Fixed Gamess with symmetry

resultsFile/Modules/gamessFile.py

@@ -601,9 +601,13 @@ class gamessFile(resultsFile):
         end = self._pos
         pos += 4
         basis_read = []
+        atom = []
         while pos < end:
            line = self.text[pos].split()
            bf = []
+           if len(line) == 1:
+             basis_read.append(atom)
+             atom = []
            while len(line) > 1:
               index = int(line[0])
               sym = line[1]
@@ -617,13 +621,32 @@ class gamessFile(resultsFile):
               pos += 1
               line = self.text[pos].split()
            if len(bf) > 0:
-              basis_read.append( [index, sym, bf] )
+              atom.append( [index, sym, bf] )
            pos += 1
 
+        basis_read.append(atom)
+
+        new_basis_read = []
+        ib = 1
+        for iatom in range(len(basis_read)):
+          atom = basis_read[iatom]
+          for (i, s, b) in atom:
+            new_basis_read += [ [ib, s, b] ]
+            ib += 1
+          if iatom+1 < len(basis_read):
+            while ib < basis_read[iatom+1][0][0]:
+                for (i, s, b) in atom:
+                    new_basis_read += [ [ib, s, b] ]
+                    ib += 1
+          
+        basis_read = new_basis_read
+
         Nmax = basis_read[len(basis_read)-1][0]
         basis = [None for i in range(Nmax)]
         for b in basis_read:
            basis[b[0]-1] = [b[1],b[2]]
+
+
         NotNone = 0
         ReadNone = False
         for i in range(len(basis)-1,-1,-1):
@@ -673,6 +696,7 @@ class gamessFile(resultsFile):
            for i in mylist[-1:]:
               basis[k][0] = i
            k+=1
+
         for a,i in enumerate(self.atom_to_ao_range):
            for j in range(i[0]-1,i[1]):
               basis[j].append(a)