thermo

(Quasi)harmonic approximation. Thermal expansion tools.

Gibbs([T, P, etot, phdos, axes_flat, ...])	Calculate thermodynamic properties on a T-P grid in the quasiharmonic approximation, given some variation grid of unit cell axes (axes_flat) and corresponding phonon DOS data for each grid point.
HarmonicThermo(freq, dos[, T, temp, ...])	Calculate vibrational internal energy (Evib [eV]), free energy (Fvib [eV]), entropy (Svib [R,kb]) and isochoric heat capacity (Cv [R,kb]) in the harmonic approximation from a phonon density of states.
R	Convert a string or number to a floating point number, if possible.
Ry_to_J	Convert a string or number to a floating point number, if possible.
c0	Convert a string or number to a floating point number, if possible.
coth(x)
debye_func(x[, nstep, zero])	Debye function
eV	Convert a string or number to a floating point number, if possible.
eV_by_Ang3_to_GPa	Convert a string or number to a floating point number, if possible.
einstein_func(x)	Einstein function
expansion(temp, alpha, theta[, x0, func])	Calculate thermal expansion according to the model in func.
hplanck	Convert a string or number to a floating point number, if possible.
kb	Convert a string or number to a floating point number, if possible.
pi	Convert a string or number to a floating point number, if possible.