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Add oscilator forces in python
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parent
1a61c2c6a7
commit
0fae0313b9
@ -142,11 +142,11 @@ class dataFileBase(object):
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if value is not None:
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f.write("# {:9s}: {}\n".format(key,value))
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f.write("""
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# Initial state Final state Energies (eV)
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####################### ####################### #################
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# Initial state Final state Energies (eV) Oscilator forces
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####################### ####################### ################# ###################
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# Number Spin Symm Number Spin Symm E_{:5s} Corr \n""".format(self.GetFileType().name.lower()))
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for ex in self.excitations:
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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 "_")
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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 "_")
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f.write(mystr)
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class method:
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def __init__(self,name, *args):
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@ -238,4 +238,5 @@ class excitationValue(excitationBase):
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def __init__(self,initial, final, value,*args):
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super(excitationValue,self).__init__(initial, final)
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self.value = value
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self.corrected=args[0] if len(args)>0 else None
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self.Corrcorrectedection=args[0] if len(args)>0 else None
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self.OscilatorForces=args[1] if len(args)>1 else None
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