WavePacket (Matlab/Octave) / Blog: Recent posts

This version (SVN revision 1838) contains a few minor bug fixes and revisions, mainly in the older parts of the WavePacket program package. Among others there are the following changes

• Conversion factors for interpolated data now set to one by default.
• Several minor additions to the graphical output capabilities, i.e. plotting wavefunctions instead of densities, and/or plotting wavefunctions/densities for several time steps (or bound states) in one and the same picture.
• Allow the choice between original (ξ,n) and modified (η,ζ) version of Razavy's hyperbolic potential
• Removing the Wigner transform from reduced density plots, so that it should now also work for non-FFT grids.... read more

This version (SVN revision 1771) contains minor fixes and revisions in the older parts of the WavePacket program package, trying to get this version synchronized with the first of our WavePacket articles. Among others there are the following changes

• Providing numerical factors for conversions from/to atomic units
• Improved coloring of surface plots
• Symmetry (so far only parity implemented) available also for non-FFT grids, i. e. for Gauss-Legendre and Gauss-Hermite DVR schemes.
• Simplify/unify many of the demo examples by using Taylor series for potential energy, dipole moment, system-bath coupling functions.... read more

This version (SVN revision 1639) contains minor revisions in the older parts of the WavePacket program package. In addition we have added a new code called "qm_optimal" implementing optimal control theory of quantum systems, essentially orienting toward the "classical" work by Zhu, Rabitz, Ohtsuki et al. Note that "qm_optimal" can be used both for closed and open quantum systems, both in full or in reduced dimensionality. ... read more

This version (SVN revision 1344) comes with substantially improved codes for dimension reduction: In addition to several improvements inside the balanced truncation (qm_balance and qm_truncate) method and inside the interpolation-based H2-model reduction (qm_reduce → qm_H2model) there are now also additional functions for error norm (qm_H2error) and for direct comparison of observables (qm_BTversusH2). In parallel, a lot of work has been invested to improve the graphical output, such as adopting 16:9 format (e.g. for YouTube) and new visualization techniques (e.g. flux vectors and isosurfaces in 3D). ... read more

This version (SVN revision 1236) comes with substantially improved codes for solving bilinear control problems in ODE setting (qm_control), accompanied with two different strategies for dimension reduction: In addition to balanced truncation (qm_balance and qm_truncate) we have also added a code (qm_reduce) for interpolation-based H₂-model reduction (courtesy by P. Benner, T. Breiten from MPI Magdeburg). In parallel, a lot of work has been invested to improve the Wikis in order to keep them strictly in sync with the Matlab code development.... read more

By now, all of the documentation has been moved from the MediaWiki to the Allura interface (Wiki in MarkDown format) and some of the texts have been polished and/or updated. In doing so, we have established a clear separation between a general WavePacket wiki (Physics, numerics, demo examples) and two separate Wikis for the Matlab and the C++ version.

This version comes with a general code to solve bilinear control problems in ODE setting (qm_control), accompanied with possibility for balanced truncation (qm_balance and qm_truncate). The necessary matrices A,B,N,C,D are provided by qm_matrix which can be run for TDSE or LvNE setting.

In addition, from now on we are using package folders (subdirectories whose name begins with +) such as to organize the source code directory in a convenient and efficient manner.

Following the migration to the Allura interface, most (but not yet all) of the documentation from our MediaWiki has moved to this Wiki where it is easier to maintain and where we expect to benefit from the closer integration with other Allura tools, such as Tickets, SVN, discussion forums, ...)

To put it mildly, the transition was not exactly smooth ... Only good thing to say about it: It is over!

This release adds a couple of major modifications. The syntax for starting a calculation has changed, which should make scripting easier. Also, we added what is needed for Optimal Control theory (RWA, backwards-in-time propagation), and started with some experimental density operator propagation. Besides that, a couple of bugs were fixed, and the documentation has been moved to the wiki and heavily updated.

Struggling to collect all kinds of documentation into a MediaWiki provided by SourceForge, thus rendering the WavePacket web pages by B. Schmidt (and other documentation files) obsolete.

This maintenance release adds a few bug fixes and minor additions. It also adds a function qm_movie() that can generate movies from saved calculations.

This maintenance release adds linear and quadratic chirps for laser fields, makes the use of interpolated electric fields more flexible, and fixes various bugs.

This is a maintenance release that fixes two serious, but exotic bugs. One was introduced in v4.7 and creates garbage when transforming Fourier grids to a different number of points. The other gives wrong results when using the split operator method with large timesteps, and large permanent dipole moments (see the bug report for details).

The most notable changes are a rewrite of the saving/loading framework, a couple of new plotting options (curve and polar plot), and some more demos and associated code changes.

After previous versions were distributed through the web site of one of the developers (B.S.), WavePacket is first launched at SourceForge.