Skip to content
GitLab
Projects
Groups
Snippets
/
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
nomad-lab
parser-orca
Commits
d8fa247b
Commit
d8fa247b
authored
Sep 22, 2016
by
Alarcon Villaseca, Sebastian (sebas81)
Browse files
Add more metadata for X, C, XC energies and final geometry optimization
parent
32b8280e
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
d8fa247b
...
...
@@ -48,6 +48,17 @@ class OrcaContext(object):
backend
.
addArrayValue
(
"atom_positions"
,
pos
)
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"
]
pos
=
np
.
zeros
((
len
(
x
),
3
),
dtype
=
float
)
pos
[:,
0
]
=
x
pos
[:,
1
]
=
y
pos
[:,
2
]
=
z
backend
.
addArrayValue
(
"geometry_optimization_converged"
,
pos
)
backend
.
addValue
(
"atom_labels"
,
value
[
"x_orca_atom_labels_geo_opt"
])
def
onClose_x_orca_XC_functional
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"orca_x_dft_method"
]
backend
.
addValue
(
"XC_functional_name"
,
x
)
...
...
@@ -56,6 +67,18 @@ class OrcaContext(object):
x
=
value
[
"orca_x_total_energy"
]
backend
.
addValue
(
"energy_total"
,
x
)
def
onClose_x_exchange_energy
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"orca_x_exchange_energy"
]
backend
.
addValue
(
"energy_X"
,
x
)
def
onClose_x_correlation_energy
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"orca_x_correlation_energy"
]
backend
.
addValue
(
"energy_C"
,
x
)
def
onClose_x_xc_energy
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"orca_x_exchange_correlation_energy"
]
backend
.
addValue
(
"energy_XC"
,
x
)
def
onClose_x_orca_orbital_energies
(
self
,
backend
,
gIndex
,
value
):
x
=
value
[
"orca_x_orbital_nb"
]
y
=
value
[
"orca_x_orbital_occupation_nb"
]
...
...
@@ -348,8 +371,8 @@ def buildSinglePointMatcher():
SM
(
"Energy Change\s*(?P<x_orca_energy_change_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_energy_change_tol_value__hartree>[-+0-9.eEdD]+) Eh"
),
SM
(
"Max\. Gradient\s*(?P<x_orca_max_gradient_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_gradient_tol_value__hartree_bohr_1>[-+0-9.eEdD]+) Eh/bohr"
),
SM
(
"RMS Gradient\s*(?P<x_orca_rms_gradient_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_gradient_tol_value__hartree_bohr_1>[-+0-9.eEdD]+) Eh/bohr"
),
SM
(
"Max\. Displacement\s*(?P<x_orca_max_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_displacement_tol__bohr>[-+0-9.eEdD]+) bohr"
),
SM
(
"RMS Displacement\s*(?P<x_orca_rms_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_displacement_tol__bohr>[-+0-9.eEdD]+) bohr"
),
SM
(
"Max\. Displacement\s*(?P<x_orca_max_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_max_displacement_tol_
value_
_bohr>[-+0-9.eEdD]+) bohr"
),
SM
(
"RMS Displacement\s*(?P<x_orca_rms_displacement_tol>[a-zA-Z]+)\s+\.\.\.\.\s+(?P<x_orca_rms_displacement_tol_
value_
_bohr>[-+0-9.eEdD]+) bohr"
),
# Final geometry:
# CARTESIAN COORDINATES (ANGSTROEM)
SM
(
name
=
'final geometry'
,
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment