On Feb 8, 2011, at 19:06 , J. D. Burton wrote:
> 1. Why would a calculation of the *total* DOS, not projected
> LDOS, want the eigenvectors??
>
because the postprocessing codes need some serious cleanup but nobody
has (yet) found
the time .and. the will .and. the knowledge to do it. In the
distribution under development
there is a TODO file, like in all self-respecting software projects.
Inside it:
===
4.4 Cleanup
[...]
4.4.2 Avoid monster routines that do too many things at the same time
depending on the value of too many variables. An example:
read_file [...]
===
A recent problem with postprocessing and nonlocal DFT belongs to the
same category, by the way.
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
