[Wien] problem in compiling mstar with gfortran

[Peter Blaha]

The missing routine is part of blas/lapack libraries.

I very much doubt that you can link mkl routines with gfortran, at least 
it does not make sense (if you have the mkl, you should also have ifort).

Instead you should link with the same library what you used for lapw1,....
It should be an openblas library which comes with your linux.

PS: It seems you did not use the WIEN2k version (SRC_mstar) with 
siteconfig but downloaded the github version and modified the Makefile 
by hand ? You also need to adopt the FLFLAGS.

Am 27.01.2023 um 07:38 schrieb halim said via Wien:
> Dear Professors,
> 
> I would like to compute the effective mass and tried to compile the 
> software mstar in combination with wien2 kby using gfortran,  which is 
> provided by Prof Oleg Rubel. I have read through the mailing list and 
> Prof Oleg mentioned that Prof Peter Blaha, compiled the code with 
> gfortran and worked fine.
> 
> I have commented the part related to ifort and uncommented the gfortran 
> in the makefile:
> 
> FC = gfortran
> 	FCFLAGS = -I${MKLROOT}/include -fopenmp -g -fbacktrace -ffpe-summary=none
> 	FLFLAGS = -L${MKLROOT}/lib/intel64 -lmkl_gf_lp64 -lmkl_sequential 
> -lmkl_core -lpthread -fopenmp -ldl -g -fbacktrace -ffpe-summary=none
> 
> 
> All object files were created but it seems that the problem is related 
> to the routines of diagonalization.
> 
> Please find below the error that I got, I appreciate your help.
> 
> --------------
> 
> make
> 
> gfortran 
> -L/opt/intel/compilers_and_libraries_2017.4.196/linux/mkl/lib/intel64 
> -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -fopenmp  -g 
> -fbacktrace -ffpe-summary=none  -o mstar read_mommat_pij_vasp.o mstar.o 
> eigvs.o read_mommat_pij.o kdelta.o read_numlines_vasp.o read_numlines.o 
> eigvz.o read_mommat_nb.o dgenen.o
> 
> /usr/bin/ld: eigvs.o: in function `eigvs_':
> 
> /home/mstar-master/eigvs.f90:44: undefined reference to `ssyevd_'
> 
> /usr/bin/ld: /mstar-master/eigvs.f90:61: undefined reference to `ssyevd_'
> 
> /usr/bin/ld: eigvz.o: in function `eigvz_':
> 
> /home/ mstar-master/eigvz.f90:49: undefined reference to `cheevd_'
> 
> /usr/bin/ld: /home/mstar-master/eigvz.f90:67: undefined reference to 
> `cheevd_'
> 
> collect2: error: ld returned 1 exit status
> 
> make: *** [makefile:43: mstar] Error 1
> 
> ----------
> 
> Looking forward for your answer to solve my problem.
> 
> Kind regards,
> 
> Halim Said
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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