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/d
I think that it is enough to replace all "_f03_" by "_f90_" in libxc.F and
inputpars.F of SRC_lapw0.?
From: Wien on behalf of Gavin Abo
Sent: Saturday, June 13, 2020 11:02 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] libxc 5.0.0
Dear Gavin
I tried libxc version 5 with this commend
./configure FC=ifort --prefix=$LIBXCDIR
I get this error
checking for the size of a Fortran integer... configure: error: in
`/home/sherifyehia/Desktop/comp/XC/libxc-5.0.0':
configure: error: f90 program to find the size of a Fortran integer fa
This appears to be a bug in the autoconfig scripting of libxc. You should
contact the libxc developers or their list for help. Beyond this not being
a Wien2k issue, autoconf is complex [1].
[1] It looks like they created a test code in aclocal or similar to look
for ia32/64 etc which only works fo
, June 20, 2020 4:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] libxc 5.0.0
This appears to be a bug in the autoconfig scripting of libxc. You should
contact the libxc developers or their list for help. Beyond this not being a
Wien2k issue, autoconf is complex [1].
[1] It looks like
en/2020-June/030839.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HpcFA_lvYN381__GODCkFxPuSrkKWytu5oJLGBUJJ80-8lUyDJK3sdRVs-Jb_rpZlwkzQQ$
> 2) Libxc and lapw0 needs to be compiled with the same compiler.
>
>
> From: Wien on behalf of
> Laurence Marks
> Sent: Saturday, June 20, 2020 4:13 PM
> To: A
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 pres
inputpars.F of SRC_lapw0.
*From:* Wien on behalf of
Gavin Abo
*Sent:* Saturday, June 13, 2020 11:02 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* [Wien] libxc 5.0.0
The libxc website [1] has a new version 5.0.0, but
Thanks. I will test that myself. Probably we will need this change with i1.
From: Wien on behalf of Gavin Abo
Sent: Saturday, June 20, 2020 8:29 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] libxc 5.0.0
Thanks, I made the replacements as you
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