[CP2K:5373] Re: cp2k and libxc

[Marco]

Dear Dr. Hutter and Mathias,

As an update to the previous posts on this thread. I linked the libxc 2.1.0 
library to the CP2K-2.5.1 code to try out some of the most recent Minnesota 
functionals. In the few calculations that I have run so far, everything 
seems to be working fine. I need to run more tests for validation. As Dr. 
Hutter mentioned, one needs to make additions to the xc_libxc.F file 
contained in the src directory in order to use the newest functionals 
available in the 2.1.0 version of libxc. As one example, I am using the 
N12-SX Minnesota functional. I added the following two lines at the end of 
the xc_libxc.F file before re-compiling.

    IF (TRIM(func_name) == 'XC_GGA_X_N12_SX')               get_func_id = 
241  !  N12-SX functional of Minnesota
    IF (TRIM(func_name) == 'XC_GGA_C_N12_SX')               get_func_id = 
242  !  N12-SX functional of Minnesota

Hopefully I did this correctly. Mathias- if you have tested the libxc 2.1.0 
library with CP2K I would be interested if everything has worked out well 
for your tests.

Best regards,
Marco

On Friday, June 6, 2014 6:35:47 AM UTC-4, jgh wrote:
>
> Hi 
>
> no warranty on the following comment. (try and test!) 
>
> You can use the libxc 2.2.0 library with any version of CP2K 
> version 2.4 or later. Just link the standard library, you don't 
> (yet) need the new F90 interface. 
> It might be that the new functionals (implemented after 2.0.1) 
> are not accessible. If you want to use a new functional you 
> need to do some small changes to the file xc_libxc.F 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Mathias Schumacher 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 06/06/2014 11:53AM 
> Subject: [CP2K:5373] Re: cp2k and libxc 
>
> Update: 
>
> Recently, I got a reply from the libxc developers group where they tell me 
> that the test suite included in libxc 2.0.1 is "known to be unreliable". 
> They also say that the more recent versions are backward compatible, but 
> in particular for libxc 2.2.0 they have moved the Fortran interface to 
> another directory. 
>
> According to these "news", is there any problem using e.g. libxc version 
> 2.1 with cp2k or do I still have to use version 2.0.1 as stated on the 
> compilation tutorial web page? 
>   
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