atomistics.workflows.quasiharmonic

Functions

analyse_results_for_quasi_harmonic_approximation(...)	Analyze structures using Phonopy.
get_free_energy_classical(frequency, temperature)	Calculate the classical free energy.
get_tasks_for_quasi_harmonic_approximation(...)	Generate structures for the QuasiHarmonicWorkflow.
get_thermal_properties_for_quasi_harmonic_approximation(...)	Returns thermal properties at constant volume in the given temperature range.

Classes

QuasiHarmonicThermalProperties(temperatures, ...)
QuasiHarmonicWorkflow(structure[, ...])