$ls /usr/include/xc*
xc.h xc_f90_lib_m.mod xc_funcs.h xc_funcs_removed.h
xc_funcs_worker.h xc_version.h xcb/
xc_90... is in place, xc_f03.. is nowhere to be found.
I believe that this is an error in libxc library. I have also tried its
latest version (libxc-5.0). When building it as shared library the
compilation also stops with error about something like "xc_erfcx not
found" (for static library only there was no such an error).
Sincerely yours,
Mikhail Kondrin
On 30.12.2020 18:02, Fabrizio Ferrari wrote:
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 <[email protected]> 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 <[email protected]>
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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
