[Wavepacket-user] C++ version 0.3.2 released

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

Hi,

I just uploaded the packages for version 0.3.2 of the C++/Python
variant of Wavepacket. This took a bit longer than the usual release
cycle due to some side projects like trying out Wavepacket on Octave.

Anyway, the main focus right now is still doing a lot of breaking
changes now to end up with a stable API, adding functionality of the
Matlab version, and getting a Windows build.

The main changes:

* Made the Python interface part of the CMake build.

  Instead of yet another loop, you "only" need to toggle a flag in the
  CMake build process, and the Python interface is built and installed
  as part of the whole Wavepacket package. See the Readme for details.
  Besides being somewhat easier for the user, this should make the
  upcoming Windows porting way easier.

* Introduced a new class "State" to hide wavefunction details.

  This has two advantages. First, with the addition of some convenience
  functions, an average user without complex potentials and such should
  never have to deal with tensors directly anymore, only with States.
  Second, since the state itself has a pointer to the grid, many
  functions no longer need this pointer as extra parameter, relieving
  you of some bookkeeping.

* Some renaming

  Most importantly, renamed one-dimensional grids from "Grid" to "Dof",
  and the multidimensional grid from "Representation" to "Grid". The
  class names and their use in the documentation (or common language)
  did not coincide, so I thought now would be not too late to switch.

* Some extra functionality.

  Added a helper function to make relaxation (imaginary-time
  propagation) for getting the ground state and low excited states
  easier. This comes with a demo (MolVibration/H3+) and excessive
  description. Also added a Prohection1D operator to project onto a
  one-dimensional wavefunction, i.e., to integrate along a single degree
  of freedom only.


I guess an appropriate closing remark would be: Enjoy and stay healthy.


Ulf