hamiltonian and overlap from python

Asked by Laszlo Oroszlany on 2017-06-13

I am working on a small project for which I would require H(k) and S(k) from a SIESTA run (not TRANSIESTA).
I was wondering which would be the most straightforward way to do this with with already existing solutions.
I have found both ASE and sisl but I am not quite sure if either of them have the capability to extract H(k) and S(k) from a HSX or an nc file. Could someone point me to a short example how this can be done it it is possible at all ?
Also due to the nature of the problem I am working on any solution should work for spin non-collinear systems.

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Nick Papior (nickpapior) said : #1

sisl should be able to do this once you have generated the *.nc file.

Simply do something like this
import sisl

H = sisl.get_sile('syslabel.nc').read_hamiltonian()

H.Hk(k=[0.5, 0.5, 0.5])

Which returns the Hamiltonian at k edge of the Brillouinzone.

Note that the stored Hamiltonian in the *.nc file (and HSX for that matter) is the real-space Hamiltonian and H(k) can easily be generated from this.

Laszlo Oroszlany (oroszl) said : #2

Does this also return overlaps ?
Looking at the github repo this was not obvious for me.
Should I transfer my questions about sisl to github ?

Nick Papior (nickpapior) said : #3

Yes, the *.nc file also contains the overlap matrix, so both can be created.

Generally, you should ask sisl questions on github.

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