[Pw_forum] hartree potential

[Nicholas E. Singh-Miller]

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
> _______________________________________________
> Pw_forum mailing list
> 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
*****************************************