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 __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()