added Hn.py

scripts/Hn.py

@@ -0,0 +1,43 @@
+#!/usr/bin/env python                                                                                                     
+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),'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="  &  ")
+#