Commit 7fda44f1 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

Check sections and fix indentation errors

parent 51b8c4e2
......@@ -269,35 +269,35 @@ def buildSinglePointSubMatchers():
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<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]+)")
]
),
# Final SCF total Energy:
SM(name = 'Total Energy',
startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = [],
subMatchers = [
SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"),
# Energy Components:
SM(name = 'Energy Components',
startReStr = r"\s*Components:\s*",
sections = ["section_single_configuration_calculation"],
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]+)"),
# Final SCF total Energy:
SM(name = 'Total Energy',
startReStr = r"\s*TOTAL SCF ENERGY\s*",
sections = [],
subMatchers = [
SM(r"\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*One Electron Energy:\s+(?P<x_orca_one_elec_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Two Electron Energy:\s+(?P<x_orca_two_elec_energy__hartree>[-+0-9.eEdD]+)"),
# Virial Components:
SM(r"\s*Potential Energy\s*:\s+(?P<x_orca_potential_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Kinetic Energy\s*:\s+(?P<x_orca_kinetc_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Virial Ratio\s*:\s+(?P<x_orca_virial_ratio>[-+0-9.eEdD]+)"),
# DFT Components:
SM(r"\s*N\(Alpha\)\s*:\s+(?P<x_orca_nb_elect_alpha_channel>[-+0-9.eEdD]+)"),
SM(r"\s*N\(Beta\)\s*:\s+(?P<x_orca_nb_elect_beta_channel>[-+0-9.eEdD]+)"),
SM(r"\s*N\(Total\)\s*:\s+(?P<x_orca_nb_elect_total>[-+0-9.eEdD]+)"),
SM(r"\s*E\(X\)\s*:\s+(?P<x_orca_exchange_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(C\)\s*:\s+(?P<x_orca_correlation_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(XC\)\s*:\s+(?P<x_orca_exchange_correlation_energy__hartree>[-+0-9.eEdD]+)")
SM(r"\s*Total Energy\s+:\s+(?P<energy_total__hartree>[-+0-9.eEdD]+)"),
# Energy Components:
SM(name = 'Energy Components',
startReStr = r"\s*Components:\s*",
sections = ["section_single_configuration_calculation"],
subMatchers = [
SM(r"\s*Nuclear Repulsion\s*:\s+(?P<x_orca_nuc_repulsion__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Electronic Energy\s*:\s+(?P<x_orca_elec_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*One Electron Energy:\s+(?P<x_orca_one_elec_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Two Electron Energy:\s+(?P<x_orca_two_elec_energy__hartree>[-+0-9.eEdD]+)"),
# Virial Components:
SM(r"\s*Potential Energy\s*:\s+(?P<x_orca_potential_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Kinetic Energy\s*:\s+(?P<x_orca_kinetc_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Virial Ratio\s*:\s+(?P<x_orca_virial_ratio>[-+0-9.eEdD]+)"),
# DFT Components:
SM(r"\s*N\(Alpha\)\s*:\s+(?P<x_orca_nb_elect_alpha_channel>[-+0-9.eEdD]+)"),
SM(r"\s*N\(Beta\)\s*:\s+(?P<x_orca_nb_elect_beta_channel>[-+0-9.eEdD]+)"),
SM(r"\s*N\(Total\)\s*:\s+(?P<x_orca_nb_elect_total>[-+0-9.eEdD]+)"),
SM(r"\s*E\(X\)\s*:\s+(?P<x_orca_exchange_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(C\)\s*:\s+(?P<x_orca_correlation_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(XC\)\s*:\s+(?P<x_orca_exchange_correlation_energy__hartree>[-+0-9.eEdD]+)")
]
)
]
),
# Final SCF convergence:
......@@ -306,29 +306,29 @@ def buildSinglePointSubMatchers():
SM(r"\s*Last RMS-Density change\s+\.\.\.\s+(?P<x_orca_last_rms_density_change__hartree>[-+0-9.eEdD]+)\s+Tolerance :\s*(?P<x_orca_last_rms_density_tolerance__hartree>[-+0-9.eEdD]+)")
]
),
# Orbitals Energies:
# Orbitals Energies and Mulliken population analysis:
SM(name = 'Orbital Energies',
startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["section_dos"],
sections = ["section_single_configuration_calculation", "section_dos"],
subMatchers = [
SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True)
SM(r"\s*(?P<x_orca_orbital_nb>[0-9]+)\s+(?P<x_orca_orbital_occupation_nb>[-+0-9]+)\s+(?P<x_orca_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
# Mulliken population analysis:
SM(name = 'Mulliken population analysis',
startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*",
sections = [],
subMatchers = [
SM(r"\s*(?P<x_orca_atom_nb>[0-9]+)\s+(?P<x_orca_atom_species>[a-zA-Z]+):\s+(?P<x_orca_mulliken_atom_charge>[-+0-9.eEdD]+)", repeats = True),
SM(r"\s*Sum of atomic charges:\s*(?P<x_orca_mulliken_total_charge>[-+0-9.eEdD]+)"),
# Mulliken reduced orbital charges (mroc):
SM(r"\s*(?P<x_orca_atom_nb_mroc>[0-9]+)\s+(?P<x_orca_atom_species_mroc>[a-zA-Z]+)(?P<x_orca_atom_orbital_mroc>[-+0-9a-zA-Z]+)\s*:\s*(?P<x_orca_mulliken_partial_orbital_charge_mroc>[-+0-9.eEdD]+)", repeats = True)
]
)
]
),
# Mulliken population analysis:
SM(name = 'Mulliken population analysis',
startReStr = r"\s*\* MULLIKEN POPULATION ANALYSIS \*\s*",
sections = ["section_dos"],
subMatchers = [
SM(r"\s*(?P<x_orca_atom_nb>[0-9]+)\s+(?P<x_orca_atom_species>[a-zA-Z]+):\s+(?P<x_orca_mulliken_atom_charge>[-+0-9.eEdD]+)", repeats = True),
SM(r"\s*Sum of atomic charges:\s*(?P<x_orca_mulliken_total_charge>[-+0-9.eEdD]+)"),
# Mulliken reduced orbital charges (mroc):
SM(r"\s*(?P<x_orca_atom_nb_mroc>[0-9]+)\s+(?P<x_orca_atom_species_mroc>[a-zA-Z]+)(?P<x_orca_atom_orbital_mroc>[-+0-9a-zA-Z]+)\s*:\s*(?P<x_orca_mulliken_partial_orbital_charge_mroc>[-+0-9.eEdD]+)", repeats = True)
]
),
# Time table:
SM(name = 'timings',
startReStr = r"\s*TIMINGS\s*",
sections = ["section_scf_iteration"],
sections = ["section_single_configuration_calculation", "section_scf_iteration"],
subMatchers = [
SM(r"\s*Total SCF time:\s+(?P<x_orca_total_days_time>[0-9]+) days (?P<x_orca_total_hours_time>[0-9]+) hours (?P<x_orca_total_mins_time>[0-9]+) min (?P<x_orca_total_secs_time>[0-9]+) sec"),
SM(r"\s*Total time\s*\.\.\.\.\s*(?P<x_orca_final_time>[0-9.]+) sec"),
......
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