The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

Rhog is defined as rhog(2,nfftf). Where nfftf is the number of grid
point. rhog(1:i) is the real part of rhog at the ith gread point and
rhog(2,j) the imaginary part of the same number ...

About getting rhog without modifying the code... I don't know if this
is possible however the modification would be quite light if nobody
did it before. for instance,  you can just  find the routine that
print rhor and provide it rhog instead ...

regards

PMA

On Fri, May 23, 2008 at 9:44 AM,  <asorini@gmail.com> wrote:
> Hi,
>
>  I've searched through the archive for a response to this question, but I 
> can't
> seem to find one. I've found one person who asked the same question in 2003,
> but it seems to have never been answered.
>
> Anyways, my question is about rhog, the Fourier components of rhor. I've 
> been
> able to print out rhog by adding a line of code to one of the outscf
> subroutines. I've checked that the g=zero component (the component
> corresponding to index=1) gives the average electronic number density, but 
> I'm
> a little confused as to the other components. In a general system (without
> inversion point?) rhog should be complex, but in ABINIT rhog looks to be a
> real. How is this possible?
>
> Also, is there a way to get rhog output from ABINIT without modifying the 
> code?
> As an option for prtden card? I didn't think so, but maybe it is a secret.
>
> Also, I am confused about the indexing of rhog. Originally I would have 
> thought
> that the indexing of rhog works the same as for rhor, but in reciprocal
> space... but since the rhog variable is real and not complex in ABINIT I'm 
> not
> sure if this is the case... Has anyone else looked into this or is anyone 
> able
> to offer advice? thanks in advance.
>
> Adam
>



-- 
Pierre-Matthieu Anglade