Anharmonic lattice dynamics routines. Force constant format and many implementations are copied from the TDEP code. I do not gurantee feature parity to TDEP though.
- Read IFCs
- Remap IFCs to supercell
- Calculate effective Hamiltonian energies
- Generate canonical configurations
- Calculate Hamiltonian energies and/or LAMMPS supported potential on the fly
- Anharmonic free energy
- Compute most harmonic properties (DOS, dispersion etc.)
- Long range interactions