atomistics.workflows.phonons.helper

Functions

analyse_results_for_harmonic_approximation(...)	Analyze structures and calculate phonon properties.
get_band_structure(phonopy[, npoints, ...])	Calculate band structure with automatic path through reciprocal space.
get_dynamical_matrix(phonopy[, npoints])	Get the dynamical matrix.
get_hesse_matrix(phonopy)	Calculate the Hesse matrix from the force constants.
get_supercell_matrix(interaction_range, cell)	Calculate the supercell matrix based on the interaction range and cell.
get_tasks_for_harmonic_approximation(structure)	Generate structures with displacements for phonon calculations.
get_thermal_properties_for_harmonic_approximation(phonopy)	Returns thermal properties at constant volume in the given temperature range.
plot_band_structure(phonopy[, axis, label])	Plot bandstructure calculated with get_bandstructure().
plot_dos(phonopy_dict, *args[, axis])	Plot the DOS.
restore_magmoms(structure_with_magmoms, ...)	Restore the magnetic moments to the structure.

Classes

PhonopyProperties(phonopy_instance, dos_mesh)
PhonopyThermalProperties(phonopy_instance)