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 <h...@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 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users