#!/usr/bin/env python3 import sys from math import * arg = sys.argv #f = open('data_dft','r') n = int(sys.argv[1]) r = float(sys.argv[2]) f = open('H'+str(n)+'_'+str(r)+'.xyz','w') string=str(n)+"\n" f.write(string) string="\n" f.write(string) for i in range(n): x = r * cos(2.* i* pi/n) y = r * sin(2.* i* pi/n) z = 0. string="H "+str(x)+" "+str(y)+" "+str(z)+"\n" f.write(string) #lines = f.readlines() #cipsi_dft= [] # #dissoc = [] #dissoc.append(float(-76.0179223470363)) #dissoc.append(float(-76.0592367866993)) #dissoc.append(float(-76.0678739715659)) #delta_e = [] # #for line in lines: # data = line.split() # if(len(data)>0): # dft=float(data[1]) # fci=float(data[2]) # e=fci+dft # cipsi_dft.append(e) # #print(*cipsi_dft,sep=" & ") # #for i in 0,1,2: # delta_e.append(1000.*(dissoc[i] - cipsi_dft[i])) # #print(*delta_e,sep=" & ") #