Libint cp2k compilation psmp
iskarmou
dcya... at hotmail.com
Mon Dec 21 20:33:33 UTC 2015
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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