The ABINIT Users Mailing List ( CLOSED )

[Kristopher Andersen <andersen@yclept.ucdavis.edu>]

Is there a way to obtain the charge density as a fourier series? The
output file _DEN contains rhor, the charge density on the real space
FFT grid. I've poked around the code and I think what I want is rhog
(the coefficients of the fourier series) and a corresponding list of
planewaves.

It looks like the subroutine Src5_common/symrhg.f would be able to
generate rhog given rhor (from _DEN), but I'm not sure how to supply
all the input parameters (the density symmetrization operator, for
one). Maybe there's an easier subroutine to call that could Fourier
transform rhor to give rhog in a more straightforward way?

On the other hand, it looks like Src_8seqpar/vtorho.f might be a good
place to write rhog directly, but I'm not what to write out to get the
G-vector corresponding to each coefficient. Any ideas?

Thanks in advance for any help you can provide.

-- 
Kristopher Andersen               http://yclept.ucdavis.edu/~andersen
Department of Physics                    andersen@physics.ucdavis.edu
University of California at Davis                   +1 (530) 752-0446