68 lines
1.3 KiB
Python
Executable File
68 lines
1.3 KiB
Python
Executable File
#!/usr/bin/env python2
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import sys
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basis5 = "v5z"
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basis4 = "vqz"
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fileCC5 = "data_CC_"+basis5
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fileCC4 = "data_CC_"+basis4
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fileHF5 = "data_HF_"+basis5
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fileHF4 = "data_HF_"+basis4
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CC5 = []
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CC4 = []
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HF5 = []
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HF4 = []
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Ecor4 = []
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Ecor5 = []
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system = []
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with open(fileCC4, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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CC4.append(float(b))
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with open(fileCC5, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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CC5.append(float(b))
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with open(fileHF4, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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HF4.append(float(b))
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with open(fileHF5, "r") as fp:
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for line in fp:
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a=line.split()
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b = a[1].replace("D","E")
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system.append(a[0])
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HF5.append(float(b))
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def extrapecor(EX,EY,X,Y):
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denom = (X**3 - Y**3)
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num = (EX*X**3 - EY*Y**3)
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return num/denom
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file_output_extrap = open("data_extrap_CC_Q5","w+")
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icount = 0
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for e in CC4:
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Ecor4.append(CC4[icount] - HF4[icount])
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Ecor5.append(CC5[icount] - HF5[icount])
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ecor = extrapecor(Ecor5[icount], Ecor4[icount], 5, 4)
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print Ecor4[icount], Ecor5[icount], ecor
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file_output_extrap.write(system[icount]+' '+str(HF5[icount] + ecor ) +'\n')
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icount += 1
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