[Pw_forum] how to install QE linking with libxc

[Axel Kohlmeyer]

On Sun, Apr 5, 2015 at 9:03 AM, plgong <plgong at theory.issp.ac.cn> wrote:
> Dear professor,
>     I want to use libxc linked to QE5.1.2, but in failed. I have done this,
> "Compile with -D__LIBXC, link with libxc: -L/dir/where/libxc/is -lxcf90 -lxc", but the problem come up.
> Please help me to install QE linking with libxc.

you obviously have *not* done what you said that you have. as there is
not reference to linking libxc in the failing command line. this
means, that you didn't quite understand enough about how to compile
and link applications from source. that is best helped with by
contacting a local expert, or rather a person with experience in
compiling/linking from source and get the proper tutoring in how to
adjust your steps to compile QE. it is near impossible to teach this
via e-mail to somebody that seems to have a little experience as you
have.

axel.


>
> Error like,
>            pwscf.o  libpw.a ../../Modules/libqemod.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a  /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/lapack-3.2/lapack.a  /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/BLAS/blas.a
> ../../flib/flib.a(functionals.o): In function `pw_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:374: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:375: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:376: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(functionals.o): In function `slater_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:31: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:33: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(functionals.o): In function `pz_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:169: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:170: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:171: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(functionals.o): In function `pw_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:374: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:375: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:376: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(functionals.o): In function `pbex_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1011: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1012: undefined reference to `xc_f90_gga_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1013: undefined reference to `xc_f90_func_end_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1016: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1017: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1018: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(functionals.o): In function `pbec_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1222: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1223: undefined reference to `xc_f90_gga_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1224: undefined reference to `xc_f90_func_end_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1226: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1227: undefined reference to `xc_f90_lda_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/functionals.f90:1228: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(metagga.o): In function `tpsscxc_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:57: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:59: undefined reference to `xc_f90_mgga_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:60: undefined reference to `xc_f90_func_end_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:68: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:70: undefined reference to `xc_f90_mgga_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:71: undefined reference to `xc_f90_func_end_'
> ../../flib/flib.a(metagga.o): In function `tb09cxc_':
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1415: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1417: undefined reference to `xc_f90_mgga_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1418: undefined reference to `xc_f90_func_end_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1428: undefined reference to `xc_f90_func_init_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1430: undefined reference to `xc_f90_mgga_exc_vxc_'
> /home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/flib/metagga.f90:1431: undefined reference to `xc_f90_func_end_'
> collect2: ld returned 1 exit status
>
> Best wishes
> PL Gong
>
>
>
> --
>
> ====================================================
> Addr: Institute of Solid State Physics, Chinese Academy of
> Sciences, Hefei, Anhui 230031, China
> Tel: +86-551-65591591(office), 18756086113(cell phone)
> Email: plgong at theory.issp.ac.cn
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.