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)
This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.
|
