Fixed occ_num

resultsFile/Modules/gamessFile.py

@@ -261,12 +261,13 @@ class gamessFile(resultsFile.resultsFileX):
      if self._occ_num is None:
         occ = {}
         for motype in self.mo_types:
-            occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
             if motype == "Natural":
+              occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
               for i,mo in enumerate(self.mo_sets[motype]):
                   occ[motype][i] = mo.eigenvalue
             else:
               if self.mulliken_mo is not None:
+                occ[motype] = [ 0. for mo in self.mo_sets[motype] ]
                 for i,mo in enumerate(self.mulliken_mo):
                   occ[motype][i] = mo.eigenvalue
         if occ != {}:

resultsFile/lib/basis.py

@@ -369,6 +369,7 @@ class contraction(object):
        for i, ci in enumerate(self.coef):
          for j, cj in enumerate(other.coef):
            sum += ci*cj*prim[i].overlap(oprim[j])
+#           sum += ci*cj*self.prim[i].overlap(oprim[j])/(self.prim[i].norm*oprim[j].norm)
        return sum
 
    def get_coef(self):