diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index b5243d176dd12bd6b4f8fdb2b550cc98dd226146..4b86c2c706ac68248b75d701223d122b523435a7 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -250,7 +250,7 @@ def buildSinglePointMatcher(): startReStr = r"\s*SCF ITERATIONS\s*", sections = ["section_scf_iteration"], subMatchers = [ - SM(r"\s*(?P<orca_x_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True), + SM(r"\s*(?P<x_orca_iteration_nb>[0-9]+)\s+(?P<x_orca_total_energy__hartree>[-+0-9.eEdD]+)", repeats = True), ] ), # ***************************************************** @@ -401,7 +401,7 @@ def buildSinglePointMatcher(): SM(r"\s+# of grid points \(after initial pruning\)\s+WCut\s*\.\.\.\s+(?P<x_orca_nb_grid_pts_after_initial_pruning_final>[-+0-9.eEdD]+)"), SM(r"\s+# of grid points \(after weights\+screening\)\s*\.\.\.\s+(?P<x_orca_nb_grid_pts_after_weights_screening_final>[-+0-9.eEdD]+)"), SM(r"\s+Total number of grid points\s*\.\.\.\s+(?P<x_orca_total_nb_grid_pts_final>[-+0-9.eEdD]+)"), - SM(r"\s+Total number of batches\s*\.\.\.\s+(?P<ox_rca_total_nb_batches_final>[-+0-9.eEdD]+)"), + SM(r"\s+Total number of batches\s*\.\.\.\s+(?P<x_orca_total_nb_batches_final>[-+0-9.eEdD]+)"), SM(r"\s+Average number of points per batch\s*\.\.\.\s+(?P<x_orca_avg_nb_points_per_batch_final>[-+0-9.eEdD]+)"), SM(r"\s+Average number of grid points per atom\s*\.\.\.\s+(?P<x_orca_avg_nb_grid_pts_per_atom_final>[-+0-9.eEdD]+)") ] @@ -513,11 +513,11 @@ def buildSinglePointMatcher(): SM(r"\s*E\(0\)\s*\.\.\.\s*(?P<x_orca_mp2_initial_guess__hartree>[-+0-9.eEdD]+)"), SM(r"\s*E\(MP2\)\s*\.\.\.\s*(?P<x_orca_mp2_energy__hartree>[-+0-9.eEdD]+)"), SM(r"\s*Initial E\(tot\)\s*\.\.\.\s*(?P<x_orca_mp2_total_energy__hartree>[-+0-9.eEdD]+)"), - SM(r"\s*<T\|T>\s*\.\.\.\s*(?P<x_orca_<T_T>_energy__hartree>[-+0-9.eEdD]+)"), + SM(r"\s*<T\|T>\s*\.\.\.\s*(?P<x_orca_T_and_T_energy__hartree>[-+0-9.eEdD]+)"), SM(r"\s*Number of pairs included\s*\.\.\.\s*(?P<x_orca_total_nb_pairs_included>[0-9]+)"), SM(r"\s*Number of pairs included\s*\.\.\.\s*(?P<x_orca_total_nb_pairs_included>[0-9]+)"), # iterations (e.g.:UHF COUPLED CLUSTER ITERATIONS): - SM(r"\s*(?P<x_orca_ci_iteration_nb>[0-9]+)\s+(?P<x_orca_ci_total_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_correl_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_deltaE_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_residual_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_iteration_time>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_0.5<S_and_S>_energy__hartree>[-+0-9.eEdD]+)", repeats = True), + SM(r"\s*(?P<x_orca_ci_iteration_nb>[0-9]+)\s+(?P<x_orca_ci_total_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_correl_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_deltaE_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_residual_energy__hartree>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_iteration_time>[-+0-9.eEdD]+)\s+(?P<x_orca_ci_half_s_and_s_energy__hartree>[-+0-9.eEdD]+)", repeats = True), # Final Coupled Cluster Energies: SM(r"\s*E\(CORR\)\s*\.\.\.\s*(?P<x_orca_ccsd_correlation_energy__hartree>[-+0-9.eEdD]+)"), SM(r"\s*E\(TOT\)\s*\.\.\.\s*(?P<x_orca_ccsd_total_energy__hartree>[-+0-9.eEdD]+)"),