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 "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,
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,
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
