[QE-users] Problem when compiling qe-6.7

[José Carlos Conesa Cegarra]

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 <mailto: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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-- 
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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