https://sourceforge.net/p/wavepacket/cpp/blog/2019/04/wavepacket-024-released/Recent changes to WavePacket 0.2.4 releasedenSun, 28 Apr 2019 15:33:49 -0000https://sourceforge.net/p/wavepacket/cpp/blog/2019/04/wavepacket-024-released/<div class="markdown_content"><p>I just released the next C++-version of WavePacket. Some excerpts from the <a class="" href="https://sourceforge.net/p/wavepacket/cpp/git/ci/0.2.4/tree/NEWS">NEWS file</a>:</p> <ul> <li>renamed some key classes to disentangle the concept "operator" from "expression/equation/Liouvillian". The new naming system is hopefully much more intuitive. See <a class="" href="https://sourceforge.net/p/wavepacket/cpp/blog/2019/03/naming-the-components-of-equations/">this blog post</a> for the explanations.</li> <li>The Python interface can be installed as a regular Python module. There are still some loose ends here and there, but it works.</li> <li>added a couple new demos<ul> <li>highlighted demo that explains how to setup thermal states (propagation in imaginary time, random wave functions etc.). See <a class="" href="http://wavepacket.sourceforge.net/cpp-doc/0.2.4/demo_thermal.xhtml" rel="nofollow">here</a>.</li> <li>demo that uses multiple electronic states (MolElectronic/OH/1 and 2)</li> <li>unfinished demo that sets up a Lindblad relaxation (MolVibration/OH/3)</li> </ul> </li> <li>improved several PropagationObservers<ul> <li>LoggingObserver deals correctly with multiple electronic states</li> <li>Plot1DObserver is way easier to setup, and can plot output for multiple electronic states</li> </ul> </li> <li>added a projection operator</li> <li>some other minor fixes and improvements</li> </ul></div>Ulf LorenzSun, 28 Apr 2019 15:33:49 -0000https://sourceforge.net83bc96291fafb978406671a2df4abb81cea6292e