[gpaw-users] Positive and negative part of the wavefunction + electrostatic potential

[Jens Jørgen Mortensen]

tir, 04 10 2011 kl. 09:49 +0200, skrev Andrew Peterson:
> Hi Anders,
> 
> On 10/04/2011 12:12 AM, Anders Hellman wrote:
> > Thanks once again. I am already pick out the stuff.
> >
> > I have had a quick look at the .get_effective_potential(), however, the routine does the summing further down in the code. If you have some qucik fix I would appreciate it very much.
> >
> > I would need to get just the electrostatic (Coulomb) potential out, and I think that having separate handles for getting both the electrostatic and xc-poential could be useful for many other GPAW users.
> 
> The (pseudo) electrostatic potential can be pulled from GPAW with:
> 
> from ase import units
> from gpaw import GPAW
> calc = GPAW(...)
> v = calc.hamiltonian.vHt_g * units.Hartree
> 
> It's definitely not obvious how to do that; we should add something to 
> the documentation. I also agree it would be good to have a separate 
> .get_...() method for pulling out the electrostatic potential.
> 
> A while ago I repeated an old Dacapo example (made originally by John 
> Kitchin) that shows how the dipole correction works and how to extract 
> the electrostatic potential from both codes, and compared the GPAW and 
> DACAPO results. I've been meaning to put this in a form that could go on 
> the GPAW website, but in the meantime I will link to a PDF I made, in a 
> form inspired by Dr. Kitchin. Others will likely find it useful.
> 
> http://dl.dropbox.com/u/2530436/gpaw-users/dipole.pdf

I have converted this to a small tutorial:

  https://wiki.fysik.dtu.dk/gpaw/tutorials/dipole_correction/dipole.html

Comments are welcome.

Jens Jørgen