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

 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.