database of kpoints and corresponding hamiltonians

Palmer, Daniel dpalmer at anl.gov
Fri Jul 23 21:41:10 CEST 2021


Hello,

I have files containing k points and their corresponding hamiltonians from extended huckel calculations. Is there any way I can create a z2pack.hm.System object using this data? I know I can create a Hamiltonian function that takes in a specific k point and returns the associated Hamiltonian at the k point, but I can't figure out how to force z2pack to generate the k points I have stored in the file.  I have attached what I have so far, (see line 124 for code that creates system, and line 94 for Hamiltonian function). I parse data from mp_47.out and store the kpoints, and Hamiltonian in a [n,3] numpy array and [n,16,16] numpy array, respectively, where n is the number of kpoints.

Best,
Dan
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