[CP2K:7260] Libint cp2k compilation psmp

S Ling lingsa... at gmail.com
Tue Dec 22 00:13:59 UTC 2015

Yes, your vdW-DF2 calculations should be running fine without linking CP2K
to Libint.


On 21 December 2015 at 20:33, iskarmou <dcya... at hotmail.com> wrote:

> Dear all,
> I have been suggested to use the psmp version of cp2k on a Cray
> supercomputer
> but without the -D__LIBINT option in the compilation flags.
> I need to use the vdw-DF2 non local functional in my calculations.
> Since from what I know, but I am not an expert, that the Libint library
> is mainly useful for HF exchange, would it be consistent with this method
> (use of vdw-DF2 functional) to compile only
> using the LIBXC related flags and linking and not the LIBINT ones?
> Best wishes
> Yannis
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