[QE-users] Compiling QE with libxc support

[mkondrin]

$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 <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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