To check whether the MLWF calculation part is properly installed or not,
an automatic running test for the NEGF calculation can be performed by
For the MPI parallel running
% mpirun -np 16 openmx -runtestWF
For the MPI/OpenMP parallel running
% mpirun -np 8 openmx -runtestWF -nt 2
Then, OpenMX will run with eight test cases, and compare calculated
results with the reference results which are stored in 'work/wf_example'.
The comparison (absolute difference in the spread and functions) is
stored in a file 'runtestWF.result' in the directory 'work'.
The reference results were calculated using a Xeon cluster machine.
If the difference is within last
seven digits, we may consider that the installation is successful.