added scf iteration and final quantities

parser/parser-elk/parser_elk.py

@@ -91,7 +91,77 @@ mainFileDescription = \
         subMatchers = [
           SM(r"\s*APW functions\s*:\s*(?P<x_elk_lmaxapw>[-0-9.]+)")
         ]),
-           ] )
+    SM(r"\s*Total nuclear charge\s*:\s*(?P<x_elk_nuclear_charge>[-0-9.]+)"),
+    SM(r"\s*Total core charge\s*:\s*(?P<x_elk_core_charge>[-0-9.]+)"),
+    SM(r"\s*Total valence charge\s*:\s*(?P<x_elk_valence_charge>[-0-9.]+)"),
+    SM(r"\s*Total electronic charge\s*:\s*(?P<x_elk_electronic_charge>[-0-9.]+)"),
+    SM(r"\s*Effective Wigner radius, r_s\s*:\s*(?P<x_elk_wigner_radius>[-0-9.]+)"),
+    SM(r"\s*Number of empty states\s*:\s*(?P<x_elk_empty_states>[-0-9.]+)"),
+    SM(r"\s*Total number of valence states\s*:\s*(?P<x_elk_valence_states>[-0-9.]+)"),
+    SM(r"\s*Total number of core states\s*:\s*(?P<x_elk_core_states>[-0-9.]+)"),
+    SM(r"\s*Total number of local-orbitals\s*:\s*(?P<x_elk_lo>[-0-9.]+)"),
+    SM(r"\s*Smearing width\s*:\s*(?P<x_elk_smearing_width__hartree>[-0-9.]+)"),
+           ]),
+            SM(name = "single configuration iteration",
+              startReStr = r"\|\s*Self-consistent loop started\s*\|",
+              sections = ["section_single_configuration_calculation"],
+              repeats = True,
+              subMatchers = [
+                SM(name = "scfi totE",
+                 startReStr =r"\|\s*Loop number\s*:",
+                  sections = ["section_scf_iteration"],
+                  repeats = True,
+                  subMatchers = [
+                   SM(r"\s*Fermi\s*:\s*(?P<x_elk_fermi_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron kinetic\s*:\s*(?P<electronic_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*core electron kinetic\s*:\s*(?P<x_elk_core_electron_kinetic_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Coulomb\s*:\s*(?P<x_elk_coulomb_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Coulomb potential\s*:\s*(?P<x_elk_coulomb_potential_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*nuclear-nuclear\s*:\s*(?P<x_elk_nuclear_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*xc potential\s*:\s*(?P<energy_XC_potential_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*exchange\s*:\s*(?P<x_elk_exchange_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*correlation\s*:\s*(?P<x_elk_correlation_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*total energy\s*:\s*(?P<energy_total_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Density of states at Fermi energy\s*:\s*(?P<x_elk_dos_fermi_scf_iteration__hartree_1>[-0-9.]+)"),
+                   SM(r"\s*Estimated indirect band gap\s*:\s*(?P<x_elk_indirect_gap_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*Estimated direct band gap\s*:\s*(?P<x_elk_direct_gap_scf_iteration__hartree>[-0-9.]+)"),
+                   SM(r"\s*core\s*:\s*(?P<x_elk_core_charge_scf_iteration>[-0-9.]+)"),
+                   SM(r"\s*valence\s*:\s*(?P<x_elk_valence_charge_scf_iteration>[-0-9.]+)"),
+                   SM(r"\s*interstitial\s*:\s*(?P<x_elk_interstitial_charge_scf_iteration>[-0-9.]+)"),
+                  ]),
+                SM(name="final_quantities",
+                  startReStr = r"\sConvergence targets achieved\s*\+",
+                  endReStr = r"\| Self-consistent loop stopped\s*\|\+",
+                   subMatchers = [
+                   SM(r"\s*Fermi\s*:\s*(?P<x_elk_fermi_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*sum of eigenvalues\s*:\s*(?P<energy_sum_eigenvalues__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron kinetic\s*:\s*(?P<electronic_kinetic_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*core electron kinetic\s*:\s*(?P<x_elk_core_electron_kinetic_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*Coulomb\s*:\s*(?P<x_elk_coulomb_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*Coulomb potential\s*:\s*(?P<x_elk_coulomb_potential_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*nuclear-nuclear\s*:\s*(?P<x_elk_nuclear_nuclear_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron-nuclear\s*:\s*(?P<x_elk_electron_nuclear_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*Hartree\s*:\s*(?P<x_elk_hartree_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*Madelung\s*:\s*(?P<x_elk_madelung_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*xc potential\s*:\s*(?P<energy_XC_potential__hartree>[-0-9.]+)"),
+                   SM(r"\s*exchange\s*:\s*(?P<x_elk_exchange_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*correlation\s*:\s*(?P<x_elk_correlation_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*electron entropic\s*:\s*(?P<x_elk_electron_entropic_energy__hartree>[-0-9.]+)"),
+                   SM(r"\s*total energy\s*:\s*(?P<energy_total__hartree>[-0-9.]+)"),
+                   SM(r"\s*Density of states at Fermi energy\s*:\s*(?P<x_elk_dos_fermi__hartree_1>[-0-9.]+)"),
+                   SM(r"\s*Estimated indirect band gap\s*:\s*(?P<x_elk_indirect_gap__hartree>[-0-9.]+)"),
+                   SM(r"\s*Estimated direct band gap\s*:\s*(?P<x_elk_direct_gap__hartree>[-0-9.]+)"),
+                   SM(r"\s*core\s*:\s*(?P<x_elk_core_charge_final>[-0-9.]+)"),
+                   SM(r"\s*valence\s*:\s*(?P<x_elk_valence_charge_final>[-0-9.]+)"),
+                   SM(r"\s*interstitial\s*:\s*(?P<x_elk_interstitial_charge_final>[-0-9.]+)")
+                   ])
+               ]
+            )
           ])
     ])