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WavePacket 0.2.4 released

I just released the next C++-version of WavePacket. Some excerpts from the NEWS file:

  • renamed some key classes to disentangle the concept "operator" from "expression/equation/Liouvillian". The new naming system is hopefully much more intuitive. See this blog post for the explanations.
  • The Python interface can be installed as a regular Python module. There are still some loose ends here and there, but it works.
  • added a couple new demos
    • highlighted demo that explains how to setup thermal states (propagation in imaginary time, random wave functions etc.). See here.
    • demo that uses multiple electronic states (MolElectronic/OH/1 and 2)
    • unfinished demo that sets up a Lindblad relaxation (MolVibration/OH/3)
  • improved several PropagationObservers
    • LoggingObserver deals correctly with multiple electronic states
    • Plot1DObserver is way easier to setup, and can plot output for multiple electronic states
  • added a projection operator
  • some other minor fixes and improvements
Posted by Ulf Lorenz 2019-04-28

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