[Wavepacket-user] Wavepacket C++ version 0.2.3 released

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

Hello everyone,

all planned features are done, all tests and various checks are fine,
and a hypothetical person keeps the underage people busy and happy. Time
to release the next version.

The 2018 Christmas release (aka C++-version 0.2.3) features three
major improvements:

* The python interface progresses slowly but steadily.

  I managed to finally define a potential and initial wave function in
  a python function and feed it to the C++ code for simulation. With
  that, there should be workable technical solutions for all potential
  issues. Now we can slowly hang some meat onto the skeleton.

* Added a function simplifyOperator() to speed up propagation.

  Currently, it essentially combines products or sums of potentials
  into a single potential, thereby reducing the amount of required
  operations. This is especially relevant for multiple electronic
  states, where the potentials are rather complex constructs.
  Some converted demo examples suggest a speedup of about 20%.

* Added a rather complex pump-probe demo example.
  (FemtoChemistry/Interferometry)

  I should point out that this was a user request that is hereby
  fulfilled. While not a particular advancement in itself, it led to a
  host of other changes along the way.


A list of the minor changes:

* added the concept of "filters" after propagation time steps, and a
  normalization filter that renormalizes the wave function during
  relaxation
* when interpolating, you can list the units of the input data for
  automatic unit conversion
* added an initial state generator that wraps around a tensor
* There is now an updated, 64-bit build image
* various cleanups behind the scenes


Merry Christmas,
Ulf