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
tpars.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, bu
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
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
&
, 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
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
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
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
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]
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