[Wavepacket-ng-devel] C++ Release 0.1

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

Hello,

release 0.1 of the C++ version is finally finished.

The two major changes are a rewrite and extension of the initial wave
function construction, and a numerical implementation of Redfield
dissipation, where you only supply the coupling operator(s) and
correlation functions (and a final propagation time and accuracy), and
a specialized builder assembles your Redfield operators. Implementing
the Redfield dissipation led to a host of other changes as well.

The detailed changelog:

- new working acceptance test:
        - Spin-Boson problem with Redfield dissipation
- started adding demos from old Matlab code
        - squeezed and shifted state in a harmonic oscillator
- cleaned up / improved generation of initial state:
        - StateBuilder assembles product states, pure density operators
          from wavefunctions etc.
        - elementary generators build one-dimensional wavefunctions
        - harmonic oscillator eigenstates
        - Morse oscillator eigenstates
        - interpolation from file; setting the 1D wavefunction
- New operators:
        - RedfieldLiouvillian
        - generalized operators that takes an arbitrary matrix / tensor
        - time-dependent function
- added RedfieldBuilder to calculate the effective operators appearing
  in the RedfieldLiouvillian
- New MultiPropagators that can simultaneously propagate several states
- added observers that are automatically called every (settable)
  propagation time steps
        - added observer that logs norm, energy and some other
          expectation values
- some work to make Wavefunction/DensityManipulators more useful
- tests log some of the data; may be put to use for reproducing failures



Ulf