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parser-elk
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nomad-lab
parser-elk
Commits
34960c29
Commit
34960c29
authored
Aug 18, 2016
by
Pardini, Lorenzo (lopa)
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added eigvalOcc
parent
f28469bb
Pipeline
#6885
passed with stage
in 3 minutes and 31 seconds
Changes
1
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1
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1 changed file
with
7 additions
and
2 deletions
+7
-2
parser/parser-elk/parser_elk.py
parser/parser-elk/parser_elk.py
+7
-2
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parser/parser-elk/parser_elk.py
View file @
34960c29
...
...
@@ -68,7 +68,7 @@ class ElkContext(object):
with
open
(
eigvalFile
)
as
g
:
eigvalKpoint
=
[]
eigvalVal
=
[[],[]]
eigvalOcc
=
[]
eigvalOcc
=
[
[],[]
]
fromH
=
unit_conversion
.
convert_unit_function
(
"hartree"
,
"J"
)
while
1
:
s
=
g
.
readline
()
...
...
@@ -81,6 +81,8 @@ class ElkContext(object):
elif
len
(
s
)
>
50
:
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
:
...
...
@@ -91,9 +93,12 @@ class ElkContext(object):
n
,
e
,
occ
=
s
.
split
()
eigvalVal
[
0
][
-
1
].
append
(
int
(
n
))
eigvalVal
[
1
][
-
1
].
append
(
fromH
(
float
(
e
)))
# print ("eigvalVal= ", eigvalVal)
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
))
backend
.
addArrayValues
(
"eigenvalues_occupation"
,
np
.
asarray
(
eigvalOcc
))
def
onClose_section_system
(
self
,
backend
,
gIndex
,
section
):
backend
.
addArrayValues
(
'configuration_periodic_dimensions'
,
np
.
asarray
([
True
,
True
,
True
]))
...
...
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