added Hn.py

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
+Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8

scripts/Hn.py

@@ -5,7 +5,7 @@ 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')
+f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
 string=str(n)+"\n"
 f.write(string)
 string="\n"

scripts/get_fci_tc_conv.sh

@@ -0,0 +1,2 @@
+file=$1
+grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc