srDFT_SC/new/H2_avdz/data/produce_data_full.py
2019-10-21 17:04:57 +02:00

124 lines
3.7 KiB
Python
Executable File

#!/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')