[Wavepacket-user] Wavepacket (C++/Python) version 0.3.3 released

[Ulf L. <ul...@wa...>]

Hello everyone,

I just released the next version 0.3.3 of the C++/Python version of
Wavepacket.

This package has actually been ready for over a month, but I tried
another time to create a Windows package. This turned out to be
another slightly less unsuccessful attempt than the previous ones, so
the next release will feature an easy-to-setup Virtual machine instead
to make this project accessible to Windows users.

This version features two major improvements towards the goal of being
more usable:

1. The Python interface got a plotting observer.

   There is now an Observer (written in Python and used in the C++
   code) that utilizes Python's matplotlib to plot the wavefunction on
   the screen. This is currently not that impressive because it works
   only for one-dimensional wave functions . However, with the
   technological barriers now overcome, you can expect more plotting
   options for the Python interface in the future.

   See the DoubleWell Python demo for an example.

2. The operator hierarchy has been rectified a little.

   This may give a minor speed boost in certain situations, because
   real-valued and complex-valued operators are now disentangled and
   because real algebra is faster than complex algebra.

   The main gain for me, however, is that it should be easier to reason
   about most operators in code, which is a prerequisite for things like
   better optimization of operators, or the split-operator scheme

Besides these two major improvements there have been a couple of
smaller usability or special-usage improvements. The most noticable:

* Removed the OdeRelax propagator, since it should be always slower
  than the Chebychev relaxation; the latter can also propagate in
  negative imaginary time now.
* Diagonalization always returns explicitly real-valued results.
* You no longer need to construct a projection operator to project()
  onto a coupled channel; you can now simply give the index of the
  coupled channel.
* Most Python functions no longer need casting between Numpy arrays and
  the C++ tensors.
* ProjectionND can take a state as input to project onto, not a tensor
  + grid (which defines a State)


Regards,
Ulf