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