SM(r"\s*Absolute change in total energy (target)\s*:\s*(?P<energy_change_scf_iteration__hartree>[-0-9.]+)\s*(\s*(?P<scf_threshold_energy_change__hartree>[-0-9.]+))"),
SM(r"\s*DOS at Fermi energy \(states\/Ha\/cell\)\s*:\s*(?P<x_exciting_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"),
SM(r"\s*total charge in muffin-tins\s*:\s*(?P<x_exciting_total_MT_charge_scf_iteration>[-0-9.]+)"),
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap_scf_iteration__hartree>[-0-9.]+)"),
SM(r"\s*Wall time \(seconds\)\s*:\s*(?P<x_exciting_time_scf_iteration>[-0-9.]+)"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<x_exciting_effective_potential_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))"),
SM(r"\s*RMS change in effective potential \(target\)\s*:\s*(?P<x_exciting_effective_potential_convergence_scf_iteration__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_potential_change_list__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Absolute change in total energy\s*\(target\)\s*:\s*(?P<x_exciting_energy_convergence_scf_iteration>[0-9]+\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_energy_change__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
SM(r"\s*Abs. change in max-nonIBS-force\s*\(target\)\s*:\s*(?P<x_exciting_force_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\s*\(\s*(?P<x_exciting_scf_threshold_force_change_list>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)")
]),
SM(name="final_quantities",
startReStr=r"\| Convergence targets achieved. Performing final SCF iteration\s*\+",
...
...
@@ -443,17 +484,21 @@ mainFileDescription = \
SM(r"\s*Estimated fundamental gap\s*:\s*(?P<x_exciting_gap__hartree>[-0-9.]+)")
]),
SM(name="final_forces",
startReStr=r"\| Writing atomic positions and forces\s*\-",
endReStr=r"\s* Atomic force components including IBS \(cartesian\)\s*:",
# startReStr = r"\| Writing atomic positions and forces\s*\-",
startReStr=r"\s*Total atomic forces including IBS \(cartesian\) \s*:",
endReStr=r"\|\s*Groundstate module stopped\s*\*",
# endReStr = r"\s* Atomic force components including IBS \(cartesian\)\s*:",
floating=True,
subMatchers=[
SM(name="total_forces",
startReStr=r"\s*Total atomic forces including IBS \(cartesian\)\s*:",