def __init__(self, mesh_object, sigma=None, tetrahedron_method=False):
TotalDos.__init__(
self,
mesh_object,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
self._pr_weights = mesh_object.get_pr_weights()
def set_total_DOS(self,
sigma=None,
freq_min=None,
freq_max=None,
freq_pitch=None,
tetrahedron_method=False):
if self._mesh is None:
print "set_mesh has to be done before set_thermal_properties"
sys.exit(1)
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(freq_min, freq_max, freq_pitch)
total_dos.run()
self._total_dos = total_dos
def tdos(self):
"""
The total DOS (re)constructed from the gruneisen.yaml file
"""
# Here, we will reuse phonopy classes
class TempMesh:
"""
Temporary Class
"""
a = TempMesh()
a.frequencies = np.transpose(self.frequencies)
a.weights = self.multiplicities
b = TotalDos(a)
b.run()
return b
def set_total_DOS( self,
sigma=None,
omega_min=None,
omega_max=None,
omega_pitch=None ):
if self.__mesh==None:
print "set_mesh has to be done before set_thermal_properties"
sys.exit(1)
total_dos = TotalDos( self.__mesh.get_eigenvalues(),
self.__mesh.get_weights(),
factor=self.factor,
sigma=sigma )
total_dos.set_draw_area( omega_min,
omega_max,
omega_pitch )
total_dos.calculate()
self.__total_dos = total_dos
def set_total_DOS(self,
sigma=None,
omega_min=None,
omega_max=None,
omega_pitch=None,
tetrahedron_method=False):
if self._mesh==None:
print "set_mesh has to be done before set_thermal_properties"
sys.exit(1)
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(omega_min,
omega_max,
omega_pitch)
total_dos.calculate()
self._total_dos = total_dos
def set_total_DOS(self,
sigma=None,
freq_min=None,
freq_max=None,
freq_pitch=None,
tetrahedron_method=False):
if self._mesh is None:
print("Warning: \'set_mesh\' has to finish correctly "
"before DOS calculation.")
self._total_dos = None
return False
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(freq_min, freq_max, freq_pitch)
total_dos.run()
self._total_dos = total_dos
return True
def set_total_DOS(self,
sigma=None,
omega_min=None,
omega_max=None,
omega_pitch=None,
tetrahedron_method=False):
if self._mesh == None:
print "set_mesh has to be done before set_thermal_properties"
sys.exit(1)
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(omega_min, omega_max, omega_pitch)
total_dos.calculate()
self._total_dos = total_dos
def set_total_DOS(self,
sigma=None,
freq_min=None,
freq_max=None,
freq_pitch=None,
tetrahedron_method=False):
if self._mesh is None:
print "set_mesh has to be done before set_thermal_properties"
sys.exit(1)
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(freq_min, freq_max, freq_pitch)
total_dos.run()
self._total_dos = total_dos
def set_total_DOS(self,
sigma=None,
freq_min=None,
freq_max=None,
freq_pitch=None,
tetrahedron_method=False):
if self._mesh is None:
print("Warning: \'set_mesh\' has to finish correctly "
"before DOS calculation.")
self._total_dos = None
return False
total_dos = TotalDos(self._mesh,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
total_dos.set_draw_area(freq_min, freq_max, freq_pitch)
total_dos.run()
self._total_dos = total_dos
return True
def __init__(self, mesh_object, sigma=None, tetrahedron_method=False):
TotalDos.__init__(self,
mesh_object,
sigma=sigma,
tetrahedron_method=tetrahedron_method)
self._pr_weights = mesh_object.get_pr_weights()
