Add two new thermodynamics function alpha(T,V) gamma(T,V)

MineralsCloud / qha

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

https://mineralscloud.github.io/qha/

GNU General Public License v3.0

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Closed underhill1886 closed 6 years ago

underhill1886 commented 6 years ago

Two (T, V) based thermodynamics properties can now be calculated:

$\alpha(T, V) = -\frac{1}{V}\frac{\partial V}{\partial P})_T\frac{\partial P}{\partial T})_V$
$\gamma(T, V) = \frac{\alpha K_T V}{C_V}$ The output can be controlled in the runner.py by changing the calculation option