class Phono3pyJointDos(object):
def __init__(self,
supercell,
primitive,
mesh,
fc2,
nac_params=None,
nac_q_direction=None,
sigmas=None,
cutoff_frequency=1e-4,
frequency_step=None,
num_frequency_points=None,
temperatures=None,
frequency_factor_to_THz=VaspToTHz,
frequency_scale_factor=None,
is_mesh_symmetry=True,
symprec=1e-5,
output_filename=None,
log_level=0):
if sigmas is None:
self._sigmas = [None]
else:
self._sigmas = sigmas
self._supercell = supercell
self._primitive = primitive
self._mesh = mesh
self._fc2 = fc2
self._nac_params = nac_params
self._nac_q_direction = nac_q_direction
self._cutoff_frequency = cutoff_frequency
self._frequency_step = frequency_step
self._num_frequency_points = num_frequency_points
self._temperatures = temperatures
self._frequency_factor_to_THz = frequency_factor_to_THz
self._frequency_scale_factor = frequency_scale_factor
self._is_mesh_symmetry = is_mesh_symmetry
self._symprec = symprec
self._filename = output_filename
self._log_level = log_level
self._jdos = JointDos(
self._mesh,
self._primitive,
self._supercell,
self._fc2,
nac_params=self._nac_params,
nac_q_direction=self._nac_q_direction,
cutoff_frequency=self._cutoff_frequency,
frequency_step=self._frequency_step,
num_frequency_points=self._num_frequency_points,
temperatures=self._temperatures,
frequency_factor_to_THz=self._frequency_factor_to_THz,
frequency_scale_factor=self._frequency_scale_factor,
is_mesh_symmetry=self._is_mesh_symmetry,
symprec=self._symprec,
filename=output_filename,
log_level=self._log_level)
def run(self, grid_points):
for gp in grid_points:
self._jdos.set_grid_point(gp)
if self._log_level:
weights = self._jdos.get_triplets_at_q()[1]
print("--------------------------------- Joint DOS "
"---------------------------------")
print("Grid point: %d" % gp)
print("Number of ir-triplets: "
"%d / %d" % (len(weights), weights.sum()))
adrs = self._jdos.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh
print("q-point: %s" % q)
print("Phonon frequency:")
frequencies = self._jdos.get_phonons()[0]
print("%s" % frequencies[gp])
if self._sigmas:
for sigma in self._sigmas:
if sigma is None:
print("Tetrahedron method")
else:
print("Sigma: %s" % sigma)
self._jdos.set_sigma(sigma)
self._jdos.run()
self._write(gp, sigma=sigma)
else:
print("sigma or tetrahedron method has to be set.")
def _write(self, gp, sigma=None):
write_joint_dos(gp,
self._mesh,
self._jdos.get_frequency_points(),
self._jdos.get_joint_dos(),
sigma=sigma,
temperatures=self._temperatures,
filename=self._filename,
is_mesh_symmetry=self._is_mesh_symmetry)
class Phono3pyJointDos(object):
def __init__(self,
supercell,
primitive,
mesh,
fc2,
nac_params=None,
nac_q_direction=None,
sigmas=None,
cutoff_frequency=1e-4,
frequency_step=None,
num_frequency_points=None,
temperatures=None,
frequency_factor_to_THz=VaspToTHz,
frequency_scale_factor=None,
is_mesh_symmetry=True,
symprec=1e-5,
output_filename=None,
log_level=0):
if sigmas is None:
self._sigmas = [None]
else:
self._sigmas = sigmas
self._supercell = supercell
self._primitive = primitive
self._mesh_numbers = mesh
self._fc2 = fc2
self._nac_params = nac_params
self._nac_q_direction = nac_q_direction
self._cutoff_frequency = cutoff_frequency
self._frequency_step = frequency_step
self._num_frequency_points = num_frequency_points
self._temperatures = temperatures
self._frequency_factor_to_THz = frequency_factor_to_THz
self._frequency_scale_factor = frequency_scale_factor
self._is_mesh_symmetry = is_mesh_symmetry
self._symprec = symprec
self._filename = output_filename
self._log_level = log_level
self._jdos = JointDos(
self._mesh_numbers,
self._primitive,
self._supercell,
self._fc2,
nac_params=self._nac_params,
nac_q_direction=self._nac_q_direction,
cutoff_frequency=self._cutoff_frequency,
frequency_step=self._frequency_step,
num_frequency_points=self._num_frequency_points,
temperatures=self._temperatures,
frequency_factor_to_THz=self._frequency_factor_to_THz,
frequency_scale_factor=self._frequency_scale_factor,
is_mesh_symmetry=self._is_mesh_symmetry,
symprec=self._symprec,
filename=output_filename,
log_level=self._log_level)
def run(self, grid_points):
if self._log_level:
print("--------------------------------- Joint DOS "
"---------------------------------")
print("Sampling mesh: [ %d %d %d ]" % tuple(self._mesh_numbers))
for i, gp in enumerate(grid_points):
self._jdos.set_grid_point(gp)
if self._log_level:
weights = self._jdos.get_triplets_at_q()[1]
print("======================= "
"Grid point %d (%d/%d) "
"=======================" % (gp, i + 1, len(grid_points)))
adrs = self._jdos.get_grid_address()[gp]
q = adrs.astype('double') / self._mesh_numbers
print("q-point: (%5.2f %5.2f %5.2f)" % tuple(q))
print("Number of triplets: %d" % len(weights))
print("Frequency")
for f in self._jdos.get_phonons()[0][gp]:
print("%8.3f" % f)
if self._sigmas:
for sigma in self._sigmas:
if self._log_level:
if sigma is None:
print("Tetrahedron method is used.")
else:
print("Smearing method with sigma=%s is used." % sigma)
self._jdos.set_sigma(sigma)
self._jdos.run()
filename = self._write(gp, sigma=sigma)
if self._log_level:
print("JDOS is written into \"%s\"." % filename)
else:
if self._log_level:
print("sigma or tetrahedron method has to be set.")
def _write(self, gp, sigma=None):
return write_joint_dos(gp,
self._mesh_numbers,
self._jdos.get_frequency_points(),
self._jdos.get_joint_dos(),
sigma=sigma,
temperatures=self._temperatures,
filename=self._filename,
is_mesh_symmetry=self._is_mesh_symmetry)