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Add oscilator forces in python

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This commit is contained in:
Mickaël Véril 2019-11-25 13:47:27 +01:00
parent 1a61c2c6a7
commit 0fae0313b9
1 changed files with 6 additions and 5 deletions
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11
tools/lib/data.py
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@ -142,11 +142,11 @@ class dataFileBase(object):
if value is not None:
f.write("# {:9s}: {}\n".format(key,value))
f.write("""
# Initial state Final state Energies (eV)
####################### ####################### #################
# Number Spin Symm Number Spin Symm E_{:5s} Corr\n""".format(self.GetFileType().name.lower()))
# Initial state Final state Energies (eV) Oscilator forces
####################### ####################### ################# ###################
# Number Spin Symm Number Spin Symm E_{:5s} Corr \n""".format(self.GetFileType().name.lower()))
for ex in self.excitations:
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:8s}{}\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.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_")
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:8s}{:8s}{}\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.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.OscilatorForces) if ex.OscilatorForces is not None else "_")
f.write(mystr)
class method:
def __init__(self,name, *args):
@ -238,4 +238,5 @@ class excitationValue(excitationBase):
def __init__(self,initial, final, value,*args):
super(excitationValue,self).__init__(initial, final)
self.value = value
self.corrected=args[0] if len(args)>0 else None
self.Corrcorrectedection=args[0] if len(args)>0 else None
self.OscilatorForces=args[1] if len(args)>1 else None