[Wien] Problem with libxc during WIEN2K installation

[Gavin Abo]

You might still have a mismatch in compilers between libxc and WIEN2k.  
I use the same compilers for both.

For example, on my system, it looks like the Makefile for libxc has that 
I compiled with Intel's OneAPI Fortran compiler ifx [1] and C++ 
compilericx (which is replacing icc [2]):

username at computername:~$ grep -e 'FC =' -e 'CC =' ~/libxc-7.0.0/Makefile
CC = icx
FC = ifx
ac_ct_CC = icx
ac_ct_FC =

For WIEN2k, I also used ifx and icx:

username at computername:~$ cat $WIENROOT/WIEN2k_COMPILER
fortran:ifx
c:icx
parallel:mpiifx

I'd also check that the compiled libxcf03.a has a non-zero file size.  
It my case, it has a file size of 29040:

username at computername:~$ ls -l ~/libxc-7.0.0/lib/libxcf03.a
-rw-r--r-- 1 username username 29040 Jan  4 12:30 
/home/username/libxc-7.0.0/lib/libxcf03.a

[1] 
https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/Deprecation-of-The-Intel-Fortran-Compiler-Classic-ifort/post/1541699
[2] 
https://www.intel.com/content/www/us/en/developer/articles/guide/porting-guide-for-icc-users-to-dpcpp-or-icx.html 


Kind Regards,

Gavin
WIEN2k user

On 2/14/2025 8:54 PM, Banashree Sadhukhan wrote:
> Dear Gavin,
>
> Now I installed LIBXC as you suggested. But still the error exists. 
> See below :
>
>
> Recommended options for system linuxifc are:
>       OpenMP switch:           -qopenmp
>       Compiler options:        -O -FR -mp1 -w -prec_div -pc80 -pad -ip 
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
>       Linker Flags:            $(FOPT) 
> -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5
>       Preprocessor flags:      '-DParallel'
>       R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread 
> -lmkl_core
>
>  Current settings:
>   M   OpenMP switch:           -qopenmp
>   O   Compiler options:        -O -FR -mp1 -w -prec_div -pc80 -pad -ip 
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
>   L   Linker Flags:            $(FOPT) 
> -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5
>   P   Preprocessor flags       '-DParallel'
>   R   R_LIBS (LAPACK+BLAS):    -lmkl_intel_lp64 -lmkl_intel_thread 
> -lmkl_core
>   F   FFTW options:            -DFFTW3 -DFFTW_OMP -I/usr/local/include
>       FFTW-LIBS:               -L/usr/local/lib -lfftw3 -lfftw3_omp
>   X   LIBX options:            -DLIBXC 
> -I/home/banasree/libxc-7.0.0/include
>       LIBXC-LIBS:  -L/home/banasree/libxc-7.0.0/lib -lxcf03 -lxc
>
>
>
> ld: libxc_mod.o: in function `libxc_mod_mp_libxc_end_':
> libxc_mod.F:(.text+0x67): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_end_'
> ld: libxc_mod.F:(.text+0xc2): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_end_'
> ld: libxc_mod.o: in function `libxc_mod_mp_libxc_init_':
> libxc_mod.F:(.text+0x15b): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: libxc_mod.F:(.text+0x16f): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: libxc_mod.F:(.text+0x18a): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: libxc_mod.F:(.text+0x19e): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: libxc_mod.F:(.text+0x1d9): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'
> ld: libxc_mod.F:(.text+0x1e7): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
> ld: libxc_mod.F:(.text+0x200): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
> ld: libxc_mod.F:(.text+0x215): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
> ld: libxc_mod.F:(.text+0x225): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
> ld: inputpars.o: in function `inputpars_':
> inputpars.F:(.text+0x1f04): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_version_'
> ld: inputpars.F:(.text+0x69c5): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_set_ext_params_'
> ld: inputpars.F:(.text+0x70bb): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: inputpars.F:(.text+0x70d9): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
> ld: inputpars.F:(.text+0x70f1): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
> ld: inputpars.F:(.text+0x7101): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
> ld: inputpars.F:(.text+0x7478): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_init_'
> ld: inputpars.F:(.text+0x7489): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_get_info_'
> ld: inputpars.F:(.text+0x74ae): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_flags_'
> ld: inputpars.F:(.text+0x74be): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
> ld: libxc.o: in function `libxc_':
> libxc.F:(.text+0x141): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_number_'
> ld: libxc.F:(.text+0x15f): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
> ld: libxc.F:(.text+0x210): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
> ld: libxc.F:(.text+0x248): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_fxc_'
> ld: libxc.F:(.text+0x34b): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_vxc_'
> ld: libxc.F:(.text+0x500): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
> ld: libxc.F:(.text+0x57f): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
> ld: libxc.F:(.text+0x697): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
> ld: libxc.F:(.text+0x6f9): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
> ld: libxc.F:(.text+0x738): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_func_info_get_family_'
> ld: libxc.F:(.text+0xab5): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_exc_vxc_'
> ld: libxc.F:(.text+0xaed): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_fxc_'
> ld: libxc.F:(.text+0xdba): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_gga_vxc_'
> ld: libxc.F:(.text+0x1276): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_exc_vxc_'
> ld: libxc.F:(.text+0x1305): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_fxc_'
> ld: libxc.F:(.text+0x1696): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_mgga_vxc_'
> ld: libxc.F:(.text+0x16fa): undefined reference to 
> `xc_f03_lib_m_mp_xc_f03_lda_exc_vxc_'
> make[1]: *** [Makefile:136: lapw0] Error 1
> make[1]: Leaving directory '/home/banasree/Packages/WIEN2k24/SRC_lapw0'
> make: *** [Makefile:125: seq] Error 2
> make: *** No rule to make target 'complex'.  Stop.
>
>
> Best regards,
> Banasree
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