[QE-developers] Variable ions_status in run_pwscf

[Paolo Giannozzi]

I agree. It's me who (re-)wrote the logic (or lack of it) behind
ions_status (if you find it is obscure, well, it is, but it was even more
obscure before) and noticed that it wouldn't work if one called run_pwscf
again. I assumed that nobody was such a fool :-)

Paolo

On Thu, Dec 19, 2019 at 7:55 AM Stefano de Gironcoli <degironc at sissa.it>
wrote:

> Hi Antoine,
>
>   I think the change you suggest should be fine. It should allow for
> multiple calls of run_pwscf without modifying its internal behavior.
>
>   thank you
>
> stefano
> On 18/12/19 17:45, Antoine Jay wrote:
>
> Dear developers,
> I'am develloping a module that call several times run_pwscf for
> relaxations.
>
> However, in PW/src/run_pwscf.f90, the variable ions_status is defined as
> INTEGER :: ions_status = 3
> which do not allow to call run_pwscf for moving ions two consecutives
> times because it save the final value (which is 0) as global.
> Hence, during the next call the value of ions_status is not set to 3 but
> is always 0 and the relaxation cannot be performed.
>
> Is it possible to change it into two lines:
> INTEGER ::ions_status
> ions_status =3
> which is the proper way to do and permits to call several times run_pwscf
> (and of course change nothing for the move_ions code).
>
> Thank you very much
>
> Antoine Jay
> LAAS-CNRS
> Toulouse, France
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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