[Wien] Problem with libxc during WIEN2K installation

Gavin Abo gabo13279 at gmail.com
Fri Feb 14 14:07:15 CET 2025 

The libxc-7.0.0 should work with WIEN2k 24.1.

As seen at [1], I was using ifx, though, instead of ifort.

I see in your message below that you are using in siteconfig for libxc:

   X   LIBX options:            -DLIBXC -I/usr/local/include
       LIBXC-LIBS:              -L/usr/local/lib -lxcf03 -lxc

In [1], you should see I used a different libxc install location:

X   LIBX options:            -DLIBXC -I/home/username/libxc-7.0.0/include
       LIBXC-LIBS:              -L/home/username/libxc-7.0.0/lib -lxcf03 
-lxc

Regarding the undefined reference to `xc_f03_lib_m_mp_xc_f03_func_end_', 
I believe that might provided by the file libxcf03.a.

In [1], in my case, that generated libxcf03.a file is located in the 
libxc install folder /home/username/libxc-7.0.0/lib:

username at computername:~/libxc-7.0.0$ ls ~/libxc-7.0.0/lib
libxc.a libxcf03.a  libxcf03.la libxc.la  pkgconfig

In [1], I had set it to install there using the --prefix:

username at computername:~/libxc-7.0.0$ ./configure FC=ifx CC=icx 
--prefix=$HOME/libxc-7.0.0

In your case, I would check that the libxcf03.a that you compiled got 
put in the folder /usr/local/lib.

[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf

Hope that can help.

Kind Regards,

Gavin
WIEN2k user

On 2/14/2025 4:23 AM, Banashree Sadhukhan wrote:
> Dear  WIEN2k user,
> "make clean" before "make" works. Still have errors in 
> SRC_lapw0/compile.msg file. Please suggest how to fix it. Thank you.
>
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> 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.
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
>
>
> On Thu, Feb 13, 2025 at 10:05 AM Banashree Sadhukhan 
> <banasree.sadhukhan at gmail.com> wrote:
>
>     Dear Executive,
>
>     I am registered usur of WIEN2K (WIEN2k_24.1) with Registration-ID
>     WIEN2k-3897. I got some errors due to libxc (./siteconfig_lapw)
>     which I could not be able to short out by watching the
>     installation video and previous mailing list
>     (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2024-March/033734.html).
>     I installed libxc-7.0.0 and installed it with ifort, but still got
>     an error message (paste the error below). I also attached
>     compile.msg for your convenience. May I request your suggestion to
>     fix it? Otherwise I would not be able to install it. Thank you.
>
>     ***********************************************************************
>     Error message :
>
>     Compile time errors (if any) were:
>     SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module
>     file was not generated by any release of this compiler.  
>     [XC_F03_LIB_M]
>     SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This derived
>     type name has not been declared.   [XC_F03_FUNC_T]
>     SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This derived
>     type name has not been declared. [XC_F03_FUNC_INFO_T]
>     SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>     only-list does not exist or is not accessible.   [XCCONST]
>     SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>     only-list does not exist or is not accessible. [VX_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>     only-list does not exist or is not accessible. [VC_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>     only-list does not exist or is not accessible. [EX_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(5): error #6580: Name in
>     only-list does not exist or is not accessible. [EC_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_FUNC_X]
>     SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_UNPOLARIZED]
>     SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_FUNC_C]
>     SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_POLARIZED]
>     SRC_lapw0/compile.msg:libxc_mod.F(34): error #6404: This name does
>     not have a type, and must have an explicit type.   [XCCONST]
>     SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_INFO_C]
>     SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This name does
>     not have a type, and must have an explicit type.  
>     [XC_F03_FUNC_GET_INFO]
>     SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This name does
>     not have a type, and must have an explicit type.   [XC_INFO_X]
>     SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This name does
>     not have a type, and must have an explicit type.  
>     [XC_F03_FUNC_INFO_GET_FLAGS]
>     SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does
>     not have a type, and must have an explicit type.   [VC_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(56): error #6404: This name does
>     not have a type, and must have an explicit type.   [EC_SWITCH]
>     SRC_lapw0/compile.msg:libxc_mod.F(57): error #6404: This name does
>     not have a type, and must have an explicit type.   [VX_SWITCH]
>
>
>     ***********************************************************************
>       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/usr/local/include
>           LIBXC-LIBS:              -L/usr/local/lib -lxcf03 -lxc
>     ***********************************************************************
>
>     Best regards,
>     Banasree
>
>
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