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

[Frederick Stein]

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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