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

[Hien Vo]

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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