[Wavepacket-user] Version 5 techdemo1 released

[Ulf L. <ulf...@ke...>]

Hello,

a couple of months ago, I have started a rewrite of WavePacket to fix
various limitations in the current code. For example, right now,
WavePacket supports only one representation (grid + electronic states)
per session, and the Hamiltonian is essentially assumed to be the sum of
kinetic energy operators plus a single potential (set up in one
function) plus a single dipole moment (also set up in one function).

This rewrite has now led to the first public release. It implements
roughly half of the final interface. Right now, you can only set up a
harmonic oscillator and see that the calculated expectation values and
uncertainties are correct, so this release is only of interest to people
who want to get a first glance at The Future.

Requirements are Matlab >= 7.7 (7.6 is buggy and keeps crashing; tech
release 2 might support it, though), and a little patience, because the
better design and improved flexibility increases the computational cost,
especially for small one dimensional problems.


Ulf