Linear response tests fail with libxc/5.1.2
Description
When linking the octopus to libxc/5.1.2, the following tests fail:
- linear_response/01-casida.05-casida.inp
- linear_response/01-casida.08-casida_restart.inp
- linear_response/02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
with this message:
**************************** FATAL ERROR *****************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* From node = 0
*--------------------------------------------------------------------
* Cannot calculate kernel derivative. This functional does not have Kxc available.
*--------------------------------------------------------------------
* Stack: > main/run.F90.run > main/casida.F90.casida_run > main/casida.F90.casida_run_legacy > main/casida.F90.casida_work > main/casida_inc.F90.dcasida_forces > hamiltonian/kxc_inc.F90.xc_get_kxc
**********************************************************************
Apparently, the value of functl(ixc)%flags is set to 135 b(10000111) with libxc/5.1.2 but it is 143 b(10001111) with libxc/4.3.4. [the value of XC_FLAGS_HAVE_KXC is 8 b(1000)]
This happens when compiling with both the Intel and GNU compilers.
Test environment
- CPU: Intel® Xeon® Platinum 8360Y
- GPU: NVIDIA A100-SXM4-40GB
- Libraries: gcc/10 gsl/2.4 libxc/5.1.2 cgal/5.2 impi/2021.2 hdf5-serial/1.8.21 metis/5.1 boost/1.74 mkl/2021.2 netcdf-serial/4.4.1 parmetis/4.0 cuda/11.2
- Configuration options : maxdim3 openmp mpi cuda sse2 avx libxc5
- Optional libraries : cgal metis mpi2 netcdf parmetis scalapack
- Architecture : x86_64
- C compiler : mpicc (gcc)
- C compiler flags : -O3 -march=native -g
- C++ compiler : mpicxx (g++)
- C++ compiler flags : -O3 -march=native -g -std=c++14
- Fortran compiler : mpif90 (gfortran) (GCC version 10.2.0)
- Fortran compiler flags : -O3 -march=native -g -Wall -Wno-maybe-uninitialized -Wno-unused-dummy-argument -Wno-c-binding-type -fallow-argument-mismatch -fallow-invalid-boz