[gpaw-users] get Kohn-Sham Potential

[Chengjun Jin]

Hi,

try this:
from gpaw.lcao.tools import get_lcao_hamiltonian

Chengjun


________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Torsten Hahn [Torsten.Hahn at physik.tu-freiberg.de]
Sent: Tuesday, July 03, 2012 2:35 PM
To: gpaw-users
Subject: [gpaw-users] get Kohn-Sham Potential

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.
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