srDFT_G2/Data/data_last/data.py
2019-03-15 16:30:46 +01:00

49 lines
874 B
Python
Executable File

import sys
import os
system = []
ev = []
hf_lda = []
val_lda = []
filepath = 'G2_cc-pVDZ.dat'
with open(filepath, "r") as fp:
cipsi = []
for line in fp:
a=line.split()
cipsi.append(line.split())
system.append(a[0])
ev.append(a[1])
#print cipsi
filepath = 'data_HF_PBE_VDZ'
with open(filepath, "r") as fp2:
for line in fp2:
a=line.split()
# print a[0], a[1]
hf_lda.append(a[1])
val_lda.append(a[2])
file_PBE = open("G2_CIPSI_VDZ_PBE.dat","w+")
count=0
for e in ev:
file_PBE.write(system[count] +' '+str(float(e)+float(hf_lda[count]))+'\n')
count += 1
file_PBE_val = open("G2_CIPSI_VDZ_PBE_valence.dat","w+")
count=0
for e in ev:
if (count==1):
print float(e), float(val_lda[count]) , float(hf_lda[count])
file_PBE_val.write(system[count] +' '+''+str(float(e)+float(val_lda[count]))+'\n')
count += 1