Code review comment for lp:~albertog/siesta/psml-chlocal

Hola, Javier,

Tus tests dan básicamente los mismos resultados porque has usado los mismos ficheros psml generados
por la versión anterior de psop.

En los de la nueva versión hay un campo nuevo (el cutoff de chlocal) que hace que los resultados
sean prácticamente idénticos entre las ejecuciones “sl only from psml” y “full-nl from psml”.

Para los psmls que vienen de oncvpsp los resultados deberían ser ligeramente diferentes a los anteriores.

Si quieres testear más en este branch puedes hacerlo. Pero cuando termines tienes que “aprobar” el merge
yendo a la página del “merge request” en Launchpad.

 Saludos,

  Alberto

> On 15 Feb 2017, at 18:30, Javier Junquera <email address hidden> wrote:
>
>
> I have run trunk-597--psml-548--chlocal-12 on two different systems:
>
> - Bulk Fe (GGA, non-linear core corrections)
> - Bulk Al (LDA, without non-linear core corrections).
>
> In three different modes for each system:
>
> - Reading the psf
> - Reading the PSML but generating the KB projector and local part in Siesta.
> - Reading the PSML, including the KB projector and local part in the PSML file.
>
> The results were exactly the same as the ones obtained before with the latest version of trunk-psml,
> with only ONE exception:
>
> Bulk Fe when the PSML includes the KB and the local part in the PSML file.
>
> Using trunk-psml:
>
> #Reading KB projs from Fe.psml file
> #
> #PSML: Kleinman-Bylander projectors:
> # l= 0 rc= 3.055283 Ekb= 3.387904
> # l= 1 rc= 3.172035 Ekb= 1.365322
> # l= 2 rc= 2.799300 Ekb=-14.260262
> # l= 3 rc= 3.293249 Ekb= -1.655710
>
>
> Using trunk-597--psml-548--chlocal-12
>
> Reading KB projs from Fe psml data
>
> PSML: Kleinman-Bylander projectors:
> l= 0 rc= 3.055283 Ekb= 3.387904
> l= 1 rc= 3.172035 Ekb= 1.365322
> l= 2 rc= 2.799300 Ekb=-14.260262
> l= 3 rc= 3.293249 Ekb= -1.655980
>
>
> There are small differences in the Ekb for the f-channel that translates in small
> differences in the total energy (of the order, in the worst case, of 30*10^-6 eV).
>
> Bests,
>
> Javier
>
>
>
>>
>> Javier,
>>
>> You might want to run a test for numerical differences before I merge.
>>
>> --
>> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
>> You are requested to review the proposed merge of lp:~albertog/siesta/psml-chlocal into lp:~siesta-pseudos-bases/siesta/trunk-psml.
>
>
> --
> https://code.launchpad.net/~albertog/siesta/psml-chlocal/+merge/317296
> You are the owner of lp:~albertog/siesta/psml-chlocal.