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 set_mesh(self, mesh):
rec_lat = np.linalg.inv(self._primitive.get_cell())
self._qpoints, self._weights = get_qpoints(
mesh,
rec_lat,
is_gamma_center=True,
rotations=self._point_group_opts)
def __init__(
self,
dynmat,
dynmat_plus,
dynmat_minus,
mesh,
delta_strain=None,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True,
rotations=None, # Point group operations in real space
factor=VaspToTHz,
):
"""Init method."""
super().__init__(dynmat,
dynmat_plus,
dynmat_minus,
delta_strain=delta_strain)
self._mesh = np.array(mesh, dtype="intc")
self._factor = factor
self._cell = dynmat.primitive
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(self._cell.cell),
q_mesh_shift=shift,
is_time_reversal=is_time_reversal,
is_gamma_center=is_gamma_center,
rotations=rotations,
is_mesh_symmetry=is_mesh_symmetry,
)
self.set_qpoints(self._qpoints)
self._gamma = self._gruneisen
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,
dynmat,
dynmat_plus,
dynmat_minus,
mesh,
delta_strain=None,
shift=None,
is_time_reversal=True,
is_gamma_center=False,
is_mesh_symmetry=True,
rotations=None, # Point group operations in real space
factor=VaspToTHz):
GruneisenBase.__init__(self,
dynmat,
dynmat_plus,
dynmat_minus,
delta_strain=delta_strain)
self._mesh = np.array(mesh, dtype='intc')
self._factor = factor
primitive = dynmat.get_primitive()
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=rotations,
is_mesh_symmetry=is_mesh_symmetry)
self.set_qpoints(self._qpoints)
self._gamma = self._gruneisen
self._frequencies = np.sqrt(
abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor
def set_sampling_mesh(self, mesh, shift=None, is_gamma_center=False):
self._run_mode = 'mesh'
self._mesh = mesh
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(self._pcell.get_cell()),
q_mesh_shift=shift,
is_gamma_center=is_gamma_center)
def set_sampling_mesh(self,
mesh,
shift=None,
is_gamma_center=False):
self._run_mode = 'mesh'
self._mesh = mesh
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(self._pcell.get_cell()),
q_mesh_shift=shift,
is_gamma_center=is_gamma_center)
def set_sampling_mesh(self,
mesh,
rotations=None,
shift=None,
is_gamma_center=False):
self._run_mode = 'mesh'
self._mesh = np.array(mesh, dtype='intc')
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(self._pcell.get_cell()),
q_mesh_shift=shift,
is_gamma_center=is_gamma_center,
rotations=rotations)
def set_sampling_mesh(
self, mesh, rotations=None, shift=None, is_gamma_center=False
):
"""Set sampling mesh."""
self._run_mode = "mesh"
self._mesh = np.array(mesh, dtype="intc")
self._qpoints, self._weights = get_qpoints(
self._mesh,
np.linalg.inv(self._pcell.cell),
q_mesh_shift=shift,
is_gamma_center=is_gamma_center,
rotations=rotations,
)
def set_mesh(self, mesh):
rec_lat = np.linalg.inv(self._primitive.get_cell())
self._qpoints, self._weights = get_qpoints(
mesh, rec_lat, is_gamma_center=True, rotations=self._point_group_opts
)
