[Wavepacket-ng-devel] Wavepacket C++ 0.1.1 released

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

Hello everyone,

it took quite a bit longer than expected, but version 0.1.1 is finally
out. Noteworthy main changes are an extended use of functors and a
mostly redesigned propagator interface with Chebychev polynomial
propagators. Feel free to have a look at the code. I hope you like it.


Ulf


The full changelog:

- new acceptance test:
    - usage of electric fields of custom shape
    - relaxation of a density operator to thermal equilibrium and
      subsequent propagation
- new demos:
    - free particle
    - 2D harmonic oscillator
- basic tutorial (Wiki on sourceforge page)
- Major propagator refactoring:
    - split into primitives to propagate one time step and Propagator,
      which deals with logging etc.
    - Joined propagation of single and multiple states and simplified
      the latter
    - separate primitives for real and imaginary time; simplified use
      of the latter
    - Chebychev propagator in real and imaginary time
- added functors (function-like objects)
        - interpolation as functor
        - product wave function built from functors yielding 1D wave
          functions
        - 1D potential operators build the potential with functors
- merged DensityManipulator and WavefunctionManipulator into a single
  class
- implemented an own exception hierarchy; not complete
- upgraded build process
        - require more recent version of boost; this drops one
          dependency
        - by default, all tests are built into a single executable
- minor fixes and improvements here and there