def set_mesh(self,
mesh,
shift=None,
is_time_reversal=True,
is_mesh_symmetry=True,
is_eigenvectors=False,
is_gamma_center=False,
run_immediately=True):
if self._dynamical_matrix is None:
print("Warning: Dynamical matrix has not yet built.")
self._mesh = None
return False
self._mesh = Mesh(
self._dynamical_matrix,
mesh,
shift=shift,
is_time_reversal=is_time_reversal,
is_mesh_symmetry=is_mesh_symmetry,
is_eigenvectors=is_eigenvectors,
is_gamma_center=is_gamma_center,
group_velocity=self._group_velocity,
rotations=self._primitive_symmetry.get_pointgroup_operations(),
factor=self._factor,
use_lapack_solver=self._use_lapack_solver)
if run_immediately:
self._mesh.run()
return True
def _test_Mesh(ph_nacl):
mesh_obj = Mesh(ph_nacl.dynamical_matrix, [10, 10, 10],
with_eigenvectors=True)
mesh_obj.run()
for i, x in enumerate(mesh_obj):
pass
for j, x in enumerate(mesh_obj):
pass
assert i == j
assert id(mesh_obj.dynamical_matrix) == id(mesh_obj.get_dynamical_matrix())
def testMesh(self):
phonon = self._get_phonon()
mesh_obj = Mesh(phonon.dynamical_matrix, [10, 10, 10],
is_eigenvectors=True)
mesh_obj.run()
for i, x in enumerate(mesh_obj):
pass
for j, x in enumerate(mesh_obj):
pass
assert i == j
self.assertTrue(
id(mesh_obj.dynamical_matrix) == id(
mesh_obj.get_dynamical_matrix()))
def set_mesh(self,
mesh,
shift=None,
is_time_reversal=True,
is_mesh_symmetry=True,
is_eigenvectors=False,
is_gamma_center=False):
self._set_dynamical_matrix()
self._mesh = Mesh(
self._dynamical_matrix,
mesh,
shift=shift,
is_time_reversal=is_time_reversal,
is_mesh_symmetry=is_mesh_symmetry,
is_eigenvectors=is_eigenvectors,
is_gamma_center=is_gamma_center,
group_velocity=self._group_velocity,
rotations=self._primitive_symmetry.get_pointgroup_operations(),
factor=self._factor)
def set_mesh(self,
mesh,
shift=None,
is_time_reversal=True,
is_symmetry=True,
is_band_connection=False,
is_eigenvectors=False,
is_gamma_center=False):
self._mesh = Mesh(self._dynamical_matrix,
self._primitive,
mesh,
shift=shift,
is_time_reversal=is_time_reversal,
is_mesh_symmetry=is_symmetry,
is_eigenvectors=is_eigenvectors,
is_band_connection=is_band_connection,
is_gamma_center=is_gamma_center,
group_velocity=self._group_velocity,
factor=self._factor,
symprec=self._symprec)
