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
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