[Wavepacket-user] Wavepacket 0.3.1 (C++ version) released

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

Hello everyone,

I assembled a new release for the C++ version that may deserve some
comments.

After a discussion with Burkhard, we identified Matlab as a problem;
many people do not have access to it, e.g., for classroom teaching. As
a consequence, we will slowly investigate porting to GNU Octave (or
rather refactoring the Matlab version to also run under Octave). I will
also focus the C++ development to provide most functionality of the
Matlab version. With the Python interface, and adding a Windows build,
this should be another alternative.

The first release in this direction ended up with a strong focus on
refactoring.

* Improved the build
  Dropped some dependencies, automatically downloaded others, improved
  CMake code. With some more tweaks, this should make a soon-ish Windows
  build way easier, though I am not quite there yet.

* Removed Manipulator class
  This class held functions whose implementations differ between
  wavefunctions and densities (such calculating the trace). It was a
  poor class, so it was now split into a collection of functions. Added
  some functionality like applying a projection or calculating the
  standard deviation of an operator.

* Gutted (1D) grid classes.
  Grid classes now only contain the DVR grid points, values associated
  with the FBR (e.g., momenta for PlaneWaveGrid) weights, and create a
  default DVR <-> FBR transformation. These transformations are
  encapsulated in new Transformation classes. The main gain here is
  that a whole class of operators (diagonal in the FBR) can be
  identified, which should come in handy when I try to exponentiate
  them.

* Finally, there are some smaller additions, fixes etc.
  - new operators Interval1D and TaylorSeries1D
  - rectangular electric field envelopes
  - new initial states PlaneWave and SphericalHarmonic
  - some fixes in the logging output (state was not normalized
    always before calculating expectation values)


Ulf