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

 Efectivamente, con la última versión de trunk-597--psml-548--chlocal-12
 los resultados “sl only from psml” y “full-nl from psml” son idénticos
 si entramos con pseudos generados por ATOM y post procesados con la última versión de psop.

 Lo he chequeado para el Fe y para el Al.

 Los resultados si venimos con pseudos generados por ONCVPSP son ligeramente diferentes
 (corrimiento de las energías ligeramente hacia arriba).

 Paso a aprobar el merge en launchpad.

 Saludos,

    Javier

>
> 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.
>
>
> --
> 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.