[CP2K-user] cp2k + libxc-5.0.0

[Matthias Krack]

Hi Luca

that error is caused by a change in the build of libxc 5.0.0 with respect 
to 4.3.4. Check that issue <https://gitlab.com/libxc/libxc/-/issues/183> on 
the libxc pages. Just wait for the next libxc 5.x release which should have 
again the Fortran 2003 bindings labelled with f03. That should fix the 
issue.

Best regards

Matthias

On Saturday, 2 May 2020 19:23:10 UTC+2, Luca wrote:
>
> Dear Developers
>
> I am trying to install CP2K wìth the latest libxc library (5.0.0), which 
> contains many new functionals.
> Unfortunately, I get the following error:
>
>
> --------------------------------------------------------------------------------------------
>
> s_2018.5.274/linux/mkl/include/fftw -O2 -fopenmp -fpp -free -heap-arrays 
> 64 -I/home/ /LIBS/INTEL/18/install/libxc500/include 
> -I/home/LIBS/INTEL/18/install/libint260-lmax6/include  
> -D__COMPILE_ARCH="\"Linux-ia64-intel18_ld_lxc500_lbnt260\"" 
> -D__COMPILE_DATE="\"sab  2 mag 2020, 18.07.34, CEST\"" 
> -D__COMPILE_HOST="\"ngrowth1\"" -D__COMPILE_REVISION="\"git:3988e81\"" 
> -D__DATA_DIR="\"/home/ /CODES/INTEL/18/build/cp2k/data\"" 
> -D__SHORT_FILE__="\"domain_submatrix_methods.F\"" 
> -I'/home//CODES/INTEL/18/build/cp2k/src/' 
> -I'/home/CODES/INTEL/18/build/cp2k/obj/Linux-ia64-intel18_ld_lxc500_lbnt260/psmp/exts/dbcsr' 
> domain_submatrix_methods.F90 
>
> /home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(32): error #7002: 
> Error in opening the compiled module file.  Check INCLUDE paths.   
> [XC_F03_LIB_M]
>
>    USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
>
> -------^
>
> /home/CODES/INTEL/18/build/cp2k/src/xc/xc_libxc_wrap.F(137): error #6457: 
> This derived type name has not been declared.   [XC_F03_FUNC_INFO_T]
>
>       TYPE(xc_f03_func_info_t), INTENT(IN)               :: xc_info
>
> ----------------------------------------------------------------------------------
>
>
> I checked the include path and I gave to cp2k the correct one. 
> Is there a new flag to add to the arch file? 
> Could you please help me with fixing the error?
>
> Best Regards.
> Luca 
>
>
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