[cclib-svn] SF.net SVN: cclib: [111] trunk/src/cclib/parser

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

Revision: 111
Author:   atenderholt
Date:     2006-05-10 16:28:49 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=111&view=rev

Log Message:
-----------
Progress info in density method, and some fix to adfparser

Modified Paths:
--------------
    trunk/src/cclib/method/density.py
    trunk/src/cclib/parser/adfparser.py
Modified: trunk/src/cclib/method/density.py
===================================================================
--- trunk/src/cclib/method/density.py	2006-05-10 23:02:55 UTC (rev 110)
+++ trunk/src/cclib/method/density.py	2006-05-10 23:28:49 UTC (rev 111)
@@ -37,7 +37,7 @@
         """Return a representation of the object."""
         return 'Density matrix("%s")' % (self.parser)
     
-    def calculate(self,fupdate=0.05,cupdate=0.002):
+    def calculate(self,fupdate=0.05):
         """Calculate the density matrix given the results of a parser"""
     
         if not self.parser.parsed:
@@ -45,33 +45,49 @@
 
         #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") \
           and not hasattr(self.parser,"homos"):
-            self.logger.error("Missing mocoeffs or aooverlaps")
+            self.logger.error("Missing mocoeffs, nbasis, or homos")
             return False #let the caller of function know we didn't finish
 
         self.logger.info("Creating attribute density: array[3]")
         size=self.parser.nbasis
         unrestricted=(len(self.parser.mocoeffs)==2)
 
+        #determine number of steps, and whether process involves beta orbitals
+        nstep=self.parser.homos[0]+1
         if unrestricted:
             self.density=Numeric.zeros([2,size,size],"f")
+            nstep+=self.parser.homos[1]+1
         else:
             self.density=Numeric.zeros([1,size,size],"f")
 
+        #intialize progress if available
+        if self.progress:
+            self.progress.initialize(nstep)
+
+        step=0
         for spin in range(len(self.parser.mocoeffs)):
 
             for i in range(self.parser.homos[spin]+1):
+
+                if self.progress and random.random()<fupdate:
+                    self.progress.update(step,"Density Matrix")
+
                 col=Numeric.reshape(self.parser.mocoeffs[spin][i],(size,1))
                 colt=Numeric.reshape(col,(1,size))
 
                 tempdensity=Numeric.matrixmultiply(col,colt)
                 self.density[spin]=Numeric.add(self.density[spin],tempdensity)
 
+                step+=1
+
         if not unrestricted: #multiply by two to account for second electron
             self.density[0]=Numeric.add(self.density[0],self.density[0])
 
+        if self.progress:
+            self.progress.update(nstep,"Done")
+
 if __name__=="__main__":
     import doctest,g03parser
     doctest.testmod(g03parser,verbose=False)

Modified: trunk/src/cclib/parser/adfparser.py
===================================================================
--- trunk/src/cclib/parser/adfparser.py	2006-05-10 23:02:55 UTC (rev 110)
+++ trunk/src/cclib/parser/adfparser.py	2006-05-10 23:28:49 UTC (rev 111)
@@ -295,6 +295,7 @@
 
               temp=Numeric.array(self.moenergies,"f")
               self.moenergies=temp
+              self.homos=Numeric.array(self.homos)
 
             if line[1:24]=="List of All Frequencies":
 # Start of the IR/Raman frequency section


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