Пример #1
0
    def set_thermal_distances(self,
                              atom_pairs,
                              t_step=10,
                              t_max=1000,
                              t_min=0,
                              cutoff_frequency=None):
        """
        atom_pairs: List of list
          Mean square distances are calculated for the atom_pairs
          e.g. [[1, 2], [1, 4]]

        cutoff_frequency:
          phonon modes that have frequencies below cutoff_frequency
          are ignored.
        """

        td = ThermalDistances(self._mesh.get_frequencies(),
                              self._mesh.get_eigenvectors(),
                              self._supercell,
                              self._primitive,
                              self._mesh.get_qpoints(),
                              cutoff_frequency=cutoff_frequency)
        td.set_temperature_range(t_min, t_max, t_step)
        td.run(atom_pairs)

        self._thermal_distances = td
Пример #2
0
    def set_thermal_distances( self,
                               atom_pairs,
                               t_step=10,
                               t_max=1000,
                               t_min=0,
                               cutoff_eigenvalue=None ):
        """
        atom_pairs: List of list
          Mean square distances are calculated for the atom_pairs
          e.g. [ [ 1, 2 ], [ 1, 4 ] ]

        cutoff_eigenvalue:
          phonon modes that have frequencies below cutoff_eigenvalue
          are ignored.
          e.g. 0.1 (THz)
        """

        td = ThermalDistances( self.__mesh.get_eigenvalues(),
                               self.__mesh.get_eigenvectors(),
                               self.__mesh.get_weights(),
                               self.supercell,
                               self.primitive,
                               self.__mesh.get_qpoints(),
                               symprec=self.symprec,
                               factor=self.factor,
                               cutoff_eigenvalue=cutoff_eigenvalue )
        td.set_temperature_range( t_min, t_max, t_step )
        td.set_thermal_distances( atom_pairs )

        self.__thermal_distances = td
Пример #3
0
    def set_thermal_distances(self,
                              atom_pairs,
                              t_step=10,
                              t_max=1000,
                              t_min=0,
                              cutoff_frequency=None):
        """
        atom_pairs: List of list
          Mean square distances are calculated for the atom_pairs
          e.g. [[1, 2], [1, 4]]

        cutoff_frequency:
          phonon modes that have frequencies below cutoff_frequency
          are ignored.
        """

        td = ThermalDistances(self._mesh.get_frequencies(),
                              self._mesh.get_eigenvectors(),
                              self._supercell,
                              self._primitive,
                              self._mesh.get_qpoints(),
                              cutoff_frequency=cutoff_frequency)
        td.set_temperature_range(t_min, t_max, t_step)
        td.run(atom_pairs)

        self._thermal_distances = td