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nomad-lab
parser-octopus
Commits
0b9c4147
Commit
0b9c4147
authored
Jul 13, 2016
by
Ask Hjorth Larsen
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handle XC_functional_name correctly
parent
8eca1a42
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Tags
3.10
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Changes
1
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1 changed file
parser/parser-octopus/parser_octopus.py
+4
-4
4 additions, 4 deletions
parser/parser-octopus/parser_octopus.py
with
4 additions
and
4 deletions
parser/parser-octopus/parser_octopus.py
+
4
−
4
View file @
0b9c4147
...
@@ -309,7 +309,6 @@ def parse(fname, fd):
...
@@ -309,7 +309,6 @@ def parse(fname, fd):
pew
.
addValue
(
'
electronic_structure_method
'
,
'
DFT
'
)
pew
.
addValue
(
'
electronic_structure_method
'
,
'
DFT
'
)
# XXXXXXXXXXXX read XC functional from text output instead
if
oct_theory_level
==
'
dft
'
:
if
oct_theory_level
==
'
dft
'
:
ndim
=
int
(
kwargs
.
get
(
'
dimensions
'
,
3
))
ndim
=
int
(
kwargs
.
get
(
'
dimensions
'
,
3
))
assert
ndim
in
range
(
1
,
4
),
ndim
assert
ndim
in
range
(
1
,
4
),
ndim
...
@@ -317,9 +316,10 @@ def parse(fname, fd):
...
@@ -317,9 +316,10 @@ def parse(fname, fd):
'
lda_x_2d + lda_c_2d_amgb
'
,
'
lda_x_2d + lda_c_2d_amgb
'
,
'
lda_x + lda_c_pz_mod
'
][
ndim
-
1
]
'
lda_x + lda_c_pz_mod
'
][
ndim
-
1
]
xcfunctional
=
kwargs
.
get
(
'
xcfunctional
'
,
default_xc
)
xcfunctional
=
kwargs
.
get
(
'
xcfunctional
'
,
default_xc
)
xcfunctional
=
''
.
join
(
xcfunctional
.
split
()).
upper
()
for
functional
in
xcfunctional
.
split
(
'
+
'
):
functional
=
functional
.
strip
().
upper
()
with
open_section
(
'
section_XC_functionals
'
):
with
open_section
(
'
section_XC_functionals
'
):
pew
.
addValue
(
'
XC_functional_name
'
,
xc
functional
)
pew
.
addValue
(
'
XC_functional_name
'
,
functional
)
# Convergence parameters?
# Convergence parameters?
...
...
...
...
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