[Wien] spagh2rho Output Files

[Fecher, Gerhard]

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:
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====================================
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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Mittwoch, 23. Mai 2018 03:58
An: wien at 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: mredell1 at binghamton.edu<mailto:mredell1 at binghamton.edu>
Office: SN-2011D