added the g09_zmat_to_qp_create.py

Manuscript/G2-srDFT.tex

@@ -548,13 +548,14 @@ Regarding the wave function chosen to define the local range-separation paramete
 				\hline
 							&	ex (FC)FCI+PBE       &	225.8		&	227.6		&	228.4		&	228.6		&					\\	
 							&	ex (FC)FCI+PBE       -val	&	228.0		&	227.8		&	228.5		&	228.6		&					\\	
-				       		&	ex  FCI			&	202.0		&	218.5		&	224.3		&	-----		&	            			\\
 				\hline
-							&	ex  FCI+LDA		&	217.8		&	226.8		&	229.0		&	-----		&					\\
-							&	ex  FCI+LDA-val	&	218.8		&	226.9		&	229.0		&	-----		&					\\	
+				       		&	ex  FCI			&	202.0		&	218.5		&	224.3		&	227.1		&	            			\\
 				\hline
-							&	ex  FCI+PBE       &	226.2		&	228.2		&	229.0		&	-----		&					\\	
-							&	ex  FCI+PBE       -val	&	227.8		&	228.2		&	229.0		&	-----		&					\\	
+							&	ex  FCI+LDA		&	217.8		&	226.8		&	229.0		&	229.9		&					\\
+							&	ex  FCI+LDA-val	&	218.8		&	226.9		&	229.0		&	229.9		&					\\	
+				\hline
+							&	ex  FCI+PBE       &	226.2		&	228.2		&	229.0		&	229.3		&					\\	
+							&	ex  FCI+PBE       -val	&	227.8		&	228.2		&	229.0		&	229.2		&					\\	
 				\\
 		\end{tabular}
 	\end{ruledtabular}

Ref/Molecules/g09_zmat_to_qp_create.py

@@ -0,0 +1,57 @@
+#!/usr/bin/env python2
+
+import sys
+import os
+
+def findall(sub, string):
+    """
+    >>> text = "Allowed Hello Hollow"
+    >>> tuple(findall('ll', text))
+    (1, 10, 16)
+    """
+    index = 0 - len(sub)
+    try:
+        while True:
+            index = string.index(sub, index + len(sub))
+            yield index
+    except ValueError:
+        pass
+
+filepath = sys.argv[1]
+basis = sys.argv[2]
+icount = 0
+zmat = []
+with open(filepath, "r") as fp:
+   cipsi = []
+   for line in fp:
+     if (icount == 0 ):
+      a=line.split(',')
+      charge = int(a[0])
+      spin = int(a[1])
+     else: 
+      a=line.split()
+      if(len(a)>0):
+       n=a[0].count(',')
+       if(n > 6):
+        listfind=list(findall(',', a[0]))
+        char=a[0]
+        a[0]=char[0:listfind[n-1]]
+
+       b=a[0].replace(',', ' ')
+       b=b.replace('=', ' ')
+       zmat.append(b)
+      else:
+       b=" " 
+       zmat.append(b)
+
+     icount += 1
+
+c = filepath.split('.')
+file_origin = c[0]
+ezfio = file_origin+".ezfio"
+zmat_file = file_origin+".zmt"
+file_zmat = open(zmat_file,"w+")
+for l in zmat:
+  file_zmat.write(l +'\n')
+
+print("qp_create_ezfio -m %s -c %s -b %s -o %s  %s" % (spin,charge,basis,ezfio,zmat_file))