CP2K with Latest LIBXC

[Ananya Mondal]

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]

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 *

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Jörg Saßmannshausen
University College London
Department of Chemistry
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email: j.sassma...@ucl.ac.uk
web: http://sassy.formativ.net

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[Ananya Mondal]

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

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[Alin Marin Elena]

Hi,

this smells like a linking issue... you shall add the arch file too...

regards,
Alin

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​Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elenaworld.net/
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[Ananya Mondal]

Hi,

I have attached the arch file in this mail.

Thanking you.

Ananya