Each folder in this directory contains a test example for the PyZFS code. Currently, there are following examples:

o2_qbox_xml: calculation of the ZFS tensor for O2 molecule using Qbox wavefunction in XML format.
o2_qe_hdf5: calculation of the ZFS tensor for O2 molecule using Quantum Espresso wavefunction in HDF5 format.
diamond_nv_qe_hdf5: calculation of the ZFS tensor for the negatively-charged nitrogen-vacancy center in diamond using Quantum Espresso wavefunction in HDF5 format.

Each folder contains a run.sh file, which can be executed to compute the ZFS tensor and compare with reference values. These scripts are also used for automatic testing of the code. In particular, the scalar D and E parameters will be extracted from the ZFS tensor and compared with reference values 'Ref D' and 'Ref E'. The computed D/E values should be identical to Ref D/Ref E values.

Note that to execute run.sh file for diamond_nv_qe_hdf5 example, one needs to install Quantum Espresso with HDF5 flag enabled.