[Wien] Compiling Wien2k 21.1 on Ubuntu 20.04 with gfortran

[David Holec]

Dear all,

I have just spent some time making Wien2k run on my single machine running
Ubuntu 20.04 with gfortran/gcc. Since I am not an expert, it was a trial
and error, but it seems that I found a working combination (sadly, the
default parameters didn't work for me). Maybe this will help someone. Here
are the settings that did the job for me:

  M   OpenMP switch:           -fopenmp
 O   Compiler options:        -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
 L   Linker Flags:            $(FOPT) -L/usr/lib/x86_64-linux-gnu
 P   Preprocessor flags       '-DParallel'
 R   R_LIBS (LAPACK+BLAS):    -lblas -llapack -lpthread
 F   FFTW options:            -DFFTW3 -DFFTW_OMP -I/usr/include
     FFTW-LIBS:               -L/usr/lib/x86_64-linux-gnu -lfftw3
-lfftw3_omp

where the FFTW options were:

  R  FFTWROOT:          /usr/
  V  FFTW_VERSION:      FFTW3
  L  FFTW_LIB:          lib/x86_64-linux-gnu
  N  FFTW_LIBNAME:      fftw3

Compiler versions:
$ gcc --version
gcc (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
gfortran --version
GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0

And I used the generic lapack and openblas packages provides by Ubuntu
repos:
liblapack-dev/focal,now 3.9.0-1build1 amd64 [installed]
liblapack3/focal,now 3.9.0-1build1 amd64 [installed,automatic]
liblapack64-3/focal,now 3.9.0-1build1 amd64 [installed,automatic]
liblapack64-dev/focal,now 3.9.0-1build1 amd64 [installed]

libblas-dev/focal,now 3.9.0-1build1 amd64 [installed]
libblas3/focal,now 3.9.0-1build1 amd64 [installed,automatic]
libblas64-3/focal,now 3.9.0-1build1 amd64 [installed,automatic]
libblas64-dev/focal,now 3.9.0-1build1 amd64 [installed,automatic]

libopenblas64-0/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64
[installed]
libopenblas64-0-openmp/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64
[installed]
libopenblas64-0-pthread/focal-updates,now 0.3.8+ds-1ubuntu0.20.04.1 amd64
[installed,automatic]

(I am not totally sure if I need all the libraries above, but certainly,
with these, the compilation seems to work and I am able to run SCF cycles &
Telnes calculations without errors :-)

All the best,
David
---
*Dr David Holec*
*Computational Materials Science group*
Department of Materials Science
Montanuniversität Leoben



Franz-Josef-Strasse 18, A-8700 Leoben, Austria
tel. +43-(0)3842-4024211
fax. +43-(0)3842-4024202
materials.unileoben.ac.at
cms.unileoben.ac.at
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