added scf_threshold_energy_change

parser/parser-exciting/parser_exciting.py

@@ -403,7 +403,7 @@ mainFileDescription = \
                    SM(r"\s*Nuclear-nuclear energy\s*:\s*(?P<x_exciting_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
                    SM(r"\s*Madelung energy\s*:\s*(?P<x_exciting_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
                    SM(r"\s*Core-electron kinetic energy\s*:\s*(?P<x_exciting_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
-                   SM(r"\s*Absolute change in total energy   (target)\s*:\s*(?P<energy_change_scf_iteration__hartree>[-0-9.]+)"),
+                   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*core leakage\s*:\s*(?P<x_exciting_core_leakage_scf_iteration>[-0-9.]+)"),
                    SM(r"\s*interstitial\s*:\s*(?P<x_exciting_interstitial_charge_scf_iteration>[-0-9.]+)"),
@@ -411,7 +411,7 @@ mainFileDescription = \
                    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*Absolute change in total energy\s*\(target\)\s*:\s*(?P<x_exciting_energy_convergence_scf_iteration>[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*\(\s*(?P<scf_threshold_energy_change__hartree>[0-9]\.[0-9]*([E]?[-]?[0-9]+))\)"),
                    SM(r"\s*Charge distance\s*\(target\)\s*:\s*(?P<x_exciting_charge_convergence_scf_iteration>[0-9]\.[0-9]*([E]?[-]?[0-9]+))")
                   ]),
                 SM(name="final_quantities",