Programs

generate_structure: Generate supercells of target size, with options to make them as cubic as possible to maximize the real-space cutoff for the force constants.

canonical_configuration: Create supercells with thermal displacements from an initial guess or existing force constants, using Monte Carlo sampling from a classical or quantum canonical distribution.

extract_forceconstants: Obtain (effective) harmonic force constants from a set of supercell snapshots with displaced positions and forces. Optionally fit higher-order force constants.

phonon_dispersion_relations: Calculate phonon dispersion relations and related harmonic thermodynamic properties from the second-order force constants.

thermal_conductivity: Compute thermal transport by solving the phonon Boltzmann transport equation with perturbative treatment of third-order anharmonicity.

lineshape: Compute phonon spectral functions including lifetime broadening and shifts for single q-points, q-point meshes, or q-point paths in the Brillouin zone. The grid mode computes spectral thermal transport properties as well.

anharmonic_free_energy: Compute the free energy including anharmonic contributions.

atomic_distribution: Compute pair distribution functions.

pack_simulation: Clean, compress and store simulation data.

samples_from_md: Pick samples from an MD simulation in a clever way.

dump_dynamical_matrices: Write dynamical matrices on q-point grid.

crystal_structure_info: Report which crystal structure and spacegroup TDEP sees.

refine_structure: Clean up input structures with imprecise symmetry.

phasespace_surface: Compute the phonon scattering phase space.