pele.thermodynamics.dos_to_cv

pele.thermodynamics.dos_to_cv(energies, ldos, T, K=1.0)

compute the heat capacity and other thermodynamic quantities from density of states

Parameters:

energiesarray

array of energies

ldosarray

ldos[i] is the log of the density of states at energy energies[i]

Tarray

Temperatures at which to do the calculations. Should be normalized by the Bolzmann constant (you should pass k_B*T)

Kint

number of vibrational degrees of freedom (3*N-6 for clusters)