitive().get_volume(),
phonon_minus.get_primitive().get_volume())
self._qpoints, self._weights = get_qpoints(self._mesh,
primitive,
grid_shift,
is_gamma_center,
symprec=symprec)
gruneisen.set_qpoints(self._qpoints)
self._gamma = gruneisen.get_gruneisen()
self._eigenvalues = gruneisen.get_eigenvalues()
self._frequencies = np.sqrt(abs(self._eigenvalues)) * np.sign(
self._eigenvalues) * self._factor
