PyQuante

I've been playing around with developing an improved interface to PyQuante of late. The old functions like rhf() and dft() had inconsistent requirements for input, and printed out inconsistent output. My first stab at the rewrite were the now defunct HFSolver(), UHFSolver(), etc., modules. But I didn't have enough flexibility to plug in different eigensolvers, for example, and have removed those functions in favor of the ones in PyQuante2. You can now import SCF() from PyQuante2, and then use that single function to run many different types of calculations. This is all still in development; in fact, the "2" in PyQuante2 refers to release 2.0, by which time I hope that we will have sorted out all of the issues remaining about better interfaces.

Everything is in the SVN development version, but this update was the major issue standing in the way of the 1.6 release, and so I anticipate making that release soon. Documentation is still incomplete, but snippets exist here and here, and the PyQuante/Tests/UnitSweet.py has many examples of how these functions can be used.