[QE-users] Problem when compiling qe-6.7

[Fabrizio Ferrari]

You can definitely use libxc, but with version 5.0.0 you need to pay
attention to the f03 interfaces, which have been removed and then restored
after v5.0.0. In the user guide in doc folder, in the section 'libxc
library' you will find everything you need to know, especially in the 'note
for libxc 5.0.0'.
Cheers,
Fabrizio

Il mar 26 gen 2021, 20:57 José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
ha scritto:

> Dear Fabrizio,
>
> I am compiling with libxc 5.0.0, which I installed previously. But because
> the first attempt was not successful, I used the followig recipe, that I
> found sometime ago:
>
> - run configure without any libxc flag
> - go to the make.inc file and, by following the comments inside, add the
> needed flags to DFLAGS, IFLAGS and LD_LIBS.
>
> Do you think that it is better not to use libxc at all?
>
> José C. Conesa
> El 26/01/2021 a las 19:10, Fabrizio Ferrari escribió:
>
> Hello,
> are you compiling with libxc? Which version?
>
> Fabrizio
>
> On Tue, Jan 26, 2021 at 6:39 PM José Carlos Conesa Cegarra <
> jcconesa at icp.csic.es> wrote:
>
>> Dear all,
>>
>> I tried compiling qe-6.7. The compilation fails with a number of
>> messages like these:
>>
>> funct.f90(40): error #7002: Error in opening the compiled module file.
>> Check INCLUDE paths.   [XC_F03_LIB_M]
>>    USE xc_f03_lib_m
>> ------^
>> funct.f90(424): error #6457: This derived type name has not been
>> declared.   [XC_F03_FUNC_T]
>>      TYPE(xc_f03_func_t) :: xc_func03
>> ---------^
>> funct.f90(776): error #6404: This name does not have a type, and must
>> have an explicit type.   [XC_FUNC03]
>>          CALL xc_f03_func_init( xc_func03, id_vec(ii), 1 )
>> -------------------------------^
>> funct.f90(926): error #6054: A CHARACTER data type is required in this
>> context.   [XC_F03_FUNCTIONAL_GET_NAME]
>>         name = xc_f03_functional_get_name( i )
>> --------------^
>> funct.f90(962): error #6601: In a CASE statement, the case-value must be
>> a constant expression.   [XC_FAMILY_GGA]
>>            CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )
>> ----------------^
>> funct.f90(962): error #6612: In a CASE statement, the case-value must be
>> of type INTEGER, CHARACTER, or LOGICAL.   [XC_FAMILY_GGA]
>>            CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )
>> ----------------^
>> funct.f90(962): error #6611: The case-value must be of the same type as
>> the case-expr.   [XC_FAMILY_GGA]
>>            CASE( XC_FAMILY_GGA, XC_FAMILY_HYB_GGA )
>> ----------------^
>>
>> All of them relate to funct.f90. Maybe the key issue relates to error
>> #7002; but I could not find any module named xc_f03_lib_m.mod. Which can
>> be the reason?
>>
>> Regards,
>>
>> José C. Conesa
>>
>> _______________________________________________
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>> users mailing list users at lists.quantum-espresso.org
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>
>
> _______________________________________________
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>
> --
> José C. Conesa
> Research Professor
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie, 2; Campus de Cantoblanco
> 28028 Madrid (Spain)
> Phone +34 915854766
>
>
>
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