[Pw_forum] hartree potential

[willy kohn]

Thank you nick, that saves me.

On Mon, Mar 31, 2008 at 2:14 PM, Nicholas E. Singh-Miller <nedward at mit.edu>
wrote:

> Hi Wei,
>
> from v_of_rho.f90
> ...
>     !
>     ehart = ehart + ( rgtot_re**2 + rgtot_im**2 ) * fac
>     !
>     aux1(1,ig) = rgtot_re * fac
>     aux1(2,ig) = rgtot_im * fac
>     !
> ...
>
> the potential in Fourier space is being stored in the array "aux1".
>
> "ehart" is the Hartree energy term that is later used in the
> determination of "etot":
>
> etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet
>
> hope that helps,
>
> Nick
>
> On Mon, 2008-03-31 at 13:57 -0400, willy kohn wrote:
> > Hi, every one:
> >
> > I'm new to the field of DFT self-consistent calculation and now
> > reading the pwscf code. I have been very puzzled for awhile on the
> > calculation of the hartree potential which is in the subroutine 'v_h'
> > of file 'v_of_rho.f90'. In the literature, v_hartree(G) = rho(G)/G^2,
> > but in the subroutine, it seems v_hartree(G) = |rho(G)|^2/G^2.
> >
> > Anyone can tell me what is going on here? Did I understand the formula
> > correctly?
> >
> >
> > Best,
> >
> > Wei
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> *****************************************
> Nicholas E. Singh-Miller
> Ph.D. Candidate
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
>
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