[Wien] Compilation issues for lapw0 v.13 on Mac OS X (request for code review)

Martin Kroeker martin at ruby.chemie.uni-freiburg.de
Sat Aug 16 13:07:02 CEST 2014

As far as I know (and in my experience), passing in a work array that is
somewhat larger than needed is perfectly legal and should not cause any
problems. On the other hand, uninitialized variables entering a computation 
are a very serious matter and would explain the intermittent NaNs you are 
seeing. So I would expect the single correction to dergl_spline to fix
the NaNs and crashes. 
(Ideally, one would have to run a full SCF calculation under valgrind or a 
similar runtime access checker to weed out these things in the code, but the 
time and memory requirements could be too much for a weekend project). 

Your other changes might still be useful to make the code more readable, 
but I would like to suggest that they be applied separately IF the developers 
use any form of revision control system rather than just short term memory 
to keep track of development.

Just my two cents..
Dr. Martin Kroeker            martin at ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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