#!/usr/bin/env python2 import sys basis = sys.argv[1] filecc = "data_CC_"+basis+"_g09" fileLDA = "data_LDA_"+basis filePBE = "data_PBE_"+basis cc = [] LDA_ful = [] LDA_val = [] PBE_ful = [] PBE_val = [] system = [] with open(filecc, "r") as fp: for line in fp: a=line.split() system.append(a[0]) b = a[1].replace("D","E") cc.append(float(b)) with open(fileLDA, "r") as fp: for line in fp: a=line.split() LDA_ful.append(float(a[1])) LDA_val.append(float(a[2])) with open(filePBE, "r") as fp: for line in fp: a=line.split() PBE_ful.append(float(a[1])) PBE_val.append(float(a[2])) file_output_cc = open("data_CC_"+basis,"w+") file_output_LDA_ful = open("data_CC+LDA_ful_"+basis,"w+") file_output_LDA_val = open("data_CC+LDA_val_"+basis,"w+") file_output_PBE_ful = open("data_CC+PBE_ful_"+basis,"w+") file_output_PBE_val = open("data_CC+PBE_val_"+basis,"w+") icount = 0 for e in cc: file_output_cc.write(system[icount]+' '+str(e) +'\n') file_output_LDA_ful.write(system[icount]+' '+str(e + LDA_ful[icount]) +'\n') file_output_LDA_val.write(system[icount]+' '+str(e + LDA_val[icount]) +'\n') file_output_PBE_ful.write(system[icount]+' '+str(e + PBE_ful[icount]) +'\n') file_output_PBE_val.write(system[icount]+' '+str(e + PBE_val[icount]) +'\n') icount += 1