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

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

Parameters :

energies : array

array of energies

ldos : array

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

T : array

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

K : int

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

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