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nomad-lab
parser-gaussian
Commits
752a64e9
Commit
752a64e9
authored
Sep 14, 2016
by
Rosendo Valero Montero
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Last version of Gaussian parser
parent
a6cc5928
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parser/parser-gaussian/parser_gaussian.py
parser/parser-gaussian/parser_gaussian.py
+2
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parser/parser-gaussian/parser_gaussian.py
View file @
752a64e9
...
...
@@ -797,13 +797,9 @@ class GaussianParserContext(object):
def
onClose_section_method
(
self
,
backend
,
gIndex
,
section
):
# handling of xc functional
# two functions to convert hybrid_xc_coeff to the correct weight
# TODO vdW functionals and double-hybrid functionals
# Dictionary for conversion of xc functional name in aims to metadata format.
# Dictionary for conversion of xc functional name in Gaussian to metadata format.
# The individual x and c components of the functional are given as dictionaries.
# Possible keys of such a dictionary are 'name', 'weight', and 'convert'.
# If 'weight' is not given it is not written.
# With 'convert', a funtion is specified how hybrid_xc_coeff is converted to the correct weight for this xc component.
# Possible key of such a dictionary is 'name'.
xcDict
=
{
'S'
:
[{
'name'
:
'LDA_X'
}],
'XA'
:
[{
'name'
:
'X_ALPHA'
}],
...
...
@@ -1267,7 +1263,6 @@ class GaussianParserContext(object):
# functionals where hybrid_xc_coeff are written
# writeHybridCoeff = ['PBE1PBE']
if
xc
is
not
None
:
# check if only one xc keyword was found in output
if
len
([
xc
])
>
1
:
...
...
@@ -1286,8 +1281,6 @@ class GaussianParserContext(object):
gIndexTmp
=
backend
.
openSection
(
'section_XC_functionals'
)
backend
.
addValue
(
'XC_functional_name'
,
xcName
)
# write hybrid_xc_coeff for PBE1PBE into XC_functional_parameters
# if hybridCoeff is not None and 'convert' in xcItem:
# backend.addValue('XC_functional_parameters', xcItem['convert'](hybridCoeff[-1]))
else
:
backend
.
closeSection
(
'section_XC_functionals'
,
gIndexTmp
)
logger
.
error
(
"The dictionary for xc functional '%s' does not have the key 'name'. Please correct the dictionary xcDict in %s."
%
(
xc
[
-
1
],
os
.
path
.
basename
(
__file__
)))
...
...
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