[cclib-svn] SF.net SVN: cclib: [108] trunk/src/cclib/method/density.py

[<ate...@us...>]

Revision: 108
Author:   atenderholt
Date:     2006-05-10 15:20:20 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=108&view=rev

Log Message:
-----------
Hopefully finished up density, more testing is needed.

Modified Paths:
--------------
    trunk/src/cclib/method/density.py
Modified: trunk/src/cclib/method/density.py
===================================================================
--- trunk/src/cclib/method/density.py	2006-05-10 21:58:18 UTC (rev 107)
+++ trunk/src/cclib/method/density.py	2006-05-10 22:20:20 UTC (rev 108)
@@ -40,22 +40,22 @@
     def calculate(self,fupdate=0.05,cupdate=0.002):
         """Calculate the density matrix given the results of a parser"""
     
-        if not self.parser.parsed:
-            self.parser.parse()
+        #if not self.parser.parsed:
+        #    self.parser.parse()
 
         #do we have the needed info in the parser?
-        if not hasattr(self.parser,"mocoeffs") 
-          and not hasattr(self.parser,"aooverlaps") 
-          and not hasattr(self.parser,"nbasis") 
+        if not hasattr(self.parser,"mocoeffs") \
+          and not hasattr(self.parser,"aooverlaps") \
+          and not hasattr(self.parser,"nbasis") \
           and not hasattr(self.parser,"homos"):
             self.logger.error("Missing mocoeffs or aooverlaps")
             return False #let the caller of function know we didn't finish
 
         self.logger.info("Creating attribute density: array[3]")
         size=self.parser.nbasis
-        beta=(len(self.parser.mocoeffs)==2)
+        unrestricted=(len(self.parser.mocoeffs)==2)
 
-        if beta:
+        if unrestricted:
             self.density=Numeric.zeros([2,size,size],"f")
         else:
             self.density=Numeric.zeros([1,size,size],"f")
@@ -66,9 +66,12 @@
                 col=Numeric.reshape(self.parser.mocoeffs[spin][i],(size,1))
                 colt=Numeric.reshape(col,(1,size))
 
-                tempdensity=Numeric.matrixmultipy(col,colt)
-                density[spin]=Numeric.add(density[spin],tempdensity)
+                tempdensity=Numeric.matrixmultiply(col,colt)
+                self.density[spin]=Numeric.add(self.density[spin],tempdensity)
 
+        if not unrestricted: #multiply by two to account for second electron
+            self.density[0]=Numeric.add(self.density[0],self.density[0])
+
 if __name__=="__main__":
     import doctest,g03parser
     doctest.testmod(g03parser,verbose=False)


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