[gpaw-users] get Kohn-Sham Potential

[Torsten Hahn]

Hello,

can someone give o slightly more extended explanation of the calculators function

GPAW.get_effective_potential(self, spin=0, pad=True, broadcast=False)

?

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?

Best regards,
Torsten.