[Wavepacket-ng-devel] Ideas for 0.1

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

Hi,

I thought I would get into a habit of discussing the plan for the next
release, in case anyone wishes to participate or objects to my schedule.

So, following the roadmap, the next thing to implement would be
Redfield tensors. These are actually a bit tricky. The issue is that
you need an operator that is defined as the integral over time of some
other operator in interaction representation. Ideally, there should be
some tools to do that easily, but I am not quite sure how this fits
into the hierarchy as is.

As tricky as it is, it seems not quite enough to justify another
release. So I thought, one might also clean up the wave function
construction code and add a few more selections beyond Gaussians. And
essentially everyone that suggested to contribute had problems getting
the library to compile, so building and packaging would be another
thing that could be done (i.e., providing easy-to-install packages
with everything). This I would try to outsource via a request for a
dedicated person (unless someone volunteers).

So, the plan for 0.1, in short, would be:

* figure out how to calculate the operators needed in Redfield theory
* make a Redfield theory acceptance test including all required classes
* clean up the wave function / density operator construction code
* add a few more wave function generators, especially harmonic
  oscillator and Morse oscillator eigenstates
* clean up the compilation process / pre-package libraries for easy
  installation


Any comments?
Ulf