[Wien] libxc 5.0.0

[Peter Blaha]

Do you really need the libxc ???

All the standard functionals are directly implemented in WIEN2k.

libcx is only an "option" in case you want to use a particular 
functional. Do you plan such calculations ?

And: do you need version 5.0.0 (because you want to use a functional 
which is only present there ??

Am 20.06.2020 um 14:03 schrieb sherif Yehia:
> 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 
> <mailto: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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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