[Wien] Wavefunctions and System Hamiltonian

[Polatkan, Sascha]

Greetings,

after I finished a calculation I would like to obtain the final wavefunctions of my system, and if possible, also the Hamiltonian.
I would like to do this, because I want to display system characteristics with my own code. Or maybe tweak something here and
there and observe what changes, to understand the system better. I'd like to have both k-space and real space representations.

If I understand right, I should be able to extract a list of spherical harmonics and interstitial orbitals for each atom, and constants
for weighting, which the Wien2k calculates for me.
The Hamiltonian should have a predefined set of elements from which I choose when I initialize the calculation. It should be obtainable
from the inputs already.
But I can't quite figure out how to get to the information. I hope you can help me out here.

Kind regards,
SP

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220601/9d2de1a9/attachment.htm>