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Automatic running test of NEGF

To check whether the NEGF 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 -runtestNEGF
For the OpenMP/MPI parallel running
     % mpirun -np 8 openmx -runtestNEGF -nt 2
Then, OpenMX will run with five test cases including calculations of the steps 1 and 2, and compare calculated results with the reference results which are stored in 'work/negf_example'. The comparison (absolute difference in the total energy and force) is stored in a file 'runtestNEGF.result' in the directory 'work'. The reference results were calculated using 16 MPI processes of a 2.6GHz Xeon machine. If the difference is within last seven digits, we may consider that the installation is successful.

t-ozaki 2013-05-22