[QE-users] Compiling QE with libxc support

[Fabrizio Ferrari]

Ok, so I think you should locate the headers first, to see if they are in
place (locate the file xc_f03_lib_m.mod). They should be in a libxc folder
named 'include'. If they are not available there might be some problems in
the installation/arrangement of the libxc folders.
Cheers,
Fabrizio

On Wed, Dec 30, 2020 at 2:46 PM mkondrin <mkondrin at hppi.troitsk.ru> wrote:

> Hi, Fabrizio,
>
> Thank you for your reply, I have follow your suggestion but with no
> avail. The compilation stopped with a message :
>   cannot find -lxcf03
>
> Sincerely yours,
> Mikhail Kondrin
>
> On 30.12.2020 17:30, Fabrizio Ferrari wrote:
> > Hello,
> > did you check the notes in section 2.5.1 of the user_guide (Doc folder)?
> > WIth version 4.3.4 is better to use the flag -lxcf03 for the headers in
> > make.inc.
> > Cheers,
> > Fabrizio
> >
> > On Wed, Dec 30, 2020 at 1:01 PM mkondrin <mkondrin at hppi.troitsk.ru>
> wrote:
> >
> >> When I have tried another way (editing make.inc file after simple
> >> ./configure) make command stops with error:
> >>
> >> /usr/lib//libxc.so: undefined reference to `xc_erfcx'
> >>
> >> So it seems to be a fault of libxc.
> >>
> >> Sincerely yours,
> >> Mikhail Kondrin
> >>
> >> On 30.12.2020 14:54, mkondrin wrote:
> >>> Dear QE developers and users,
> >>>
> >>> I have tried to compile QE with libxc support but have failed.
> >>>
> >>> libxc (4.3.4) was configured and 'make installed' with
> >>> ./configure --enable-shared=yes --prefix=/usr/lib
> >>>
> >>> in /usr/lib all required libraries are present:
> >>> $ls /usr/lib/libxc*
> >>> /usr/lib/libxc.a      /usr/lib/libxc.so.9.0.0* /usr/lib/libxcf90.so.9@
> >>> /usr/lib/libxc.la*    /usr/lib/libxcf90.a /usr/lib/libxcf90.so.9.0.0*
> >>> /usr/lib/libxc.so@    /usr/lib/libxcf90.la*
> >>> /usr/lib/libxc.so.9@  /usr/lib/libxcf90.so@
> >>>
> >>>
> >>> QE (6.5.0) was configured with command:
> >>> ./configure --with-libxc --with-libxc-prefix=/usr/
> >>> BLAS_LIBS="-lsatlas" LAPACK_LIBS="-lsatlas"
> >>>
> >>> but complains and exits with the message:
> >>>
> >>> checking for libxc... no (-I/usr/include -L/usr/lib -lxcf90 -lxc)
> >>> configure: error: Could not find required libxc library.
> >>>
> >>> I could not figure what went wrong.
> >>>
> >>> Thank you in advance for any suggestions.
> >>>
> >>> Sincerely yours,
> >>> Mikhail Kondrin
> >>> _______________________________________________
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> >>>
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> >
> >
> > _______________________________________________
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>
> _______________________________________________
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