pwtools.thermo.Gibbs.calc_H

Gibbs.calc_H(calc_all=True)

Enthalpy H=E+P*V, B and related properties on P grid without zero-point contributions. Doesn’t need any other method’s results.

The results of calc_G() will in general be _different_ from those calculated here in the limit T->0 (typical use case: T=5K) because of zero-point contributions. Check the bulk modulus, for example.