pwtools.thermo.Gibbs.calc_F¶

Gibbs.calc_F(calc_all=True)[source]¶

Free energy properties along T axis for each axes grid point (ax0,ax1,ax2) in self.axes_flat. Also used by calc_G(). Uses HarmonicThermo.

Parameters:

calc_all (bool) – Calculate only F, Fvib or all (F, Fvib, Evib, Svib, Cv)

Returns:

ret –

Return type:

dict

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