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Fix correction
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parent
b2120ac79e
commit
2c63a4dfdc
@ -1,5 +1,5 @@
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from collections import OrderedDict
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from collections import OrderedDict
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from enum import IntEnum,auto,unique
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from enum import IntEnum,auto,unique,IntFlag
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from .Orientation import Orientation
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from .Orientation import Orientation
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import re
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import re
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import numpy as np
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import numpy as np
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@ -146,10 +146,10 @@ class dataFileBase(object):
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f.write("# {:9s}: {}\n".format(key,value))
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f.write("# {:9s}: {}\n".format(key,value))
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f.write("""
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f.write("""
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# Initial state Final state Energies (eV)
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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####################### ####################### #################
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# Number Spin Symm Number Spin Symm E_{} Correction\n""".format(self.GetFileType().name.lower()))
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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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for ex in self.excitations:
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mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{5s}{}\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.Correction) if ex.Correction is not None else "_")
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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.Correction) if ex.Correction is not None else "_")
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f.write(mystr)
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f.write(mystr)
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class method:
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class method:
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def __init__(self,name, *args):
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def __init__(self,name, *args):
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@ -241,5 +241,4 @@ class excitationValue(excitationBase):
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def __init__(self,initial, final, value,*args):
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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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super(excitationValue,self).__init__(initial, final)
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self.value = value
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self.value = value
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if len(args)>0:
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self.Correction=args[0] if len(args)>0 else None
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self.Correction=args[0]
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