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nomad-lab
parser-orca
Commits
6566b4d2
Commit
6566b4d2
authored
Nov 25, 2016
by
Alarcon Villaseca, Sebastian (sebas81)
Browse files
Add XC_functional_name to the parser
parent
7fda44f1
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
6566b4d2
...
...
@@ -39,9 +39,9 @@ class OrcaContext(object):
self
.
initialize_values
()
def
onClose_x_orca_atom_positions
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"x_orca_atom_positions_x"
]
y
=
value
[
"x_orca_atom_positions_y"
]
z
=
value
[
"x_orca_atom_positions_z"
]
x
=
value
[
"x_orca_atom_positions_x
__angstrom
"
]
y
=
value
[
"x_orca_atom_positions_y
__angstrom
"
]
z
=
value
[
"x_orca_atom_positions_z
__angstrom
"
]
pos
=
np
.
zeros
((
len
(
x
),
3
),
dtype
=
float
)
pos
[:,
0
]
=
x
pos
[:,
1
]
=
y
...
...
@@ -50,9 +50,9 @@ class OrcaContext(object):
backend
.
addValue
(
"atom_labels"
,
value
[
"x_orca_atom_labels"
])
def
onClose_x_orca_final_geometry
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"x_orca_atom_positions_x_geo_opt"
]
y
=
value
[
"x_orca_atom_positions_y_geo_opt"
]
z
=
value
[
"x_orca_atom_positions_z_geo_opt"
]
x
=
value
[
"x_orca_atom_positions_x_geo_opt
__angstrom
"
]
y
=
value
[
"x_orca_atom_positions_y_geo_opt
__angstrom
"
]
z
=
value
[
"x_orca_atom_positions_z_geo_opt
__angstrom
"
]
pos
=
np
.
zeros
((
len
(
x
),
3
),
dtype
=
float
)
pos
[:,
0
]
=
x
pos
[:,
1
]
=
y
...
...
@@ -142,7 +142,7 @@ def buildSinglePointSubMatchers():
startReStr
=
r
"CARTESIAN COORDINATES \(ANGSTROEM\)\s*"
,
sections
=
[
"section_system"
,
"x_orca_atom_positions"
],
subMatchers
=
[
SM
(
r
"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z>[-+0-9.]+)"
,
repeats
=
True
)
SM
(
r
"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x
__angstrom
>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y
__angstrom
>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z
__angstrom
>[-+0-9.]+)"
,
repeats
=
True
)
]
),
# Get basis set information:
...
...
@@ -206,7 +206,7 @@ def buildSinglePointSubMatchers():
# A - For HF methods:
SM
(
r
"\s+Ab initio Hamiltonian\s+Method\s+\.\.\.\s+(?P<x_orca_hf_method>[-+0-9a-zA-Z()]+)"
),
# B - For DFT methods:
SM
(
r
"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<
x_orca_dft_method
>[a-zA-Z()]+)"
),
SM
(
r
"\s+Density Functional\s+Method\s+\.\.\.\s+(?P<
XC_functional_name
>[a-zA-Z()]+)"
),
SM
(
r
"\s+Exchange Functional\s+Exchange\s+\.\.\.\s+(?P<x_orca_exchange_functional>[a-zA-Z0-9]+)"
),
SM
(
r
"\s+X-Alpha parameter\s+XAlpha\s+\.\.\.\s+(?P<x_orca_xalpha_param>[-+0-9.eEdD]+)"
),
SM
(
r
"\s+Becke's b parameter\s+XBeta\s+\.\.\.\s+(?P<x_orca_beckes_beta_param>[-+0-9.eEdD]+)"
),
...
...
@@ -381,7 +381,7 @@ def buildGeoOptMatcher():
startReStr
=
r
"\s*\*\*\*\s*THE OPTIMIZATION HAS CONVERGED\s*\*\*\*\s*"
,
sections
=
[
"x_orca_final_geometry"
],
subMatchers
=
[
SM
(
r
"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)"
,
repeats
=
True
)
SM
(
r
"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt
__angstrom
>[-+0-9.]+)\s+(?P<x_orca_atom_positions_y_geo_opt
__angstrom
>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt
__angstrom
>[-+0-9.]+)"
,
repeats
=
True
)
]
),
# *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
...
...
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