[gpaw-users] get Kohn-Sham Potential

[Ask Hjorth Larsen]

Hi

2012/7/3 Torsten Hahn <Torsten.Hahn at physik.tu-freiberg.de>:
> Hello,
>
> can someone give o slightly more extended explanation of the calculators function
>
> GPAW.get_effective_potential(self, spin=0, pad=True, broadcast=False)
>
> ?

That will give you the effective potential on the real-space grid.

>
> I wanted to calculate something like
>
> value = <psi_1|H_ks|psi_2>
>
> from an lcao-mode calculation and thought of using the above function for that purpose.
>
> psi_1 = c.get_pseudo_wavefunction(...)
> psi_2 = c.get_pseudo_wavefunction(...)
> H_ks = h c.get_effective_potential()
>
> value = psi_1 + H_ks + psi_2
>
> Or is there a better way to do that?

I'm not entirely sure what you want.  Are you calculating matrix
elements of the Kohn-Sham Hamiltonian or do you just want matrix
elements of the pseudo-effective potential?  These are different
quantities.  Note that the Kohn-Sham wavefunctions already diagonalize
the KS Hamiltonian.

Regards
Ask