class Phono3pyIsotope:
def __init__(
self,
mesh,
primitive,
mass_variances=None, # length of list is num_atom.
band_indices=None,
sigmas=[],
frequency_factor_to_THz=VaspToTHz,
symprec=1e-5,
cutoff_frequency=None,
log_level=0,
lapack_zheev_uplo='L'):
self._sigmas = sigmas
self._log_level = log_level
self._iso = Isotope(mesh,
primitive,
mass_variances=mass_variances,
band_indices=band_indices,
frequency_factor_to_THz=frequency_factor_to_THz,
symprec=symprec,
cutoff_frequency=cutoff_frequency,
lapack_zheev_uplo=lapack_zheev_uplo)
def run(self, grid_points):
for gp in grid_points:
self._iso.set_grid_point(gp)
if self._log_level:
print "------ Isotope scattering ------"
print "Grid point: %d" % gp
adrs = self._iso.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh
print "q-point:", q
print "Phonon frequency:"
frequencies = self._iso.get_phonons()[0]
print frequencies[gp]
if self._sigmas:
for sigma in self._sigmas:
if sigma is None:
print "Tetrahedron method"
else:
print "Sigma:", sigma
self._iso.set_sigma(sigma)
self._iso.run()
print self._iso.get_gamma()
else:
print "sigma or tetrahedron method has to be set."
def set_dynamical_matrix(self,
fc2,
supercell,
primitive,
nac_params=None,
frequency_scale_factor=None,
decimals=None):
self._primitive = primitive
self._iso.set_dynamical_matrix(
fc2,
supercell,
primitive,
nac_params=nac_params,
frequency_scale_factor=frequency_scale_factor,
decimals=decimals)
def set_sigma(self, sigma):
self._iso.set_sigma(sigma)
class Phono3pyIsotope:
def __init__(
self,
mesh,
primitive,
mass_variances=None, # length of list is num_atom.
band_indices=None,
sigmas=None,
frequency_factor_to_THz=VaspToTHz,
symprec=1e-5,
cutoff_frequency=None,
lapack_zheev_uplo='L'):
if sigmas is None:
sigmas = []
self._mesh = mesh
self._sigmas = sigmas
self._iso = Isotope(mesh,
primitive,
mass_variances=mass_variances,
band_indices=band_indices,
frequency_factor_to_THz=frequency_factor_to_THz,
symprec=symprec,
cutoff_frequency=cutoff_frequency,
lapack_zheev_uplo=lapack_zheev_uplo)
def run(self, grid_points):
for gp in grid_points:
self._iso.set_grid_point(gp)
print("--------------- Isotope scattering ---------------")
print("Grid point: %d" % gp)
adrs = self._iso.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh
print("q-point: %s" % q)
if self._sigmas:
for sigma in self._sigmas:
if sigma is None:
print("Tetrahedron method")
else:
print("Sigma: %s" % sigma)
self._iso.set_sigma(sigma)
self._iso.run()
frequencies = self._iso.get_phonons()[0]
print('')
print("Phonon-isotope scattering rate in THz (1/4pi-tau)")
print(" Frequency Rate")
for g, f in zip(self._iso.get_gamma(), frequencies[gp]):
print("%8.3f %5.3e" % (f, g))
else:
print("sigma or tetrahedron method has to be set.")
def set_dynamical_matrix(self,
fc2,
supercell,
primitive,
nac_params=None,
frequency_scale_factor=None,
decimals=None):
self._primitive = primitive
self._iso.set_dynamical_matrix(
fc2,
supercell,
primitive,
nac_params=nac_params,
frequency_scale_factor=frequency_scale_factor,
decimals=decimals)
def set_sigma(self, sigma):
self._iso.set_sigma(sigma)
class Phono3pyIsotope:
def __init__(self,
mesh,
primitive,
mass_variances=None, # length of list is num_atom.
band_indices=None,
sigmas=None,
frequency_factor_to_THz=VaspToTHz,
symprec=1e-5,
cutoff_frequency=None,
lapack_zheev_uplo='L'):
if sigmas is None:
sigmas = []
self._mesh = mesh
self._sigmas = sigmas
self._iso = Isotope(mesh,
primitive,
mass_variances=mass_variances,
band_indices=band_indices,
frequency_factor_to_THz=frequency_factor_to_THz,
symprec=symprec,
cutoff_frequency=cutoff_frequency,
lapack_zheev_uplo=lapack_zheev_uplo)
def run(self, grid_points):
for gp in grid_points:
self._iso.set_grid_point(gp)
print("--------------- Isotope scattering ---------------")
print("Grid point: %d" % gp)
adrs = self._iso.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh
print("q-point: %s" % q)
if self._sigmas:
for sigma in self._sigmas:
if sigma is None:
print("Tetrahedron method")
else:
print("Sigma: %s" % sigma)
self._iso.set_sigma(sigma)
self._iso.run()
frequencies = self._iso.get_phonons()[0]
print('')
print("Phonon-isotope scattering rate in THz (1/4pi-tau)")
print(" Frequency Rate")
for g, f in zip(self._iso.get_gamma(), frequencies[gp]):
print("%8.3f %5.3e" % (f, g))
else:
print("sigma or tetrahedron method has to be set.")
def set_dynamical_matrix(self,
fc2,
supercell,
primitive,
nac_params=None,
frequency_scale_factor=None,
decimals=None):
self._primitive = primitive
self._iso.set_dynamical_matrix(
fc2,
supercell,
primitive,
nac_params=nac_params,
frequency_scale_factor=frequency_scale_factor,
decimals=decimals)
def set_sigma(self, sigma):
self._iso.set_sigma(sigma)
class Phono3pyIsotope:
def __init__(self,
mesh,
primitive,
mass_variances=None, # length of list is num_atom.
band_indices=None,
sigmas=[],
frequency_factor_to_THz=VaspToTHz,
symprec=1e-5,
cutoff_frequency=None,
log_level=0,
lapack_zheev_uplo='L'):
self._sigmas = sigmas
self._log_level = log_level
self._iso = Isotope(mesh,
primitive,
mass_variances=mass_variances,
band_indices=band_indices,
frequency_factor_to_THz=frequency_factor_to_THz,
symprec=symprec,
cutoff_frequency=cutoff_frequency,
lapack_zheev_uplo=lapack_zheev_uplo)
def run(self, grid_points):
for gp in grid_points:
self._iso.set_grid_point(gp)
if self._log_level:
print "------ Isotope scattering ------"
print "Grid point: %d" % gp
adrs = self._iso.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh
print "q-point:", q
print "Phonon frequency:"
frequencies = self._iso.get_phonons()[0]
print frequencies[gp]
if self._sigmas:
for sigma in self._sigmas:
if sigma is None:
print "Tetrahedron method"
else:
print "Sigma:", sigma
self._iso.set_sigma(sigma)
self._iso.run()
print self._iso.get_gamma()
else:
print "sigma or tetrahedron method has to be set."
def set_dynamical_matrix(self,
fc2,
supercell,
primitive,
nac_params=None,
frequency_scale_factor=None,
decimals=None):
self._primitive = primitive
self._iso.set_dynamical_matrix(
fc2,
supercell,
primitive,
nac_params=nac_params,
frequency_scale_factor=frequency_scale_factor,
decimals=decimals)
def set_sigma(self, sigma):
self._iso.set_sigma(sigma)