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Add isUnsafe parameter

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This commit is contained in:
Mickaël Véril 2019-12-14 12:25:56 +01:00
parent 2aa6088405
commit 7b3addff40
1 changed files with 5 additions and 4 deletions
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9
tools/lib/data.py
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@ -189,11 +189,11 @@ class dataFileBase(object):
if value is not None:
f.write("# {:9s}: {}\n".format(key,value))
f.write("""
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
####################### ####################### ######################################## ############# ####### ###################
# Number Spin Symm Number Spin Symm type E_{:5s} %T1 f \n""".format(self.GetFileType().name.lower()))
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_{:5s} %T1 f is unsafe\n""".format(self.GetFileType().name.lower()))
for ex in self.excitations:
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:10s}{:15s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_")
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:10s}{:15s}{10s}{10s}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_", str(ex.isUnsafe).lower())
f.write(mystr)
class method:
def __init__(self,name, *args):
@ -283,6 +283,7 @@ class excitationBase:
self.final = final
self.type = kwargs["type"] if "type" in kwargs else None
self.T1 = kwargs["T1"] if "T1" in kwargs else None
self.isUnsafe = kwargs["unsafe"] if "unsafe" in kwargs else False
class excitationValue(excitationBase):
def __init__(self,initial, final, value,**kwarg):