Thermodynamics (pele.thermodynamics)

This module implements routines to calculate thermodynamic properties within the harmonic apprixiamtion and superposition principle.

Normal mode analysis

Most of the calculations (free energy, heat capacity curves, …) are based on normal mode analysis

normalmode_frequencies(hessian[, metric, eps])	calculate (squared) normal mode frequencies
logproduct_freq2(freqs, nzero[, nnegative, eps])	calculate the log product of positive (squared) frequencies

Heat Capacity

Heat capacity and other quantities can be calculated from a database of minima once the normal mode frequencies and the point group order are known.

dos_to_cv(energies, ldos, T[, K])	compute the heat capacity and other thermodynamic quantities from density of states
minima_to_cv(minima, kT, k)	compute the heat capacity and other thermodynamic quantities from a list of minima using the harmonic approximation

Utilities

These are functions which you may find useful.

get_thermodynamic_information(system, database)

compute thermodynamic information for all minima and transition states in a database