Scheduled maintenance on Monday 2019-06-24 between 10:00-11:00 CEST

Last version of Gaussian parser

parent a6cc5928
......@@ -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]))
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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