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

[Bidault, Xavier]

Hello,

Actually, the message error is quite self-explanatory: This module file was not generated by any release of this compiler.
If you compile QE with intel compiler, libxc needs to be too.
New to libxc too, and I just got the same problem yesterday. However, I used the latest version of libxc (5.1.0).

Best,
Xavier
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Hien Vo <hvo at uchicago.edu>
Sent: Friday, January 29, 2021 10:32 AM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1


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://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgalligroup.uchicago.edu%2FPeople%2Fhvo.php&data=04%7C01%7Cxavbdlt%40uic.edu%7Cef8e43423ec84c9bcebf08d8c473882c%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637475348977481904%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=ChKehoV3yNABVYlMygbCc3%2B5b28aj3wiA4MNi8qnCXs%3D&reserved=0>

PhD Candidate

Chemistry Department | The University of Chicago


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