mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-24 13:23:40 +01:00
Fix missing
This commit is contained in:
parent
abed4bfeaa
commit
4448d8d9db
@ -24,7 +24,7 @@
|
||||
\newcommand{\DAVPZ}{d-\emph{aug}-cc-pV5Z}
|
||||
\newcommand{\PopleDZ}{6-31+G(d)}
|
||||
|
||||
\begin{table}{llcccccc}
|
||||
\begin{tabular}{llcccccc}
|
||||
& & & & TBE(FC)& \multicolumn{3}{c}{Corrected TBE} \\
|
||||
& State & $f$ & \%$T_1$ & AVTZ & Method & Corr. & Value \\
|
||||
Acetaldehyde &$^1A''(\mathrm{V};n \rightarrow \pis)$ & 0.000 &91.3& 4.31 & {\exCI}/AVTZ & AVQZ &4.31 \\
|
||||
@ -99,7 +99,7 @@
|
||||
&$^1A' (\Ryd;n \rightarrow 3s)$ &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 \\
|
||||
&$^1A' (\Ryd;n \rightarrow 3p)$ &0.111 &89.6 &7.38$^b$ &{\CCSDT}/AVTZ& AVQZ &7.41 \\
|
||||
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\%X-EX
|
||||
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &97.7 &5.38$^c$ &{\exCI}/AVDZ& AVQZ &5.37 \\
|
||||
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.2 &5.81$^c$ & & &5.81 \\
|
||||
Hydrogen chloride & $^1\Pi (\mathrm{CT})$ &0.056 &94.3 &7.84 & {\exCI}/AVQZ &dAV5Z &7.86 \\
|
||||
Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ & &94.6 &6.18 & {\exCI}/AVQZ &dAV5Z &6.10 \\
|
||||
@ -120,7 +120,7 @@
|
||||
&$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$ &0.000 &2.5 &4.72 & {\exCI}/AVTZ & AVQZ & 4.69 \\
|
||||
&$^1A' (\Ryd;n \rightarrow 3s/3p)$ &0.006 &90.8 &6.40$^a$ &{\exCI}/AVDZ & AVQZ &6.42 \\
|
||||
&$^3A'' (\mathrm{V};n \rightarrow \pis)$ & &98.4 &1.16 & & &1.16 \\
|
||||
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 <EFBFBD>\\
|
||||
&$^3A' (\mathrm{V};\pi \rightarrow \pis)$ & &98.9 &5.60 & & &5.61 \\
|
||||
&$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$ & &92.7&1.67$^a$ &{\exCI}/AVDZ & AVQZ &1.66 \\
|
||||
Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ & 0.347 &88.7&7.13$^a$ & {\exCI}/AVDZ & AVQZ &7.12 \\
|
||||
& $^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ & &98.3 &5.52 & {\exCI}/AVTZ & AVQZ &5.52 \\
|
||||
@ -137,4 +137,4 @@
|
||||
& $^3B_1 (\Ryd; n \rightarrow 3s)$ & &98.1 &7.25 & & &7.33 \\
|
||||
& $^3A_2 (\Ryd; n \rightarrow 3p)$ & &98.0 &9.24 & & &9.30 \\
|
||||
& $^3A_1 (\Ryd; n \rightarrow 3s)$ & &98.2 &9.54 & & &9.59 \\
|
||||
\end{tabular}
|
||||
\end{tabular}
|
||||
@ -78,7 +78,7 @@ class DOI {
|
||||
}
|
||||
|
||||
class excitationBase {
|
||||
constructor(initial, final, type, T1=null) {
|
||||
constructor(initial, final, type=null, T1=null) {
|
||||
this.initial = initial;
|
||||
this.final = final
|
||||
if (type !== null) {
|
||||
|
||||
@ -5,15 +5,15 @@ from enum import IntEnum,auto,unique
|
||||
import numpy as np
|
||||
from pathlib import Path
|
||||
from lib import LaTeX
|
||||
from lib.Orientation import Orientation
|
||||
from lib.Format import Format
|
||||
from TexSoup import TexSoup
|
||||
from lib.data import dataFileBase,dataType
|
||||
import argparse
|
||||
DEBUG=False
|
||||
DEBUG=True
|
||||
parser = argparse.ArgumentParser()
|
||||
parser.add_argument('--file', type=argparse.FileType('r'))
|
||||
parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)])
|
||||
parser.add_argument('--MoleculeOrentation',type=str, choices=[t.name for t in list(Orientation)],default=Orientation.LINE.name)
|
||||
parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name)
|
||||
args = parser.parse_args()
|
||||
print(args)
|
||||
lines=args.file.readlines()
|
||||
@ -26,6 +26,6 @@ if DEBUG:
|
||||
datapath=datapath/"test"
|
||||
if not datapath.exists():
|
||||
datapath.mkdir()
|
||||
datalst=dataFileBase.readFromTable(dat,orientation=Orientation[args.MoleculeOrentation],default=dataType[args.defaultType])
|
||||
datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType])
|
||||
for data in datalst:
|
||||
data.toFile(datapath)
|
||||
@ -1,5 +1,6 @@
|
||||
from enum import IntEnum,auto,unique
|
||||
@unique
|
||||
class Orientation(IntEnum):
|
||||
class Format(IntEnum):
|
||||
LINE=auto()
|
||||
COLUMN=auto()
|
||||
TBE=auto()
|
||||
@ -1,6 +1,6 @@
|
||||
from collections import OrderedDict
|
||||
from enum import IntEnum,auto,unique,IntFlag
|
||||
from .Orientation import Orientation
|
||||
from .Format import Format
|
||||
import re
|
||||
import numpy as np
|
||||
|
||||
@ -53,18 +53,18 @@ class dataFileBase(object):
|
||||
for index,item in enumerate(tmplst):
|
||||
unformfirststate=(str(firstState.multiplicity),firstState.symetry)
|
||||
count=([unformfirststate]+tmplst[:index+1]).count(item)
|
||||
lst.append((state(count,int(item[0]),item[1]),item[2]))
|
||||
lst.append((state(count,int(item[0]),item[1]),item[2],item[3]))
|
||||
return lst
|
||||
|
||||
@staticmethod
|
||||
def readFromTable(table,orientation=Orientation.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1")):
|
||||
def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1")):
|
||||
datalist=list()
|
||||
switcher={
|
||||
dataType.ABS:AbsDataFile,
|
||||
dataType.FLUO:FluoDataFile,
|
||||
dataType.ZPE:ZPEDataFile
|
||||
}
|
||||
if orientation==Orientation.LINE:
|
||||
if format==Format.LINE:
|
||||
for col in range(1,np.size(table,1)):
|
||||
col=table[:,col]
|
||||
mymolecule=str(col[0])
|
||||
@ -84,11 +84,11 @@ class dataFileBase(object):
|
||||
data=cl()
|
||||
data.molecule=mymolecule
|
||||
data.method=mymethod
|
||||
data.excitations.append(excitationValue(firstState,finst[0],val))
|
||||
data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2]))
|
||||
for value in datacls.values():
|
||||
datalist.append(value)
|
||||
return datalist
|
||||
else:
|
||||
elif format==Format.COLUMN:
|
||||
subtablesindex=list()
|
||||
firstindex=2
|
||||
for i in range(3,np.size(table,0)):
|
||||
@ -96,11 +96,6 @@ class dataFileBase(object):
|
||||
subtablesindex.append((firstindex,i-1))
|
||||
firstindex=i
|
||||
for first, last in subtablesindex:
|
||||
for col in range(2,np.size(table,1)):
|
||||
col=table[:,col]
|
||||
mymolecule=str(table[first,0])
|
||||
mymethod=method(str(col[1]),str(col[0]))
|
||||
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
|
||||
for col in range(2,np.size(table,1)):
|
||||
datacls=dict()
|
||||
col=table[:,col]
|
||||
@ -121,10 +116,41 @@ class dataFileBase(object):
|
||||
data.molecule=mymolecule
|
||||
data.method=mymethod
|
||||
datacls[dt]=data
|
||||
data.excitations.append(excitationValue(firstState,finst[0],val))
|
||||
data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2]))
|
||||
for value in datacls.values():
|
||||
datalist.append(value)
|
||||
return datalist
|
||||
elif format==Format.TBE:
|
||||
subtablesindex=list()
|
||||
firstindex=2
|
||||
for i in range(2,np.size(table,0)):
|
||||
if str(table[i,0])!="":
|
||||
subtablesindex.append((firstindex,i-1))
|
||||
firstindex=i
|
||||
for first, last in subtablesindex:
|
||||
mymolecule=str(table[first,0])
|
||||
mymethod="TBE"
|
||||
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
|
||||
for row in table[first,last+1]:
|
||||
OscilatorForces=float(str(cell.contents)[2])
|
||||
T1 = float(str(list(cell.contents)[3]))
|
||||
val = float(str(list(cell.contents)[4]))
|
||||
corr = float(str(list(cell.contents[7])))
|
||||
finst=finsts[index]
|
||||
dt=finst[1]
|
||||
if dt in datacls:
|
||||
data = datacls[dt]
|
||||
else:
|
||||
cl=switcher[dt]
|
||||
data=cl()
|
||||
data.molecule=mymolecule
|
||||
data.method=mymethod
|
||||
datacls[dt]=data
|
||||
data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr))
|
||||
for value in datacls.values():
|
||||
datalist.append(value)
|
||||
return datalist
|
||||
|
||||
def getMetadata(self):
|
||||
dic=OrderedDict()
|
||||
dic["Molecule"]=self.molecule
|
||||
@ -145,11 +171,11 @@ class dataFileBase(object):
|
||||
if value is not None:
|
||||
f.write("# {:9s}: {}\n".format(key,value))
|
||||
f.write("""
|
||||
# Initial state Final state Energies (eV) Oscilator forces
|
||||
####################### ####################### ################# ###################
|
||||
# Number Spin Symm Number Spin Symm E_{:5s} Corr \n""".format(self.GetFileType().name.lower()))
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||||
####################### ####################### ################ ################# ####### ###################
|
||||
# Number Spin Symm Number Spin Symm type E_{:5s} Corr %T1 f \n""".format(self.GetFileType().name.lower()))
|
||||
for ex in self.excitations:
|
||||
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 "_")
|
||||
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:16s}{:8s}{:10s}{:15s}{}\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.type) if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_")
|
||||
f.write(mystr)
|
||||
class method:
|
||||
def __init__(self,name, *args):
|
||||
@ -233,13 +259,19 @@ class ZPEDataFile(twoStateDataFileBase):
|
||||
return dataType.ZPE
|
||||
|
||||
class excitationBase:
|
||||
def __init__(self,initial, final):
|
||||
def __init__(self,initial, final, **kwargs):
|
||||
self.initial = initial
|
||||
self.final = final
|
||||
self.type = kwargs["type"] if "type" in kwargs else None
|
||||
self.T1 = kwargs["T1"] if "T1" in kwargs else None
|
||||
|
||||
class excitationValue(excitationBase):
|
||||
def __init__(self,initial, final, value,*args):
|
||||
super(excitationValue,self).__init__(initial, final)
|
||||
def __init__(self,initial, final, value,**kwarg):
|
||||
supkwarg=kwarg.copy()
|
||||
for item in ["forces","corrected"]:
|
||||
if item in supkwarg:
|
||||
supkwarg.pop(item)
|
||||
super(excitationValue,self).__init__(initial, final,**supkwarg)
|
||||
self.value = value
|
||||
self.Corrcorrectedection=args[0] if len(args)>0 else None
|
||||
self.OscilatorForces=args[1] if len(args)>1 else None
|
||||
self.corrected=kwarg["corrected"] if "corrected" in kwarg else None
|
||||
self.oscilatorForces=kwarg["forces"] if "forces" in kwarg else None
|
||||
|
||||
Loading…
Reference in New Issue
Block a user