import sys import os system = [] ev = [] hf_lda = [] val_lda = [] basis=sys.argv[1] func=sys.argv[2] print basis print func filepath = 'G2_cc-p'+basis+'.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_'+basis+'_'+func 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_"+basis+"_"+func+"_full.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_"+basis+"_"+func+"_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