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Automatic running test of MLWF

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 OpenMP/MPI 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 $\Omega$ 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.

t-ozaki 2013-05-22