[QE-developers] Variable ions_status in run_pwscf

[Stefano de Gironcoli]

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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