Commit 289de8a5 authored by Alarcon Villaseca, Sebastian (sebas81)'s avatar Alarcon Villaseca, Sebastian (sebas81)
Browse files

add parser for mp2, ccsd, ccsd(t) methods

parent ce24d224
......@@ -248,7 +248,7 @@ def buildSinglePointMatcher():
startReStr = r"\s*ORBITAL ENERGIES\s*",
sections = ["x_orca_orbital_energies"],
subMatchers = [
SM(r"\s*(?P<orca_x_orbital_nb>[0-9]+)\s+(?P<orca_x_orbital_occupation_nb>[-+0-9]+)\s+(?P<orca_x_orbital_energy__hartree>)", repeats = True)
SM(r"\s*(?P<orca_x_orbital_nb>[0-9]+)\s+(?P<orca_x_orbital_occupation_nb>[-+0-9]+)\s+(?P<orca_x_orbital_energy__hartree>[-+0-9.eEdD]+)", repeats = True)
]
),
# Mulliken population analysis:
......@@ -264,7 +264,7 @@ def buildSinglePointMatcher():
),
# Time table:
SM(name = 'timings',
startReStr = r"TIMINGS",
startReStr = r"\s*TIMINGS\s*",
sections = ["x_orca_timings"],
subMatchers = [
SM(r"\s*Total SCF time:\s+(?P<orca_x_total_days_time>[0-9]+) days (?P<orca_x_total_hours_time>[0-9]+) hours (?P<orca_x_total_mins_time>[0-9]+) min (?P<orca_x_total_secs_time>[0-9]+) sec"),
......@@ -288,6 +288,76 @@ def buildSinglePointMatcher():
SM(r"\s*Grid generation\s*\.\.\.\.\s*(?P<orca_x_grid_generation>[0-9.]+) sec")
]
),
# MP2 Calculation (post-proc):
SM(name = 'mp2',
startReStr = r"\s*ORCA MP2 CALCULATION\s*",
sections = ["x_orca_mp2"],
subMatchers = [
SM(r"\s*Dimension of the basis\s*\.\.\.\s*(?P<orca_x_mp2_basis_dimension>[0-9.]+)"),
SM(r"\s*Overall scaling of the MP2 energy\s*\.\.\.\s*(?P<orca_x_scaling_mp2_energy__hartree>[-+0-9.eEdD]+) Eh"),
SM(r"\s*Dimension of the aux-basis\s*\.\.\.\s*(?P<orca_x_mp2_aux-basis_dimension>[0-9.]+)"),
SM(r"\s*RI-MP2 CORRELATION ENERGY:\s*(?P<orca_x_mp2_corr_energy__hartree>[-+0-9.eEdD]+) Eh"),
SM(r"\s*MP2 TOTAL ENERGY:\s*(?P<orca_x_mp2_total_energy__hartree>[-+0-9.eEdD]+) Eh")
]
),
# Driven CI (post-proc):
SM(name = 'CI',
startReStr = r"\s*ORCA-MATRIX DRIVEN CI\s*",
sections = ["x_orca_driven_CI"],
subMatchers = [
SM(r"\s*Correlation treatment\s*\.\.\.\s*(?P<orca_x_wave_function_correlation_treatment>[a-zA-Z0-9.]+)"),
SM(r"\s*Single excitations\s*\.\.\.\s*(?P<orca_x_single_excitations_on_off>[a-zA-Z]+)"),
SM(r"\s*Orbital optimization\s*\.\.\.\s*(?P<orca_x_orbital_opt_on_off>[a-zA-Z]+)"),
SM(r"\s*Calculation of Z vector\s*\.\.\.\s*(?P<orca_x_z_vector_calc_on_off>[a-zA-Z]+)"),
SM(r"\s*Calculation of Brueckner orbitals\s*\.\.\.\s*(?P<orca_x_Brueckner_orbitals_calc_on_off>[a-zA-Z]+)"),
SM(r"\s*Perturbative triple excitations\s*\.\.\.\s*(?P<orca_x_perturbative_triple_excitations_on_off>[a-zA-Z]+)"),
SM(r"\s*Calculation of F12 correction\s*\.\.\.\s*(?P<orca_x_f12_correction_on_off>[a-zA-Z]+)"),
SM(r"\s*Frozen core treatment\s*\.\.\.\s*(?P<orca_x_frozen_core_treatment>[0-9.a-zA-Z( )]+)"),
SM(r"\s*Reference Wavefunction\s*\.\.\.\s*(?P<orca_x_reference_wave_function>[0-9.a-zA-Z]+)"),
SM(r"\s*Number of AO's\s*\.\.\.\s*(?P<orca_x_nb_of_atomic_orbitals>[0-9]+)"),
SM(r"\s*Number of electrons\s*\.\.\.\s*(?P<orca_x_nb_of_electrons>[0-9]+)"),
SM(r"\s*Number of correlated electrons\s*\.\.\.\s*(?P<orca_x_nb_of_correlated_electrons>[0-9]+)"),
SM(r"\s*Integral transformation\s*\.\.\.\s*(?P<orca_x_integral_transformation>[a-zA-Z( )]+)"),
SM(r"\s*K\(C\) Formation\s*\.\.\.\s*(?P<orca_x_K_C_formation>[+-a-zA-Z( )]+)"),
SM(r"\s*Convergence tolerance \(max\. residuum\)\s*\.\.\.\s*(?P<orca_x_convergence_tol_max_residuum>[-+0-9.eEdD]+)"),
SM(r"\s*Level shift for amplitude update\s*\.\.\.\s*(?P<orca_x_level_shift_amplitude_update>[-+0-9.eEdD]+)"),
# Partial Coulomb Transformation:
SM(r"\s*Transformation type\s*\.\.\.\s*(?P<orca_x_coulomb_transformation_type>[a-zA-Z ()]+)"),
SM(r"\s*Dimension of the basis\s*\.\.\.\s*(?P<orca_x_coulomb_transformation_dimension_basis>[0-9]+)"),
SM(r"\s*Number of internal alpha-MOs\s*\.\.\.\s*(?P<orca_x_nb_internal_alpha_mol_orbitals>[-+0-9( )]+)"),
SM(r"\s*Number of internal beta-MOs\s*\.\.\.\s*(?P<orca_x_nb_internal_beta_mol_orbitals>[-+0-9( )]+)"),
SM(r"\s*Pair cutoff\s*\.\.\.\s*(?P<orca_x_pair_cutoff__hartree>[-+0-9.eEdD]+) Eh"),
SM(r"\s*AO-integral source\s*\.\.\.\s*(?P<orca_x_atomic_orbital_integral_source>[a-zA-Z]+)"),
SM(r"\s*Integral package used\s*\.\.\.\s*(?P<orca_x_integral_package_used>[a-zA-Z]+)"),
SM(r"\s*Number of Alpha-MO pairs included\s*\.\.\.\s*(?P<orca_x_nb_alpha_pairs_included>[0-9]+)"),
SM(r"\s*Number of Beta-MO pairs included\s*\.\.\.\s*(?P<orca_x_nb_beta_pairs_included>[0-9]+)"),
# Spin-unrestricted guess:
SM(r"\s*EMP2\(aa\)=\s*(?P<orca_x_mp2_energy_spin_aa__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*EMP2\(bb\)=\s*(?P<orca_x_mp2_energy_spin_bb__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*EMP2\(ab\)=\s*(?P<orca_x_mp2_energy_spin_ab__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(0\)\s*\.\.\.\s*(?P<orca_x_mp2_initial_guess__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(MP2\)\s*\.\.\.\s*(?P<orca_x_mp2_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Initial E\(tot\)\s*\.\.\.\s*(?P<orca_x_mp2_total_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*<T\|T>\s*\.\.\.\s*(?P<orca_x_<T_T>_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Number of pairs included\s*\.\.\.\s*(?P<orca_x_total_nb_pairs_included>[0-9]+)"),
SM(r"\s*Number of pairs included\s*\.\.\.\s*(?P<orca_x_total_nb_pairs_included>[0-9]+)"),
# iterations (e.g.:UHF COUPLED CLUSTER ITERATIONS):
SM(r"\s*(?P<orca_x_ci_iteration_nb>[0-9]+)\s+(?P<orca_x_ci_total_energy__hartree>[-+0-9.eEdD]+)\s+(?P<orca_x_ci_correl_energy__hartree>[-+0-9.eEdD]+)\s+(?P<orca_x_ci_deltaE_energy__hartree>[-+0-9.eEdD]+)\s+(?P<orca_x_ci_residual_energy__hartree>[-+0-9.eEdD]+)\s+(?P<orca_x_ci_iteration_time>[-+0-9.eEdD]+)\s+(?P<orca_x_ci_0.5<S_and_S>_energy__hartree>[-+0-9.eEdD]+)", repeats = True),
# Final Coupled Cluster Energies:
SM(r"\s*E\(CORR\)\s*\.\.\.\s*(?P<orca_x_ccsd_correlation_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(TOT\)\s*\.\.\.\s*(?P<orca_x_ccsd_total_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Singles norm <S\|S>\*\*1/2\s*\.\.\.\s*(?P<orca_x_single_norm_half_ss__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*T1 diagnostic\s*\.\.\.\s*(?P<orca_x_t1_diagnostic__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Triples Correction (T)\s*\.\.\.\s*(?P<orca_x_ccsdt_total_triples_correction__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*alpha-alpha-alpha\s*\.\.\.\s*(?P<orca_x_ccsdt_aaa_triples_contribution__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*alpha-alpha-beta\s*\.\.\.\s*(?P<orca_x_ccsdt_aab_triples_contribution__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*alpha-beta -beta\s*\.\.\.\s*(?P<orca_x_ccsdt_aba_triples_contribution__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*beta -beta -beta\s*\.\.\.\s*(?P<orca_x_ccsdt_bbb_triples_contribution__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*Final correlation energy\s*\.\.\.\s*(?P<orca_x_ccsdt_final_corr_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(CCSD\)\s*\.\.\.\s*(?P<orca_x_ccsd_final_energy__hartree>[-+0-9.eEdD]+)"),
SM(r"\s*E\(CCSD\(T\)\)\s*\.\.\.\s*(?P<orca_x_ccsd_t_final_energy__hartree>[-+0-9.eEdD]+)")
]
)
# Here new stuff:
# SM(name = '',
# startReStr = r"",
......@@ -297,7 +367,7 @@ def buildSinglePointMatcher():
# SM(),
# SM()
# ]
# )
# ),
]
)
#
......
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