KITE has three different layers:
The tight-binding (TB) model is defined on a Python interface based on Pybinding. The TB parameterisation enjoys from a number of KITE-specific advanced features, including disorder patterns and magnetic-field modifications. The KITE model -- which includes the desired target-function calculations, such as DOS and conductivies -- is exported to a HDF5-file, together with the calculation settings (i.e. system size, boundary conditions, parallelization options, etc.). This file is then given as an input to the main program (KITEx). The input and output for the main program are written to the same HDF5 file. The complete workflow is summarized in the figure below.
- Build a
pb.Latticethat describes a regular tight-binding model (Section 2)
- Add optional terms to the TB Hamiltonian, including disorder patterns and magnetic field modifications (covered in Section 6 and 7)
- Define the calculations settings (Section 3) and target-functions to be calculated (Section 4)
- Export your KITE model to the HDF5 file and perform the calculations using KITEx (Section 4)
- Run the post-processing tools using KITE-tools and visualise the data (Section 5)
It is possible to use a simple python script for the whole workflow.