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nomad-lab
parser-orca
Commits
84bd4594
Commit
84bd4594
authored
Oct 07, 2016
by
Sebastian Alarcon Villaseca
Browse files
correcting typos
parent
ccef261b
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
84bd4594
...
...
@@ -169,7 +169,7 @@ def buildSinglePointMatcher():
SM
(
r
"\s+# of contracted basis functions\s+\.\.\.\s+(?P<x_orca_nb_of_contracted_basis_functions>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Highest angular momentum\s+\.\.\.\s+(?P<x_orca_highest_angular_moment>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Maximum contraction depth\s+\.\.\.\s+(?P<x_orca_maximum_contraction_depth>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+# of primitive gaussian shells\s+\.\.\.\s+(?P<x_orca_primitive_gaussian_shells>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+# of primitive gaussian shells\s+\.\.\.\s+(?P<x_orca_
nb_
primitive_gaussian_shells>[-+0-9.eEdD]+)"
),
]
),
# Gaussian auxiliary basis set:
...
...
@@ -182,7 +182,7 @@ def buildSinglePointMatcher():
SM
(
r
"\s+# of contracted aux-basis functions\s+\.\.\.\s+(?P<x_orca_nb_of_contracted_basis_functions_aux>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Highest angular momentum\s+\.\.\.\s+(?P<x_orca_highest_angular_moment_aux>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Maximum contraction depth\s+\.\.\.\s+(?P<x_orca_maximum_contraction_depth_aux>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+# of primitive gaussian shells\s+\.\.\.\s+(?P<x_orca_primitive_gaussian_shells_aux>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+# of primitive gaussian shells\s+\.\.\.\s+(?P<x_orca_
nb_
primitive_gaussian_shells_aux>[-+0-9.eEdD]+)"
),
]
)
]
...
...
@@ -304,7 +304,7 @@ def buildSinglePointMatcher():
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>)"
,
repeats
=
True
),
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
)
...
...
@@ -495,7 +495,6 @@ def buildSinglePointMatcher():
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_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_half_s_and_s_energy__hartree>[-+0-9.eEdD]+)"
,
repeats
=
True
),
# Final Coupled Cluster Energies:
...
...
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