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nomad-lab
parser-orca
Commits
321a8151
Commit
321a8151
authored
Sep 29, 2016
by
Sebastian Alarcon Villaseca
Browse files
Typo corrections done
parent
6b8d303c
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
321a8151
...
...
@@ -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<
o
x_rca_total_nb_batches_final>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Total number of batches\s*\.\.\.\s+(?P<x_
o
rca_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]+)"
),
...
...
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