calculateElectrodeHamiltonianAndOverlap

calculateElectrodeHamiltonianAndOverlap(configuration, kpoint=None, spin=None, contribution=<class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.Left'>)

Calculate the Fourier transformed Hamiltonian (H) and the overlap (S) matrices of the electrode.

Parameters:
  • configuration (DeviceConfiguration | SurfaceConfiguration) – The configuration to use for the calculation.
  • kpoint (tuple of floats) – The kpoint to use for the evaluation as three floats representing fractional reciprocal space coordinates. Can only be specified for a bulk system.
    Default: The Gamma point (0.0, 0.0, 0.0)
  • spin (Spin) – The spin flag.
  • contribution (Left | Right) – Which electrode (side) should be considered. Only Left is allowed for a SurfaceConfiguration.
    Default: Left
Returns:

H as a PhysicalQuantity in units of energy and S as a numpy.array.

Return type:

tuple