[Wien] Problem with libxc during WIEN2K installation

[Gavin Abo]

The error that you most likely have to resolve is:

libxc_mod.F(4): error #7013: This module file was not generated by any 
release of this compiler.   [XC_F03_LIB_M]
   use xc_f03_lib_m
------^

It could be that libxc was compiled with a different compiler such as 
gfortran.  You would need to recompile libxc with ifort.

The FC=ifort can be needed for that during the ./configure step when 
compiling libxc:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20224.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21943.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html

You might also need to do a "make clean" before running "make":

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23445.html

Kind Regards,

Gavin
WIEN2k user

On 2/12/2025 9:35 PM, Banashree Sadhukhan 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