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. OnlyLeft
is allowed for aSurfaceConfiguration
. Default:Left
- Returns:
H as a PhysicalQuantity in units of energy and S as a
numpy.array
.- Return type:
tuple