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A lot of fixes
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parent
4448d8d9db
commit
67d5f96b96
@ -95,7 +95,7 @@
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&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
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&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
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&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
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Formamide &$^1A'' \mathrm{V};(n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
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Formamide &$^1A'' (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
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&$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
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&$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
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&$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
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@ -123,19 +123,25 @@ class dataFileBase(object):
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elif format==Format.TBE:
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subtablesindex=list()
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firstindex=2
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for i in range(2,np.size(table,0)):
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for i in range(3,np.size(table,0)):
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if str(table[i,0])!="":
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subtablesindex.append((firstindex,i-1))
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firstindex=i
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for first, last in subtablesindex:
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datacls=dict()
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mymolecule=str(table[first,0])
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mymethod="TBE"
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mymethod=method("TBE",None)
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finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
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for row in table[first,last+1]:
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OscilatorForces=float(str(cell.contents)[2])
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T1 = float(str(list(cell.contents)[3]))
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val = float(str(list(cell.contents)[4]))
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corr = float(str(list(cell.contents[7])))
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for index,row in enumerate(table[first:last+1,]):
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def toFloat(x):
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try:
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return float(x)
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except ValueError:
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return None
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oscilatorForces=toFloat(str(row[2]))
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T1 = toFloat(str(row[3]))
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val = toFloat(str(row[4]))
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corr = toFloat(str(row[7]))
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finst=finsts[index]
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dt=finst[1]
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if dt in datacls:
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@ -146,7 +152,7 @@ class dataFileBase(object):
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data.molecule=mymolecule
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data.method=mymethod
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datacls[dt]=data
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr))
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr,oscilatorForces=oscilatorForces))
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for value in datacls.values():
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datalist.append(value)
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return datalist
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