[gpaw-users] get Kohn-Sham Potential

[Torsten Hahn]

Hi,

doing this 

H,S = get_lcao_hamiltonian(c)

i get for H a matrix with e.g. shape 

(2, 1, 136, 136)

Can you explain what the indexes mean ? Or can you give a minimal example for <psi1|H|psi2> ?

Torsten.


Am 03.07.2012 um 15:43 schrieb 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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