[CP2K:4692] CP2K with Latest LIBXC

Ananya Mondal ananya... at gmail.com
Mon Oct 14 17:20:57 CEST 2013


Dear Sir,
I have successfully compile the latest svn version of LIBXC with gnu
compiler
(I have attached the libxc_test.out file which i got from self-tests of
libxc.)
Then I have updated two files  libxc_funcs_m.F  and xc_libxc.F ( attached
here).
After that I have compile CP2K 2.4 successfully  without libxc.
But when i include the libxc, I got some error (full error file attached as
mk.out)
"/scratch2/scratchdirs/test123/LIBXC/cp2k-2_4-branch/cp2k/cp2k/makefiles/../lib/libxc-gfortran-total/popt/libcp2k_lib.a(xc_libxc.o):
In function `__xc_libxc_MOD_libxc_lsd_eval':
xc_libxc.F:(.text+0x30b9): undefined reference to `xc_f90_func_init_'
xc_libxc.F:(.text+0x30c6): undefined reference to `xc_f90_info_family_'
xc_libxc.F:(.text+0x583e): undefined reference to `xc_f90_func_init_'
xc_libxc.F:(.text+0x58ef): undefined reference to
`xc_f90_gga_x_wpbeh_set_par_'
xc_libxc.F:(.text+0x591d): undefined reference to
`xc_f90_hyb_gga_xc_hse_set_par_'
xc_libxc.F:(.text+0x5968): undefined reference to `xc_f90_info_family_'
xc_libxc.F:(.text+0x5999): undefined reference to `xc_f90_func_end_'
xc_libxc.F:(.text+0x6589): undefined reference to `xc_f90_func_end_'
xc_libxc.F:(.text+0x66bd): undefined reference to `xc_f90_gga_exc_'

Thanking you
A



On Mon, Oct 14, 2013 at 5:07 AM, Jörg Saßmannshausen <
j.sassma... at ucl.ac.uk> wrote:

> Dear Ananya,
>
> what is the error message you are getting? Did you manage to compile and
> test
> libxc?
>
> We would like to help but with the very little information you provide it
> is
> impossible (unless you are a psychic I would guess :D )
>
> All the best from a cold and wet London
>
> Jörg
>
> On Monday 14 October 2013 08:08:42 Ananya Mondal wrote:
> > *Dear CP2K Developers and Users,
> > *
> >
> > *I am trying to compile CP2K with the latest developer version of LIBXC,
> *
> > *(svn co http://www.tddft.org/svn/octopus/trunk/libxc/)
> > But I was unable to do that.
> > Has anyone already developed the latest LIBXC with CP2K?
> > *
> > *Thanking You,
> > Ananya *
>
> --
> *************************************************************
> Jörg Saßmannshausen
> University College London
> Department of Chemistry
> Gordon Street
> London
> WC1H 0AJ
>
> email: j.sassma... at ucl.ac.uk
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
>
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