BOPfox comes with several features and is being continuously extended.
General features of BOP/TB calculations:
real-space analytic bond-order potential and reciprocal-space tight-binding calculations
non-magnetic, collinear-magnetic and noncollinear-magnetic calculations
systems of s/p/d-valent atoms within two-centre approximation with optional screening
different mixer routines to reach electronic self-consistency (linear, Broyden, FIRE, onsite MD)
different relaxation and molecular dynamics routines
different parallelisations (shared/distributed memory with MPI, shared memory with openMP)
API for coupling BOPfox as static or dynamic library with other software packages including examples for ASE, openKIM and LAMMPS
scalable output (electronic density of states, moments, recursion coefficients, ..)
Specific features of BOP calculations:
linear-scaling computation of atomic energies, forces, stresses and magnetic torques
different estimates of the bandwidth of the electronic density of states
different terminators of the BOP expansion and kernel polynomial method
very good weak-scaling (fixed number of atoms per parallel process) and very good strong-scaling (fixed total number of atoms) of parallel BOP calculations