[CP2K:5493] Re: cp2k and libxc

[hut... at chem.uzh.ch]

Hi

I just added libxc v2.1 and v2.2 to the SVN version of cp2k.
Have a look in the INSTALL file and test new functionals carefully!

regards

Juerg  
--------------------------------------------------------------
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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Marco 
Sent by: cp... at googlegroups.com
Date: 07/03/2014 02:21AM
Subject: Re: [CP2K:5493] Re: cp2k and libxc

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 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----cp... at googlegroups.com wrote: ----- 
To: cp... at googlegroups.com 
From: Mathias Schumacher  
Sent by: cp... at googlegroups.com 
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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