project: TDEP src_dir: ./src/extract_forceconstants src_dir: ./src/figure_out_symmetry_things src_dir: ./src/crystal_structure_info src_dir: ./src/phonon_dispersion_relations src_dir: ./src/atomic_distribution src_dir: ./src/thermal_conductivity src_dir: ./src/samples_from_md src_dir: ./src/lineshape src_dir: ./src/generate_structure src_dir: ./src/canonical_configuration src_dir: ./src/convert_phonopy_to_forceconstant src_dir: ./src/convert_abinit_ddb_to_forceconstant src_dir: ./src/pack_simulation src_dir: ./src/refine_structure src_dir: ./src/generate_kpoints page_dir: ./src/manual output_dir: ./doc project_github: https://github.com/ollehellman/tdep-devel summary: Temperature dependent effective potential 1.2 author: Olle Hellman github: https://github.com/ollehellman predocmark: > display: public display: private source: false graph: false media_dir: src/media favicon: src/media/matematico_favicon.png author_pic: ../src/media/snappingturtle.jpg version: 1.2 exclude: options.f90 exclude: io.f90 exclude: celldimensions.f90 exclude: fftwrapper.f90 exclude: interpolatesqe.f90 exclude: type_acf.f90 exclude: type_fcmd.f90 exclude: relax_structure.f90 exclude: test_constraints.f90 exclude: velocitydos.f90 exclude: correlationfunction.f90 exclude: mean_square_displacement.f90 exclude: pair_distribution.f90 exclude: pairmapping.f90 exclude: timedistance_correlation.f90 exclude: vectordist.f90 exclude: mfp.f90 exclude: mfp_cumulative_integrations.f90 exclude: pbe.f90 exclude: pbe_kappa.f90 exclude: pbe_qs.f90 exclude: pbe_scf.f90 exclude: phononevents.f90 exclude: scatteringstrengths.f90 exclude: type_lompi.f90 exclude: phonondamping.f90 exclude: phonondamping_gaussian.f90 exclude: phonondamping_tetrahedron.f90 exclude: scatteringrates.f90 exclude: type_gridsim.f90 exclude: gridenergy.f90 exclude: type_equation_of_state.f90 exclude: epot.f90 exclude: energy_dos.f90 exclude: energy_aux.f90 exclude: energy.f90 exclude: dipole.f90 exclude: dipole_extra_1.f90 exclude: dipole_extra_2.f90 exclude: solvers.f90 exclude: solvers_aux.f90 exclude: solvers_lasso.f90 exclude: forceconstant_solvers.F90
The TDEP package is a collection of tools for finite temperature lattice dynamics. Features include, but are not limited to temperature dependent phonon frequencies, anharmonic free energy and lattice thermal conductivity. The package is released under the MIT license, available on github.
The capabilites are growing constantly. A good place to start would be to read through the papers that have used TDEP in the past, the list can be found here.
If you are new, there is a getting started guide. There are example workflows, for simple and more complicated things.
This is not a stand-alone package. TDEP interfaces with atomistic codes, such as DFT codes or classical forcefields. The basic requirement is that must be able to calculate forces and energies from a given atomic configuration. So far, TDEP has successfully been used in combination with
- VASP
- Abinit
- FHI-AIMS
- Quantum Espresso
- LAMMPS
Adding support for additional atomistic packages is straightforward, as long as the package can output energies, positions, and forces.
TDEP is developed by Olle Hellman.