49 lines
886 B
Python
Executable File
49 lines
886 B
Python
Executable File
import sys
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import os
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system = []
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ev = []
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hf_lda = []
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val_lda = []
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filepath = 'G2_cc-pVTZ.dat'
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with open(filepath, "r") as fp:
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cipsi = []
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for line in fp:
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a=line.split()
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cipsi.append(line.split())
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system.append(a[0])
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ev.append(a[1])
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#print cipsi
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filepath = 'data_HF_PBE_new_VTZ'
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with open(filepath, "r") as fp2:
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for line in fp2:
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a=line.split()
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# print a[0], a[1]
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hf_lda.append(a[1])
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val_lda.append(a[2])
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file_PBE = open("G2_CIPSI_VTZ_PBE_new.dat","w+")
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count=0
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for e in ev:
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file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
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count += 1
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file_PBE_val = open("G2_CIPSI_VTZ_PBE_new_valence.dat","w+")
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count=0
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for e in ev:
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if (count==1):
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print float(e), float(val_lda[count]) , float(hf_lda[count])
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file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
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count += 1
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