83 lines
2.5 KiB
Python
Executable File
83 lines
2.5 KiB
Python
Executable File
#!/usr/bin/env python2
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import sys
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basis = sys.argv[1]
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filecc = "data_CC_"+basis+"_g09"
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fileHF = "data_HF_"+basis+"_g09"
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fileHF5 = "data_HF_v5z_g09"
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fileLDA = "data_LDA_"+basis
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filePBE = "data_PBE_"+basis
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cc = []
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LDA_ful = []
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LDA_val = []
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PBE_ful = []
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PBE_val = []
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HF = []
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HF5 = []
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system = []
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with open(filecc, "r") as fp:
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for line in fp:
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a=line.split()
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system.append(a[0])
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b = a[1].replace("D","E")
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cc.append(float(b))
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with open(fileHF, "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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HF.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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HF5.append(float(b))
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with open(fileLDA, "r") as fp:
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for line in fp:
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a=line.split()
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LDA_ful.append(float(a[1]))
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LDA_val.append(float(a[2]))
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with open(filePBE, "r") as fp:
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for line in fp:
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a=line.split()
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PBE_ful.append(float(a[1]))
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PBE_val.append(float(a[2]))
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file_output_cc = open("data_CC_"+basis,"w+")
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file_output_ecor = open("data_ec_"+basis,"w+")
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file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+")
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file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+")
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file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+")
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file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+")
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file_output_ecor_LDA_val = open("data_ec+LDA_val_"+basis,"w+")
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file_output_ecor_PBE_val = open("data_ec+PBE_val_"+basis,"w+")
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file_output_ecor_LDA_val_HF_5z = open("data_HF_5z+ec+LDA_val_"+basis,"w+")
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file_output_ecor_PBE_val_HF_5z = open("data_HF_5z+ec+PBE_val_"+basis,"w+")
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file_output_ecor_HF_5z = open("data_HF_5z+ec_"+basis,"w+")
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icount = 0
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for e in cc:
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file_output_cc.write(system[icount]+' '+str(e) +'\n')
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ec = e - HF[icount]
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file_output_ecor.write(system[icount]+' '+str(ec) +'\n')
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file_output_ecor_LDA_val.write(system[icount]+' '+str(ec + LDA_val[icount]) +'\n')
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file_output_ecor_PBE_val.write(system[icount]+' '+str(ec + PBE_val[icount]) +'\n')
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file_output_ecor_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec) +'\n')
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file_output_ecor_LDA_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + LDA_val[icount]) +'\n')
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file_output_ecor_PBE_val_HF_5z.write(system[icount]+' '+str(HF5[icount] + ec + PBE_val[icount]) +'\n')
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file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n')
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file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n')
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file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n')
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file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n')
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icount += 1
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