pwtools.thermo.Gibbs.calc_G

Gibbs.calc_G(ret=None, calc_all=True)[source]

Gibbs free energy and related properties on T-P grid. Uses self.fitfunc.

Needs calc_F() results. Called here if not provided. Also calls calc_H() if calc_all is True, i.e. this is the you-get-it-all method and the only one you should really use.

Parameters:

  • ret (dict, optional) – Result from calc_F(). If None then calc_F() is called here. Can be used to add additional contributions to F, such as electronic entropy.

  • calc_all (bool) – Calculate thermal properties from G(ax0,ax1,ax2,T,P): Cp, alpha_x, B. If False, then calculate and store only G.

Returns:

ret – All keys starting with the /#opt prefix are values obtained from minimizing G(ax0,ax1,ax2,T,P) w.r.t. (ax0,ax1,ax2).

Return type:

dict