Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
P
parser-elk
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
1
Issues
1
List
Boards
Labels
Service Desk
Milestones
Merge Requests
0
Merge Requests
0
CI / CD
CI / CD
Pipelines
Jobs
Schedules
Operations
Operations
Incidents
Environments
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
CI / CD
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Jobs
Commits
Issue Boards
Open sidebar
nomad-lab
parser-elk
Commits
4820d09d
Commit
4820d09d
authored
Oct 10, 2016
by
Pardini, Lorenzo (lopa)
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Fixed bug with eigenvalues
parent
2c1d08a6
Pipeline
#7741
passed with stage
in 4 minutes and 10 seconds
Changes
1
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
16 additions
and
10 deletions
+16
-10
parser/parser-elk/parser_elk.py
parser/parser-elk/parser_elk.py
+16
-10
No files found.
parser/parser-elk/parser_elk.py
View file @
4820d09d
...
...
@@ -85,8 +85,10 @@ class ElkContext(object):
eigvalGIndex
=
backend
.
openSection
(
"section_eigenvalues"
)
with
open
(
eigvalFile
)
as
g
:
eigvalKpoint
=
[]
eigvalVal
=
[[],[]]
eigvalOcc
=
[[],[]]
eigvalVal
=
[]
eigvalOcc
=
[]
# eigvalVal=[[],[]]
# eigvalOcc=[[],[]]
fromH
=
unit_conversion
.
convert_unit_function
(
"hartree"
,
"J"
)
while
1
:
s
=
g
.
readline
()
...
...
@@ -97,10 +99,12 @@ class ElkContext(object):
if
len
(
s
)
<
20
:
continue
elif
len
(
s
)
>
50
:
eigvalVal
[
0
].
append
([])
eigvalVal
[
1
].
append
([])
eigvalOcc
[
0
].
append
([])
eigvalOcc
[
1
].
append
([])
eigvalVal
.
append
([])
eigvalOcc
.
append
([])
# eigvalVal[0].append([])
# eigvalVal[1].append([])
# eigvalOcc[0].append([])
# eigvalOcc[1].append([])
eigvalKpoint
.
append
(
list
(
map
(
float
,
s
.
split
()[
1
:
4
])))
# print ("eigvalKpoint= ", eigvalKpoint)
else
:
...
...
@@ -109,10 +113,12 @@ class ElkContext(object):
continue
else
:
n
,
e
,
occ
=
s
.
split
()
eigvalVal
[
0
][
-
1
].
append
(
int
(
n
))
eigvalVal
[
1
][
-
1
].
append
(
fromH
(
float
(
e
)))
eigvalOcc
[
0
][
-
1
].
append
(
int
(
n
))
eigvalOcc
[
1
][
-
1
].
append
(
float
(
occ
))
eigvalVal
[
-
1
].
append
(
fromH
(
float
(
e
)))
eigvalOcc
[
-
1
].
append
(
float
(
occ
))
# eigvalVal[0][-1].append(int(n))
# eigvalVal[1][-1].append(fromH(float(e)))
# eigvalOcc[0][-1].append(int(n))
# eigvalOcc[1][-1].append(float(occ))
# print ("eigvalOcc= ", eigvalOcc)
backend
.
addArrayValues
(
"eigenvalues_kpoints"
,
np
.
asarray
(
eigvalKpoint
))
backend
.
addArrayValues
(
"eigenvalues_values"
,
np
.
asarray
(
eigvalVal
))
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a 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