[Q-e-developers] punch_plot_ph

Lorenzo Paulatto Lorenzo.Paulatto at impmc.upmc.fr
Wed Feb 15 12:10:03 CET 2012


Dear all,
I've noticed that the punch_plot_ph subroutine - which is supposed write a  
ascii file containing the perturbation of the electronice density - is  
only producing a file full of zeros. It is actually being like this for  
about 9 years  
<http://qe-forge.org/cgi-bin/svntrac/q-e/filediff?f=trunk/espresso/PH/phq_setup.f90&v1=322&v2=329>.

The subroutine is called when fildrho is set, in which case another file  
containing drho is saved (but in binary format, and in the outdir  
directory). This binary file is what every other code actually uses.

I can fix punch_plot_ph, but I'm tempted to just remove it for the  
following reasons:
1. it has not worked for years, and nobody has ever complained
2. if it worked, the output file would be a very large and to the current  
working directory (which often is in the home, has a quota, is on the slow  
network)
3. if someone really wants to plot drho it is possible to write a small  
post-processing tool

Opinions?

P.S. what is modes : ubar anyway?  Can it be removed as well?

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05



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