Hi Pablo,
That should work, but notice that if you wnat to run in parallel then constr.f
must
be MPI-aware, ¿is it?. Let me doubt because in that case it would be called
constr.F90
and contain stuff such as,
#ifdef MPI
bla, bla,
#endif
Cheers,
Roberto
On 20/05/21 05:40, Pablo Álvarez Rodríguez wrote:
Dear SIESTA users.
I am currently struggling to make constraints to certain atom blocks in
SIESTA. For so, I use *constr.f* modified by nullifying the atomic forces by
including the code line :
*fa(1:3,1:i)=0*
*
*
where *i* is the number of atoms I want to constrain. Afterwards I compile the
new siesta file with the modified constr.f in order to use it, but it seems it
doesn't work properly, as atoms still suffer movements even after constraining
them with constr.f.
I don't really understand how *constr.f* works as I may forget something.
Do I need to include anything more in order to make a working constraint, like
for example, rewrite the coordinates with xa?
--
Yours Sincerely
*Pablo Álvarez Rodríguez.*
.
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
