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Fix correction

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Mickaël Véril 2019-11-25 11:47:24 +01:00
parent b2120ac79e
commit 2c63a4dfdc
1 changed files with 5 additions and 6 deletions
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11
tools/lib/data.py
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@ -1,5 +1,5 @@
from collections import OrderedDict from collections import OrderedDict
from enum import IntEnum,auto,unique from enum import IntEnum,auto,unique,IntFlag
from .Orientation import Orientation from .Orientation import Orientation
import re import re
import numpy as np import numpy as np
@ -146,10 +146,10 @@ class dataFileBase(object):
f.write("# {:9s}: {}\n".format(key,value)) f.write("# {:9s}: {}\n".format(key,value))
f.write(""" f.write("""
# Initial state Final state Energies (eV) # Initial state Final state Energies (eV)
####################### ####################### ############### ####################### ####################### #################
# Number Spin Symm Number Spin Symm E_{} Correction\n""".format(self.GetFileType().name.lower())) # Number Spin Symm Number Spin Symm E_{:5s} Corr\n""".format(self.GetFileType().name.lower()))
for ex in self.excitations: for ex in self.excitations:
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 "_") 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 "_")
f.write(mystr) f.write(mystr)
class method: class method:
def __init__(self,name, *args): def __init__(self,name, *args):
@ -241,5 +241,4 @@ class excitationValue(excitationBase):
def __init__(self,initial, final, value,*args): def __init__(self,initial, final, value,*args):
super(excitationValue,self).__init__(initial, final) super(excitationValue,self).__init__(initial, final)
self.value = value self.value = value
if len(args)>0: self.Correction=args[0] if len(args)>0 else None
self.Correction=args[0]