[Q-e-developers] updating Module/tsvdw.f90

Paolo Giannozzi paolo.giannozzi at uniud.it
Thu Sep 11 12:03:30 CEST 2014

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 

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