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 serial running
% ./openmx -runtestWFFor the MPI parallel running
% mpirun -np 16 openmx -runtestWFFor the OpenMP/MPI parallel running
% mpirun -np 8 openmx -runtestWF -nt 2Then, 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.