srDFT_SC/new/F2_vqz/data/produce_data.py

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2019-12-19 19:51:50 +01:00
#!/usr/bin/env python2
import sys
atom = sys.argv[1]
number = sys.argv[2]
basis = sys.argv[3]
#method = sys.argv[4]
filemethod = "data_DFT_"+basis
filefci = "data_fci"
fileexact = "CBS_extrapolated"
distance = []
wf = []
pbe = []
pbeot = []
pbeotnospin = []
ndistances=0
with open(filemethod, "r") as fp:
for line in fp:
a=line.split()
if(len(a)==0):
pass
elif("#" in a[0]):
pass
else:
distance.append(float(a[0]))
pbe.append(float(a[1]))
pbeot.append(float(a[2]))
pbeotnospin.append(float(a[3]))
ndistances += 1
with open(filefci, "r") as fp:
for line in fp:
a=line.split()
if(len(a)==0):
pass
elif("#" in a[0]):
pass
else:
wf.append(float(a[1]))
print ndistances
wf_at = wf[ndistances-1]
pbe_at = pbe[ndistances-1]
pbeot_at = pbeot[ndistances-1]
pbeot_atnospin = pbeotnospin[ndistances-1]
ndistancesexact=0
exact = []
with open(fileexact, "r") as fp:
for line in fp:
a=line.split()
if(len(a)==0):
pass
elif("#" in a[0]):
pass
else:
exact.append(float(a[1]))
ndistancesexact += 1
exact_at = exact[ndistances-1]
print ndistancesexact
wf_pbe = []
wf_pbeot = []
wf_pbeotnospin = []
relat_wf = []
relat_pbe = []
relat_pbeot = []
relat_pbeotnospin = []
relat_exact = []
error_wf = []
error_pbe = []
error_pbeot = []
error_pbeotnospin = []
for i in range(ndistances):
wf_pbe.append(wf[i] + pbe[i])
wf_pbeot.append(wf[i] + pbeot[i])
wf_pbeotnospin.append(wf[i] + pbeotnospin[i])
relat_wf.append(wf[i] - wf_at)
relat_pbe.append(wf_pbe[i] - wf_at- pbe_at)
relat_pbeot.append(wf_pbeot[i] - wf_at - pbeot_at)
relat_pbeotnospin.append(wf_pbeotnospin[i] - wf_at - pbeot_atnospin)
relat_exact.append(exact[i] - exact_at)
error_wf.append(wf[i] - exact[i])
error_pbe.append(wf_pbe[i] - exact[i])
error_pbeot.append(wf_pbeot[i] - exact[i])
error_pbeotnospin.append(wf_pbeotnospin[i] - exact[i])
file_data=filemethod+"E_tot"
file_output = open(file_data,"w+")
file_data_relat=filemethod+"E_relat"
file_data_error=filemethod+"E_error"
file_output_relat = open(file_data_relat,"w+")
file_output_error = open(file_data_error,"w+")
for i in range(ndistances):
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')
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')
file_output_error.write(str(distance[i]) +' '+str(error_wf[i]) + ' ' + str(error_pbe[i]) + ' ' + str(error_pbeot[i]) +' ' + str(error_pbeot[i]) + '\n')