pyiron_atomistics.atomistics.master.phonopy.Thermal

pyiron_atomistics.atomistics.master.phonopy.Thermal#

class pyiron_atomistics.atomistics.master.phonopy.Thermal(temperatures, free_energies, entropy, cv)[source]#

Bases: object

Holds thermal properties that are the results of the phonopy calculation.

Parameters:

  • temperatures (ndarray) – temperatures at which the other quantities are evaluated, units of Kelvin

  • free_energies (ndarray) – free energies in the quasi-harmonic approximation from phonon contributions, units of electron volts

  • entropy (ndarray) – vibrational entropy calculated from the above free energy

  • cv (ndarray) – heat capacity at constant volume, units of kJ/K/mol

__init__(temperatures, free_energies, entropy, cv)[source]#

Methods

__init__(temperatures, free_energies, ...)