[QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1

Fri Jan 29 17:43:50 CET 2021

Hello,
actually the compatibility of QE has been tested starting from libxc 4.3.4.
Compatibility with older versions is not guaranteed.
In the user_guide of QE (doc folder) you will find more informations on the
use of Libxc in QE.
Cheers,
Fabrizio

On Fri, Jan 29, 2021 at 5:32 PM Hien Vo <hvo at uchicago.edu> wrote:

> Hello,
>
>
>
> I recently tried to install QE 6.6 with libxc versions older than 5.0.0 by
> doing the following to the make.inc file:
>
>
>
>    - Add -D__LIBXC to DFLAGS
>    - Add -I/$(LBXC_DIR)/include/ to IFLAGS
>    - Set LD_LIBS=-L/$(LIBXC_DIR)/libxc/lib/ -lxf03 -lxc
>
>
>
> For both versions of the libxc (4.2.3 and 3.0.1) I got the errors below.
> Any input is greatly appreciated.
>
>
>
>
>
> funct.f90(40): error #7013: This module file was not generated by any
> release of this compiler.   [XC_F03_LIB_M]
>
>   USE xc_f03_lib_m
>
> ------^
>
> funct.f90(359): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP):: exx_fraction = 0.0_DP
>
> -------^
>
> funct.f90(360): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP):: screening_parameter = 0.0_DP
>
> -------^
>
> funct.f90(361): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP):: gau_parameter = 0.0_DP
>
> -------^
>
> funct.f90(371): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP):: finite_size_cell_volume = notset
>
> -------^
>
> funct.f90(359): error #6592: This symbol must be a defined parameter, an
> enumerator, or an argument of an inquiry function that evaluates to a
> compile-time constant.   [DP]
>
>   REAL(DP):: exx_fraction = 0.0_DP
>
> -------------------------------^
>
> funct.f90(359): error #6975: A kind-param must be a digit-string or a
> scalar-int-constant-name.   [DP]
>
>   REAL(DP):: exx_fraction = 0.0_DP
>
> -------------------------------^
>
> funct.f90(360): error #6592: This symbol must be a defined parameter, an
> enumerator, or an argument of an inquiry function that evaluates to a
> compile-time constant.   [DP]
>
>   REAL(DP):: screening_parameter = 0.0_DP
>
> --------------------------------------^
>
> funct.f90(360): error #6975: A kind-param must be a digit-string or a
> scalar-int-constant-name.   [DP]
>
>   REAL(DP):: screening_parameter = 0.0_DP
>
> --------------------------------------^
>
> funct.f90(361): error #6592: This symbol must be a defined parameter, an
> enumerator, or an argument of an inquiry function that evaluates to a
> compile-time constant.   [DP]
>
>   REAL(DP):: gau_parameter = 0.0_DP
>
> --------------------------------^
>
> funct.f90(361): error #6975: A kind-param must be a digit-string or a
> scalar-int-constant-name.   [DP]
>
>   REAL(DP):: gau_parameter = 0.0_DP
>
> --------------------------------^
>
> funct.f90(428): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_T]
>
>     TYPE(xc_f03_func_t) :: xc_func03
>
> ---------^
>
> funct.f90(429): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_INFO_T]
>
>     TYPE(xc_f03_func_info_t) :: xc_info03
>
> ---------^
>
> funct.f90(921): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_T]
>
>     TYPE(xc_f03_func_t) :: xc_func
>
> ---------^
>
> funct.f90(922): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_INFO_T]
>
>     TYPE(xc_f03_func_info_t) :: xc_info
>
> ---------^
>
> funct.f90(1277): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP) :: exxf_
>
> ----------^
>
> funct.f90(1284): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP):: scrparm_
>
> ----------^
>
> funct.f90(1291): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP):: get_screening_parameter
>
> ----------^
>
> funct.f90(1298): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP):: gauparm_
>
> ----------^
>
> funct.f90(1305): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP):: get_gau_parameter
>
> ----------^
>
> funct.f90(1371): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP) :: get_exx_fraction
>
> ----------^
>
> funct.f90(1427): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>      REAL(DP), INTENT(OUT) :: volume
>
> ----------^
>
> funct.f90(1438): error #6457: This derived type name has not been
> declared.   [XC_F03_FUNC_INFO_T]
>
>      TYPE(xc_f03_func_info_t) :: xc_info
>
> ----------^
>
> funct.f90(1693): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP), INTENT(IN)    :: rho_valence(:,:), rho_core(:)
>
> -------^
>
> funct.f90(1695): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP), INTENT(INOUT) :: v(:,:)
>
> -------^
>
> funct.f90(1696): error #6683: A kind type parameter must be a compile-time
> constant.   [DP]
>
>   REAL(DP), INTENT(INOUT) :: enl, vnl
>
> -------^
>
> funct.f90(36): error #6580: Name in only-list does not exist or is not
> accessible.   [STDOUT]
>
>   USE io_global,   ONLY: stdout, ionode
>
> -------------------------^
>
> funct.f90(36): error #6580: Name in only-list does not exist or is not
> accessible.   [IONODE]
>
>   USE io_global,   ONLY: stdout, ionode
>
> ---------------------------------^
>
> funct.f90(359): error #6404: This name does not have a type, and must have
> an explicit type.   [DP]
>
>   REAL(DP):: exx_fraction = 0.0_DP
>
> -------------------------------^
>
> /tmp/ifortSKHzIM.i90(1750): catastrophic error: Too many errors, exiting
>
> compilation aborted for funct.f90 (code 1)
>
> make[1]: *** [funct.o] Error 1
>
> make[1]: Leaving directory `/home/hvo/software/qe-6.6-libxc/Modules'
>
> make: *** [mods] Error 1
>
>
>
> Best,
>
>
>
> Hien Vo <https://galligroup.uchicago.edu/People/hvo.php>
>
> PhD Candidate
>
> Chemistry Department | The University of Chicago
>
>
> _______________________________________________
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