def set_moment(self,
order=1,
is_projection=False,
freq_min=None,
freq_max=None):
if self._mesh is None:
print("Warning: set_mesh has to be done before set_moment")
return False
else:
if is_projection:
if self._mesh.get_eigenvectors() is None:
print("Warning: Eigenvectors have to be calculated.")
return False
moment = PhononMoment(
self._mesh.get_frequencies(),
weights=self._mesh.get_weights(),
eigenvectors=self._mesh.get_eigenvectors())
else:
moment = PhononMoment(
self._mesh.get_frequencies(),
weights=self._mesh.get_weights())
if freq_min is not None or freq_max is not None:
moment.set_frequency_range(freq_min=freq_min,
freq_max=freq_max)
moment.run(order=order)
self._moment = moment.get_moment()
return True
def set_moment(self,
order=1,
is_projection=False,
freq_min=None,
freq_max=None):
if self._mesh is None:
print("Warning: set_mesh has to be done before set_moment")
return False
else:
if is_projection:
if self._mesh.get_eigenvectors() is None:
print("Warning: Eigenvectors have to be calculated.")
return False
moment = PhononMoment(
self._mesh.get_frequencies(),
weights=self._mesh.get_weights(),
eigenvectors=self._mesh.get_eigenvectors())
else:
moment = PhononMoment(
self._mesh.get_frequencies(),
weights=self._mesh.get_weights())
if freq_min is not None or freq_max is not None:
moment.set_frequency_range(freq_min=freq_min,
freq_max=freq_max)
moment.run(order=order)
self._moment = moment.get_moment()
return True
def test_moment(self):
data = np.loadtxt(StringIO(result_full_range), dtype='double')
phonon = self._get_phonon(self._cell)
moment = phonon.run_mesh([13, 13, 13],
with_eigenvectors=True,
is_mesh_symmetry=False)
num_atom = phonon.get_primitive().get_number_of_atoms()
q = phonon.mesh.qpoints
w = phonon.mesh.weights
f = phonon.mesh.frequencies
e = phonon.mesh.eigenvectors
vals = np.zeros((6, num_atom + 1), dtype='double')
moment = PhononMoment(f, w)
for i in range(3):
moment.run(order=i)
vals[i, 0] = moment.get_moment()
self.assertTrue(np.abs(moment.get_moment() - data[i, 0]) < 1e-5)
moment = PhononMoment(f, w, eigenvectors=e)
for i in range(3):
moment.run(order=i)
moms = moment.get_moment()
vals[i, 1:] = moms
self.assertTrue((np.abs(moms - data[i, 1:]) < 1e-5).all())
moment = PhononMoment(f, w)
moment.set_frequency_range(freq_min=3, freq_max=4)
for i in range(3):
moment.run(order=i)
vals[i + 3, 0] = moment.get_moment()
self.assertTrue(
np.abs(moment.get_moment() - data[i + 3, 0]) < 1e-5)
moment = PhononMoment(f, w, eigenvectors=e)
moment.set_frequency_range(freq_min=3, freq_max=4)
for i in range(3):
moment.run(order=i)
moms = moment.get_moment()
vals[i + 3, 1:] = moms
self.assertTrue((np.abs(moms - data[i + 3, 1:]) < 1e-5).all())
def test_moment(self):
data = np.loadtxt(StringIO(result_full_range), dtype='double')
phonon = self._get_phonon(self._cell)
moment = phonon.run_mesh([13, 13, 13],
with_eigenvectors=True,
is_mesh_symmetry=False)
num_atom = phonon.get_primitive().get_number_of_atoms()
q = phonon.mesh.qpoints
w = phonon.mesh.weights
f = phonon.mesh.frequencies
e = phonon.mesh.eigenvectors
vals = np.zeros((6, num_atom + 1), dtype='double')
moment = PhononMoment(f, w)
for i in range(3):
moment.run(order=i)
vals[i, 0] = moment.get_moment()
self.assertTrue(np.abs(moment.get_moment() - data[i, 0]) < 1e-5)
moment = PhononMoment(f, w, eigenvectors=e)
for i in range(3):
moment.run(order=i)
moms = moment.get_moment()
vals[i, 1:] = moms
self.assertTrue((np.abs(moms - data[i, 1:]) < 1e-5).all())
moment = PhononMoment(f, w)
moment.set_frequency_range(freq_min=3, freq_max=4)
for i in range(3):
moment.run(order=i)
vals[i + 3, 0] = moment.get_moment()
self.assertTrue(
np.abs(moment.get_moment() - data[i + 3, 0]) < 1e-5)
moment = PhononMoment(f, w, eigenvectors=e)
moment.set_frequency_range(freq_min=3, freq_max=4)
for i in range(3):
moment.run(order=i)
moms = moment.get_moment()
vals[i + 3, 1:] = moms
self.assertTrue((np.abs(moms - data[i + 3, 1:]) < 1e-5).all())
