[QE-users] Compiling QE 6.6 with libxc 5.0.0

[Christoph Wolf]

Dear all,

I am having some troubles compiling QE with libxc. I compiled libxc and it
ran a make check without issues.

Then I run a ./configure without flags in QE and change the make.inc as
follows:

DFLAGS         =  -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef* -D__LIBXC*
IFLAGS         = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
-I$(TOPDIR)/S3DE/iotk/include/
-I/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include
*-I/opt/libxc-5.0.0/include*
LD_LIBS        =* -L/opt/libxc-5.0.0/lib/ -lxcf90 -lxc*

after make runs for some time I get the following:

-6.6/q-e//FFTXlib -I/opt/QE/qe-6.6/q-e//LAXlib
-I/opt/QE/qe-6.6/q-e//UtilXlib -I/opt/QE/qe-6.6/q-e//FoX/finclude
-I../ELPA/src -c funct.f90
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(428): error #6457: This derived type name has not been declared.
  [XC_F03_FUNC_T]
    TYPE(xc_f03_func_t) :: xc_func03

and it aborts. I was wondering if anything is missing in my make.inc since
it seems to be looking for f03 (which seems to be the old flag for libxc
version 3.0)?

Thanks a lot for your help!

Chris

-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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