105 lines
2.8 KiB
Python
105 lines
2.8 KiB
Python
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#!/usr/bin/env python2
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import sys
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atom = sys.argv[1]
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number = sys.argv[2]
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basis = sys.argv[3]
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#method = sys.argv[4]
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filemethod = "data_DFT_"+basis
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filefci = "data_fci"
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fileexact = "CBS_extrapolated"
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distance = []
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wf = []
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pbe = []
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pbeot = []
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pbeotnospin = []
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ndistances=0
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with open(filemethod, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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distance.append(float(a[0]))
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pbe.append(float(a[1]))
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pbeot.append(float(a[2]))
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pbeotnospin.append(float(a[3]))
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ndistances += 1
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with open(filefci, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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wf.append(float(a[1]))
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print ndistances
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wf_at = wf[ndistances-1]
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pbe_at = pbe[ndistances-1]
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pbeot_at = pbeot[ndistances-1]
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pbeot_atnospin = pbeotnospin[ndistances-1]
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ndistancesexact=0
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exact = []
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with open(fileexact, "r") as fp:
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for line in fp:
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a=line.split()
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if(len(a)==0):
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pass
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elif("#" in a[0]):
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pass
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else:
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exact.append(float(a[1]))
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ndistancesexact += 1
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exact_at = exact[ndistances-1]
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print ndistancesexact
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wf_pbe = []
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wf_pbeot = []
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wf_pbeotnospin = []
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relat_wf = []
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relat_pbe = []
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relat_pbeot = []
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relat_pbeotnospin = []
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relat_exact = []
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error_wf = []
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error_pbe = []
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error_pbeot = []
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error_pbeotnospin = []
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for i in range(ndistances):
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wf_pbe.append(wf[i] + pbe[i])
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wf_pbeot.append(wf[i] + pbeot[i])
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wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
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relat_wf.append(wf[i] - wf_at)
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relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
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relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
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relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
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relat_exact.append(exact[i] - exact_at)
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error_wf.append(wf[i] - exact[i])
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error_pbe.append(wf_pbe[i] - exact[i])
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error_pbeot.append(wf_pbeot[i] - exact[i])
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error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
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file_data=filemethod+"E_tot"
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file_output = open(file_data,"w+")
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file_data_relat=filemethod+"E_relat"
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file_data_error=filemethod+"E_error"
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file_output_relat = open(file_data_relat,"w+")
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file_output_error = open(file_data_error,"w+")
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for i in range(ndistances):
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file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(exact[i]) +'\n')
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file_output_relat.write(str(distance[i]) +' '+str(relat_wf[i]) + ' ' + str(relat_pbe[i]) + ' ' + str(relat_pbeot[i]) + ' ' + str(relat_pbeotnospin[i]) + ' '+ str(relat_exact[i]) +'\n')
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file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')
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