124 lines
3.7 KiB
Python
124 lines
3.7 KiB
Python
|
#!/usr/bin/env python2
|
||
|
|
|
||
|
|
import sys
|
||
|
|
import os
|
||
|
|
|
||
|
|
atom = sys.argv[1]
|
||
|
|
number = sys.argv[2]
|
||
|
|
basis = sys.argv[3]
|
||
|
|
method = sys.argv[4]
|
||
|
|
|
||
|
|
is_f12=os.path.exists("data_f12")
|
||
|
|
|
||
|
|
if is_f12 :
|
||
|
|
f12=[]
|
||
|
|
with open("data_f12", "r") as fp:
|
||
|
|
ndistances=0
|
||
|
|
for line in fp:
|
||
|
|
a=line.split()
|
||
|
|
if(len(a)==0):
|
||
|
|
pass
|
||
|
|
elif("#" in a[0]):
|
||
|
|
pass
|
||
|
|
else:
|
||
|
|
f12.append(float(a[3]))
|
||
|
|
ndistances += 1
|
||
|
|
|
||
|
|
|
||
|
|
f12_at = f12[ndistances-1]
|
||
|
|
filemethod = "data_"+method+"_full_"+basis
|
||
|
|
fileexact = "exact-"+atom+number
|
||
|
|
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]))
|
||
|
|
wf.append(float(a[1]))
|
||
|
|
pbe.append(float(a[2]))
|
||
|
|
pbeot.append(float(a[3]))
|
||
|
|
pbeotnospin.append(float(a[4]))
|
||
|
|
ndistances += 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_f12 = []
|
||
|
|
relat_pbe = []
|
||
|
|
relat_pbeot = []
|
||
|
|
relat_pbeotnospin = []
|
||
|
|
relat_exact = []
|
||
|
|
error_wf = []
|
||
|
|
error_f12 = []
|
||
|
|
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])
|
||
|
|
if is_f12 :
|
||
|
|
relat_f12.append(f12[i] - f12_at)
|
||
|
|
error_f12.append(f12[i] - exact[i])
|
||
|
|
|
||
|
|
|
||
|
|
file_data=filemethod+"E_tot_full"
|
||
|
|
file_output = open(file_data,"w+")
|
||
|
|
file_data_relat=filemethod+"E_relat_full"
|
||
|
|
file_data_error=filemethod+"E_error_full"
|
||
|
|
file_output_relat = open(file_data_relat,"w+")
|
||
|
|
file_output_error = open(file_data_error,"w+")
|
||
|
|
for i in range(ndistances):
|
||
|
|
if is_f12 :
|
||
|
|
file_output.write(str(distance[i]) +' '+str(wf[i]) + ' ' + str(wf_pbe[i]) + ' ' + str(wf_pbeot[i]) + ' ' + str(wf_pbeotnospin[i]) + ' ' + str(f12[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_f12[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]) +' ' + str(error_f12[i]) + '\n')
|
||
|
|
else:
|
||
|
|
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')
|
||
|
|
|
||
|
|
|