httk.atomistic.wavefunctionutils module

httk.atomistic.wavefunctionutils.compare_wavefuncs(wobj1, wobj2, spin1, kind1, band1, spin2, kind2, band2, norm=True)

Performs the wavefunction overlap of two wavefunctions from given planewave objects.

Input: obj1, wobj2: PlaneWaveObjects wrapping the wavefunction data spin1, spin2: spin index of the wavefunction, in respective objects (from 1) kind1, kind2: kind index of the wavefunction, in respective objects (from 1) band1, band2: band index of the wavefunction, in respective objects (from 1)

Output: similarity: the absolute value of the overlap integral phase: the phase of the overlap integral (in degrees) overlap: the overlap integral itself