[Pw_forum] fix ions during relaxation / compile as a library?

[Paolo Giannozzi]

On Thu, 2013-04-04 at 12:04 +0200, Denis Davydov wrote:

> 2) is it possible to compile QE as a library (preferably C++) and 
> then provide an MPI communicator to be used, something like:
> 
>    MPI_Comm_split(MPI_COMM_WORLD,my_color,0,&comm_qe);
>    qe   = new QE_NS::QE(0,NULL,comm_qe);
>    qe.run("my_input.txt");

the above syntax is completely obscure to me, but it is definitely
possible to call QE from a C++ code: it has been done in the past.
QE is actually already a library, with a few small main codes that 
call all the rest, but it is not yet in a very usable form as a 
library. It would be very useful to have an easily callable library.
Depending on what one needs, it may require just a bit of work, or 
a lot. If you have ideas or proposals please contact the developers

P.
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222