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A lot of fixes

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Mickaël Véril 2019-12-05 16:28:02 +01:00
parent 4448d8d9db
commit 67d5f96b96
2 changed files with 15 additions and 9 deletions
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2
docs/example-tbe.tex
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@ -95,7 +95,7 @@
&$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\ &$^3A_1 (\Ryd;n \rightarrow 3p)$ & &97.2 &8.10 & & &8.15 \\
&$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\ &$^3B_1 (\Ryd;n \rightarrow 3d)$ & &97.9 &8.42 & & &8.42 \\
&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\ &$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &87.8 &2.80 & & &2.80 \\
Formamide &$^1A'' \mathrm{V};(n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\ Formamide &$^1A'' (\mathrm{V};n \rightarrow \pis)$ &0.000 &90.8 &5.65$^a$ &{\exCI}/AVDZ& AVQZ &5.63 \\
&$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\ &$^1A' (\Ryd;n \rightarrow 3s)$ &0.001 &88.6 &6.77$^a$ & & &6.81 \\
&$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\ &$^1A' (\mathrm{V};\pi \rightarrow \pis)$ &0.251 &89.3 &7.63 &{\exCI}/AVTZ & AVQZ &7.64 \\
&$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\ &$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\

22
tools/lib/data.py
View File

@ -123,19 +123,25 @@ class dataFileBase(object):
elif format==Format.TBE: elif format==Format.TBE:
subtablesindex=list() subtablesindex=list()
firstindex=2 firstindex=2
for i in range(2,np.size(table,0)): for i in range(3,np.size(table,0)):
if str(table[i,0])!="": if str(table[i,0])!="":
subtablesindex.append((firstindex,i-1)) subtablesindex.append((firstindex,i-1))
firstindex=i firstindex=i
for first, last in subtablesindex: for first, last in subtablesindex:
datacls=dict()
mymolecule=str(table[first,0]) mymolecule=str(table[first,0])
mymethod="TBE" mymethod=method("TBE",None)
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState) finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
for row in table[first,last+1]: for index,row in enumerate(table[first:last+1,]):
OscilatorForces=float(str(cell.contents)[2]) def toFloat(x):
T1 = float(str(list(cell.contents)[3])) try:
val = float(str(list(cell.contents)[4])) return float(x)
corr = float(str(list(cell.contents[7]))) except ValueError:
return None
oscilatorForces=toFloat(str(row[2]))
T1 = toFloat(str(row[3]))
val = toFloat(str(row[4]))
corr = toFloat(str(row[7]))
finst=finsts[index] finst=finsts[index]
dt=finst[1] dt=finst[1]
if dt in datacls: if dt in datacls:
@ -146,7 +152,7 @@ class dataFileBase(object):
data.molecule=mymolecule data.molecule=mymolecule
data.method=mymethod data.method=mymethod
datacls[dt]=data datacls[dt]=data
data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr)) data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr,oscilatorForces=oscilatorForces))
for value in datacls.values(): for value in datacls.values():
datalist.append(value) datalist.append(value)
return datalist return datalist