Probably the easiest way is to use sisl (www.github.com/zerothi/sisl) which
is a Python module.
Something like this:
import sisl
H = sisl.get_sile('RUN.fdf').read_hamiltonian()
print(H[0, 1]) # the Hamiltonian element between orbital 1 and 2
Since H is a sparse matrix you can also loop the matrix elements:
for row, col in H:
print(row, col, H[row, col])
Good luck.
Den tor. 4. apr. 2019 kl. 22.02 skrev Brandon Miller <bjm...@email.uark.edu
>:
> Hello Everyone,
>
> I am trying to make the .HSX file that is written from the SaveHS flag
> into a readable format, so that I can look at the elements of the
> hamiltonian and overlap matrices. Is there a built-in utility in siesta
> that will do this? Or does anyone know another way to convert the HSX file
> into a readable format?
>
>
> Thank You,
>
> Brandon Miller
>
--
Kind regards Nick
