[Pw_forum] Charge Density

[Axel Kohlmeyer]

On Sun, 11 May 2008, Paolo Giannozzi wrote:

hi paolo,

[...]

PG> Documentation of what a single *.f90 does is not supposed to be
PG> written in the guide, though, but in each file. Sometimes there is
PG> something useful (although in an unstructured way), sometimes
PG> there is nothing useful, depending on the mood of the developer.

...which largely reflects the way software development works
these days in academic environments. there are no credits to be had
for writing something in a way that it can serve as a foundation for 
future projects or so that it fits well into the existing code.
you only get credit for getting it done (through the publications).
there is nobody around to teach how to program well, altogether and
for a large package program in particular. one has to be happy if 
people know a programming language well enough to get the job done.
just take a survey of how many people these days ask "is there a
feature XXX, and if not can somebody please implement it?" instead
of "where should i start to implement XXX?".

the fact that a correlated and concerted effort to improve the overall
code interoperability and consistency will help _much_ more in the long
run is frequently ignored. this is what is so great about the Q-E
effort, that there _is_ backing for going those extra steps and that
there _are_ people willing to do this, and the improvements in the code
over time are proof for it. one cannot regard this high enough, because
for the reasons from above, this ususally comes at the expense of 
limiting ones own carreer. 

PG> There are no flow charts of anything. If anybody knows any simple
PG> automated way (e.g. by transforming code into linkable html) to
PG> locate calls, variables in modules, etc, it would be very useful.

the latest version of doxygen has fortran 90/95 support (cp2k uses it),
that would also allow to place coded comments into the code to associate
functions and modules with (short) descriptions which can be seen from
the overview pages (and lots of html stuff...). it looks a bit odd, 
since doxygen was written for C++.

there also is a python script the thierry deutsch wrote looooong ago
for CPMD. it does a pretty good job, but would need some adjustments.
i'm certain that thierry would give his blessing if somebody adapts
it to work with QE. 

are there any python hackers around that need a challenge? :-)

cheers,
   axel.

PG> 
PG> Paolo
PG> ---
PG> Paolo Giannozzi, Dept of Physics, University of Udine
PG> via delle Scienze 208, 33100 Udine, Italy
PG> Phone +39-0432-558216, fax +39-0432-558222
PG> 
PG> 
PG> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.