[CP2K-user] installation problem cp2k-8.1 with libxc-5.1.3

[Samir ABDELOUAHED]

Dear Frederick,
No, I don't have a special interest in libxc 6.0. Could you please send me 
the link for the libXC 5.1.3 trunk version.
Many many thanks,
Samir

On Sunday, 25 April 2021 at 13:58:33 UTC+1 Frederick Stein wrote:

> Dear Samir,
>
> For now, we are not interested in moving to LibXC 6.0 because there is for 
> now no official release. I would recommend to use LibXC 5.1.3 with the 
> trunk version of CP2K if functionalities of LibXC 5.x are requested. Do you 
> really need LibC 6.0 instead of LibXC 5.x?
>
> I have downloaded and compiled the trunk version of LibXC and I have the 
> .mod file. I have compiled the LibXC master branch with "autoreconf -i && 
> ./configure --prefix=PATH/TO/LIBXC && make && make check && make install" 
> without any additional flags. So, LibXC should provide the Fortran bindings 
> automatically. How are you compiling LibXC? If you are not doing anything 
> different than me, you have to ask the LibXC developers directly.
>
> Best,
> Frederick
>
> abde... at gmail.com schrieb am Sonntag, 25. April 2021 um 04:02:30 
> UTC+2:
>
>> Dear Frederick,
>> I downloaded a master version of libxc (6.0.0),tested it and installed it 
>> successfully.
>> when cp2k tries to link with it, it says:
>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc_wrap.F:34:7:
>>
>>    34 |    USE xc_f03_lib_m, ONLY: xc_f03_func_end, &
>>       |       1
>> Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at 
>> (1): No such file or directory
>>
>> I thought that the problem may be that it could not find the .mod file in 
>> the include directory but it's not the case as this file does not exist 
>> anywhere in my system.
>> Is there a way to make the libxc produce that file?
>> Many many thanks for your help,
>> yours,
>> Samir
>>
>> On Saturday, 24 April 2021 at 06:29:31 UTC+1 Frederick Stein wrote:
>>
>>> Dear Samir,
>>>
>>> CP2K 8.1 does not work with LibXC 5.1.3 because of the interface problem 
>>> in xc_libxc.F you have found. In the trunk, it has been fixed. That means 
>>> if you have to stick to CP2K 8.1, you cannot use LibXC 5.x. If you 
>>> definitely need functionality from LibXC 5.x, download and compile the 
>>> trunk version (master branch) of LibXC or wait for the next CP2K release.
>>>
>>> Best,
>>> Frederick
>>>
>>> abde... at gmail.com schrieb am Samstag, 24. April 2021 um 03:38:56 
>>> UTC+2:
>>>
>>>> Hello every one,
>>>> I am compiling cp2k-8.1 with libxc-5.1.3. but when it comes to link 
>>>> with the libxc it crash with: 
>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1648:66:
>>>>
>>>>  1648 |                   CALL xc_f03_lda_exc(xc_func, 1, rhov(1, 1), 
>>>> exc)
>>>>       
>>>> |                                                                  1
>>>> Error: Type mismatch in argument ‘np’ at (1); passed INTEGER(4) to 
>>>> INTEGER(8)
>>>> /home/samir/CP2K/cp2k-8.1/src/xc/xc_libxc.F:1661:73:
>>>>
>>>>  1661 |                   CALL xc_f03_lda_vxc(xc_func, 1, rhov(1, 1), 
>>>> vrho(1, 1))
>>>>       
>>>> |                                                                         1
>>>> I tried changing npoints integer to integer(8) in xc_libxc.F but still 
>>>> have the same problem.
>>>>
>>>> I don't know whether the problem comes from the xc_libxc.F cp2k-8.1 
>>>> program or the libxc-5.1.3 programs.
>>>> I did not have such a problem when I was using cp2k-6.1 with libxc-4....
>>>> I am using mpif90 (gfortran wrapper)
>>>> Many many thanks,
>>>> Samir
>>>>
>>>
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