Maybe a look into the code helps
if(invert.eq.0) then
write(iunit,*) nx,ny,x0,y0
write(iunit,11) ((a2(i,j),j=1,ny),i=1,nx)
else
write(iunit,*) 2*nx-1,2*ny-1,x0,y0
write(iunit,11)((a2(abs(i)+1,abs(j)+1),j=-ny+1,ny-1),i=-nx+1,nx-1)
endif
11 format(5e16.8)
where iunit is the xx in fort.xx
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo
[gs...@crimson.ua.edu]
Gesendet: Mittwoch, 23. Mai 2018 03:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] spagh2rho Output Files
The fort.xx format should be described in the post at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-December/018026.html
There is fort2dx [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08441.html ] if
you need to convert it to dx format. The fort2dx should be in wien2dfsdx on
the WIEN2k unsupported page [
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/ ].
On 5/22/2018 8:01 AM, Matthew D Redell wrote:
Hello,
I was wondering if someone could give me insight into the form of the fort.xx
output files from spagh2rho? For example, I can see that for a simple cubic
case with 6x6x1 kmesh, the NXinter and NYinter would both be 11, and the
program outputs 121 values in the fort.xx file. How are those values ordered?
Many thanks,
Matt
------------------------
Matthew D Redell
Graduate Student
Department of Physics, Applied Physics, and Astronomy
Binghamton University-State University of New York
E-mail: mrede...@binghamton.edu<mailto:mrede...@binghamton.edu>
Office: SN-2011D
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