[QE-users] Compiling QE with libxc support

[mkondrin]

On 30.12.2020 18:13, mkondrin wrote:
> $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
Hello!

It turns out that my system is too old. On the newer system libxc-5.0.0 
compiles OK.

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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>>>>
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>>
>>
>> _______________________________________________
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>
> _______________________________________________
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