[Wien] libxc 5.0.0

[Tran, Fabien]

Indeed, compiling Libxc-5.0.0 may be difficult or impossible. For instance, with openSUSE,
it is only with the most recent openSUSE version that I could compile (with ifort) Libxc-5.0.0.
By the way, have you executed
autoreconf -i
before
./configure FC=ifort --prefix=$LIBXCDIR

Concerning  lapw0:
1) You need to make changes in two Fortran files in SRC_lapw0 before compiling, as explained here:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-June/030839.html
2) Libxc and lapw0 needs to be compiled with the same compiler.


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.marks at gmail.com>
Sent: Saturday, June 20, 2020 4:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] libxc 5.0.0
  
This appears to be a bug in the autoconfig scripting of libxc. You should contact the libxc developers or their list for help. Beyond this not being a Wien2k issue, autoconf is complex [1].
[1] It looks like they created a test code in aclocal or similar to look for ia32/64 etc which only works for gfortran. This stuff is NOT simple!


_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu


On Sat, Jun 20, 2020, 09:04 sherif Yehia <sherifyehia2017 at gmail.com> wrote:
 

Dear Gavin 



  I tried libxc version 5 with this commend 

./configure FC=ifort --prefix=$LIBXCDIR
I get this error 

checking for the size of a Fortran integer... configure: error: in `/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
configure: error: f90 program to find the size of a Fortran integer failed
when I put FC =gfortran  it give no error 

But again I have problem to recompile lapw0 

Can anyone advise how to solve this problem?
Thank you



  
 


On Sat, Jun 13, 2020 at 11:02 PM Gavin Abo <gsabo at crimson.ua.edu> wrote:
 
The libxc website [1] has a new version 5.0.0, but it doesn't compile with WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] instead.  Does anyone have a patch for using the version 5.0.0?
[1]  https://www.tddft.org/programs/libxc/download/
[2]  https://www.tddft.org/programs/libxc/download/previous/
Thanks,
Gavin
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