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.