From: <bao...@us...> - 2007-02-02 08:11:20
|
Revision: 488 http://svn.sourceforge.net/cclib/?rev=488&view=rev Author: baoilleach Date: 2007-02-02 00:11:18 -0800 (Fri, 02 Feb 2007) Log Message: ----------- Volume.py: Calculates electron density now. I realised that there was no shortcut (at least that I could think of). You just need to iterate over all of the occupied orbitals and add up the squares of the wavefunctions. Modified Paths: -------------- trunk/src/cclib/method/volume.py This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |