[CP2K:5373] Re: cp2k and libxc

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

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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