[Q-e-developers] updating Module/tsvdw.f90
bishalya at gmail.com
Thu Sep 11 17:58:00 CEST 2014
Thanks a lot for your respnse. We thought that we will add that part within
prog==CP logic. However, that is probably complicate things in the future.
We will add some printing in the CPV directory without interfering the
On Thu, Sep 11, 2014 at 6:03 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
> On Wed, 2014-09-10 at 20:24 -0400, Biswajit Santra wrote:
> > We want add some additional printing of the effective Hirshfeld volume
> > of atoms in the Module/tsvdw.f90 during CP dynamics. The printing
> > needs to be done at every iprint step in a file named prefix.hrs. We
> > have this already coded locally in 5.0.2 version where we have the
> > tsvdw.90 in the CPV/src only. We want to merge that part of the code
> > in the trunk version. Problem is that we have used the nfi variable
> > from CPV/src/mainvar.f90 to control the printing. Is it alright to use
> > nfi variable from CPV and update the make.depend accordingly.
> no, it's not, because the tsvdw module is used also in other codes.
> No CP-specific variables or functions should appear there. The
> simplest way is likely to write a separate routine, to be called
> after tsvdw_calculate, that USEs variable veff of the tsvdw.f90
> module (must be decraled PUBLIC instead of PRIVATE as it is now).
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
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