[cclib-svn] SF.net SVN: cclib: [106] trunk

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

Revision: 106
Author:   atenderholt
Date:     2006-05-10 14:56:50 -0700 (Wed, 10 May 2006)
ViewCVS:  http://svn.sourceforge.net/cclib/?rev=106&view=rev

Log Message:
-----------
Added __init__.pys and some work on density, still need to rename methods to method, but don't want to --force svn.

Modified Paths:
--------------
    trunk/setup.py
    trunk/src/cclib/__init__.py
    trunk/src/cclib/methods/density.py

Added Paths:
-----------
    trunk/src/cclib/methods/__init__.py
Modified: trunk/setup.py
===================================================================
--- trunk/setup.py	2006-05-10 19:29:45 UTC (rev 105)
+++ trunk/setup.py	2006-05-10 21:56:50 UTC (rev 106)
@@ -5,4 +5,4 @@
       author_email="bao...@us...",
       url="http://cclib.sourceforge.net",
       package_dir = {'cclib':'src/cclib'},
-      packages=['cclib','cclib.parser','cclib.progress'])
+      packages=['cclib','cclib.parser','cclib.progress','cclib.method'])

Modified: trunk/src/cclib/__init__.py
===================================================================
--- trunk/src/cclib/__init__.py	2006-05-10 19:29:45 UTC (rev 105)
+++ trunk/src/cclib/__init__.py	2006-05-10 21:56:50 UTC (rev 106)
@@ -1,2 +1,3 @@
 import parser
 import progress
+import method

Added: trunk/src/cclib/methods/__init__.py
===================================================================
--- trunk/src/cclib/methods/__init__.py	                        (rev 0)
+++ trunk/src/cclib/methods/__init__.py	2006-05-10 21:56:50 UTC (rev 106)
@@ -0,0 +1 @@
+from density import Density

Modified: trunk/src/cclib/methods/density.py
===================================================================
--- trunk/src/cclib/methods/density.py	2006-05-10 19:29:45 UTC (rev 105)
+++ trunk/src/cclib/methods/density.py	2006-05-10 21:56:50 UTC (rev 106)
@@ -60,13 +60,15 @@
         else:
             self.density=Numeric.zeros([1,size,size],"f")
 
-        for i in range(self.parser.homos[0]+1):
-            col=Numeric.reshape(self.parser.mocoeffs[0][i],(size,1))
-            colt=Numeric.reshape(col,(1,size))
+        for spin in range(len(self.parser.mocoeffs)):
 
-            tempdensity=Numeric.matrixmultipy(col,colt)
-            density[0]=Numeric.add(density[0],tempdensity)
+            for i in range(self.parser.homos[spin]+1):
+                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)
+
 if __name__=="__main__":
     import doctest,g03parser
     doctest.testmod(g03parser,verbose=False)


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