compute the heat capacity and other thermodynamic quantities from density of states
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)
pele.thermodynamics.logproduct_freq2
pele.thermodynamics.minima_to_cv
Enter search terms or a module, class or function name.