SM(r"\s*Maximum force magnitude\s*\(target\)\s*:\s*(?P<x_exciting_maximum_force_magnitude__hartree_bohr_1>[0-9]+\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_geometry_optimization_threshold_force__hartree_bohr_1>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Total energy at this optimization step\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"),
SM(startReStr=r"\s*Atomic positions at this step \s*\((?P<x_exciting_atom_position_format>[-a-zA-Z]+)\)\s*:\s*",
endReStr=r"\s*Total atomic forces including IBS \(cartesian\) \:",
# endReStr = r"\s*Total atomic forces including IBS \(cartesian\) \:",