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
7fd82208
Commit
7fd82208
authored
Aug 02, 2017
by
Simoes Brambila, Danilo (brambila)
Browse files
fixed the counting of eigenvalues in case of unrestricted calcs
parent
9589bcb3
Changes
1
Hide whitespace changes
Inline
Side-by-side
parser/parser-orca/orca_parser.py
View file @
7fd82208
...
...
@@ -218,14 +218,18 @@ class OrcaContext(object):
self
.
CalculationGIndex
=
gIndex
def
onClose_section_eigenvalues
(
self
,
backend
,
gIndex
,
value
):
number_of_eigenvalues
=
value
[
"x_orca_orbital_nb"
][
-
1
]
+
1
occupations
=
np
.
array
(
value
[
"x_orca_orbital_occupation_nb"
])
eigenvalues
=
np
.
array
(
value
[
"x_orca_orbital_energy"
])
number_of_eigenvalues
=
len
(
eigenvalues
)
backend
.
addValue
(
"number_of_eigenvalues"
,
number_of_eigenvalues
)
backend
.
addValue
(
"number_of_eigenvalues_kpoints"
,
1
)
occupations
=
np
.
array
(
value
[
"x_orca_orbital_occupation_nb"
])
eigenvalues
=
np
.
array
(
value
[
"x_orca_orbital_energy"
])
backend
.
addArrayValues
(
"eigenvalues_occupation"
,
occupations
.
reshape
([
1
,
1
,
number_of_eigenvalues
]))
eigenvalues
=
np
.
array
(
value
[
"x_orca_orbital_energy"
])
backend
.
addArrayValues
(
"eigenvalues_values"
,
eigenvalues
.
reshape
([
1
,
1
,
number_of_eigenvalues
]))
def
onClose_section_excited_states
(
self
,
backend
,
gIndex
,
value
):
...
...
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