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From: Ulf L. <ul...@wp...> - 2025-04-27 17:52:18
|
Hello everyone,
I have spent the last few months hacking together a first showcase
release for a Python-only Wavepacket, and can now announce its
completion.
To install:
* install Python 3.13.
* (optionally) set up a virtual environment
python -m venv ${path_to_venv}
* Install Wavepacket as a common Python module
${path_to_venv}/(bin|Scripts)/pip install wavepacket
Documentation can be found under https://wavepacket.readthedocs.io.
The background for this whole exercise is that I want to translate the
whole C++/Python version to Python-only code. I have become
increasingly frustrated with the hoops that you have to jump through to
get a distributable Python package, which is what most users probably
want. In particular, compiling anything under Windows is annoying; if
you add BLAS/LAPACK and C++, it becomes frustrating. A Python-only
version allows me to outsource all these complications into the numpy
package. The mixture of C++ for the numerics and Python for plotting
was also cumbersome to maintain.
Also, the tooling support for Python is just much, much better. As one
example, I can write Jupyter notebooks in markdown, have them
compiled and run and get the notebook plus its output rendered as HTML.
Regards,
Ulf
|
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From: Ulf L. <ul...@wp...> - 2024-05-08 22:31:08
|
Hello everyone, I wanted to announce the next release of the C++ branch of Wavepacket. This is also the first version that should feature something that the Matlab version does not offer: Faber polynomials. Packages can be downloaded under https://sourceforge.net/projects/cpp.wavepacket.p/files/releases/0.3.6/ The major changes: * A Windows binary package of the Python interface. After a lot of wrangling, I finally managed to put together something that you hopefully can just import in Python under Windows. The package is still crude, and the documentation mainly explains the C++ code (which mostly maps rather easily to Python), but this should allow Windows users to use the library as well. Along the way, various other changes have been implemented. I updated the tensor dependency, and there is now something closer to a compilation Howto in the form of a Vagrantfile that tries to build all dependencies from scratch. * 2D contour plots for the Python interface. They are still inferior to the Matlab plots, but at least you can principally visualize 2D systems now. See https://sourceforge.net/p/wavepacket/wiki/Demos.HarmOscillator.Gaussian2D/ * A solver based on Faber polynomials. Faber polynomials are a generalization of Chebychev polynomials that work for open quantum systems / complex Hamiltonians. They retain many advantages of the Chebychev solver, in particular efficiency, but are more difficult to use. For more details, see the highlighted demo: https://wavepacket.sourceforge.io/cpp-doc/current/demo_faber.html This feature also has some spin-offs. Because the solver is not useful without good spectrum estimation and truncation, I added some functionality to get a minimum/maximum potential, estimate an eigenvalue with the power method, and for truncating certain simple operators (diagonal in DVR or FBR). As usual, there are also a bunch of smaller changes, which you can read in the full changelog: https://sourceforge.net/p/wavepacket/cpp/git/ci/master/tree/NEWS. For the next releases, I would focus on implementing missing functionality to close up to the Matlab version, and on getting the API into the final shape. This will unfortunately require some breaking changes here and there. Regards, Ulf |
|
From: Burkhard S. <bur...@fu...> - 2024-01-24 12:46:17
|
Dear friends of the Matlab version of WavePacket, this is to announce the recent release of version 7.2.0 (Git hash value 36a004bb...) which provides a number of useful extensions and fixes to our software package: * Added several variants of FSSH, among them the FSSH-2 described in https://doi.org/10.20347/WIAS.PREPRINT.3071 * Added a variant of SSSH with a different hop criterion * Added a variant of QTSH with a different equation of motion * Added the trapezoidal rule for propagating the electronic amplitudes * Added several potential energy models: mainly linear vibronic coupling with conical intersections * For momentum re-scaling, simply use the norm of the NAC vectors * Fixed initial conditions for the splitting schemes * Improved bookkeeping of sub-steps in short time propagators * Minor changes of a few initial wave functions Best regards from Berlin/Germany Burkhard -- *----------------------------+--------------------------------------* | PD Dr. Burkhard Schmidt | Email: bur...@fu... | | Freie Universitaet Berlin | Web site: https://www.qcmd.info | *----------------------------+--------------------------------------* |
|
From: Burkhard S. <bur...@fu...> - 2024-01-24 12:14:05
|
<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear friends of the Matlab version of WavePacket,<br>
<br>
this is to announce today's release of version 7.2.0 ([Git hash
value
36a004bb...](<a class="moz-txt-link-freetext" href="https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/">https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/</a>))
which provides a number of useful extensions and fixes to our
software package:<br>
<br>
* Added several variants of FSSH, among them the FSSH-2 described
[here](<a class="moz-txt-link-freetext" href="https://doi.org/10.20347/WIAS.PREPRINT.3071">https://doi.org/10.20347/WIAS.PREPRINT.3071</a>)<br>
* Added a variant of SSSH with a different hop criterion<br>
* Added a variant of QTSH with a different equation of motion<br>
* Added the trapezoidal rule for propagating the electronic
amplitudes<br>
* Added several potential energy models: mainly linear vibronic
coupling with conical intersections<br>
* For momentum re-scaling, simply use the norm of the NAC vectors<br>
* Fixed initial conditions for the splitting schemes<br>
* Improved bookkeeping of sub-steps in short time propagators<br>
* Minor changes of a few initial wave functions<br>
<br>
Best regards from Berlin/Germany<br>
Burkhard<br>
</p>
<pre class="moz-signature" cols="72">--
*----------------------------+--------------------------------------*
| PD Dr. Burkhard Schmidt | Email: <a class="moz-txt-link-abbreviated" href="mailto:bur...@fu...">bur...@fu...</a> |
| Freie Universitaet Berlin | Web site: <a class="moz-txt-link-freetext" href="https://www.qcmd.info">https://www.qcmd.info</a> |
*----------------------------+--------------------------------------*
</pre>
</body>
</html>
|
|
From: Burkhard S. <bur...@wi...> - 2024-01-18 14:29:55
|
<!DOCTYPE html>
<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
</head>
<body>
<p>Dear friends of the Matlab version of WavePacket,<br>
<br>
this is to announce today's release of version 7.2.0 (<a
href="https://sourceforge.net/p/wavepacket/matlab/git/ci/36a004bbbe5b9dc24283080d4199592dd0f3bc82/">Git
hash value 36a004bb...</a>) which provides a number of useful
extensions and fixes to our software package:<br>
<br>
* Added several variants of FSSH, among them the FSSH-2 described
<a href="https://doi.org/10.20347/WIAS.PREPRINT.3071">here</a><br>
* Added a variant of SSSH with a different hop criterion<br>
* Added a variant of QTSH with a different equation of motion<br>
* Added the trapezoidal rule for propagating the electronic
amplitudes<br>
* Added several potential energy models: mainly linear vibronic
coupling with conical intersections<br>
* For momentum re-scaling, simply use the norm of the NAC vectors<br>
* Fixed initial conditions for the splitting schemes<br>
* Improved bookkeeping of sub-steps in short time propagators<br>
* Minor changes of a few initial wave functions</p>
<p>Best regards from Berlin/Germany<br>
Burkhard<br>
</p>
<pre class="moz-signature" cols="72">--
*-----------------------------+----------------------------------------*
| PD Dr. Burkhard Schmidt | Email: <a class="moz-txt-link-abbreviated" href="mailto:bur...@wi...">bur...@wi...</a> |
| Weierstraß-Institut | Phone: +49 30 20372 536 |
| Mohrenstr. 39, 10117 Berlin | <a class="moz-txt-link-abbreviated" href="http://www.wias-berlin.de">www.wias-berlin.de</a> & <a class="moz-txt-link-abbreviated" href="http://www.mardi4nfdi.de">www.mardi4nfdi.de</a> |
*-----------------------------+----------------------------------------*
</pre>
</body>
</html>
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|
From: Ulf L. <ul...@wa...> - 2023-04-11 13:37:45
|
Hi everyone, after far too much time, I finally managed to assemble a new release of the C++/Python version. A more detailed writeup of the changes can be found here: https://sourceforge.net/p/wavepacket/cpp/blog/2023/04/wavepacket-035-released/ The main changes: * Support for setting up a Lindblad equation in the system Hamiltonian's eigenstate basis. The whole mechanism is used in the updated demo MolVibration/OH/3. * Upgraded build to make it more robust, updated dependencies etc. * Breaking changes to several names to make them more consistent and less awkward. * some smaller goodies such as Lorentzian functions, rectangular pulses with soft turn-on, orthonormalization of a set of states. Ulf |
|
From: Burkhard S. <bur...@fu...> - 2023-03-02 09:44:34
|
Dear friends of the Matlab version of WavePacket, this is to announce the release of version 7.1.0 ([Git hash value 5e104a9d...](https://sourceforge.net/p/wavepacket/matlab/git/ci/5e104a9d1ea88a370c25cd95b2a877740e190198/)) which provides a number of minor fixes and useful extensions as detailed in the following list of tickets: * [#232](https://sourceforge.net/p/wavepacket/matlab/tickets/232/): Iso-surface plots for 3D-wavefunctions * [#276](https://sourceforge.net/p/wavepacket/matlab/tickets/276/): Auto-detect Git version hash value * [#277](https://sourceforge.net/p/wavepacket/matlab/tickets/277/): Symmetric Euler scheme * [#278](https://sourceforge.net/p/wavepacket/matlab/tickets/278/): Components of electric field * [#280](https://sourceforge.net/p/wavepacket/matlab/tickets/280/): Code for Lyapunov solver * [#281](https://sourceforge.net/p/wavepacket/matlab/tickets/281/): Sparsity and cutoff in qm_bound * [#283](https://sourceforge.net/p/wavepacket/matlab/tickets/283/): Empty potentials, dipoles, etc ... * [#285](https://sourceforge.net/p/wavepacket/matlab/tickets/285/): Settable initial momenta * [#286](https://sourceforge.net/p/wavepacket/matlab/tickets/286/): Convergence in imaginary time Note that our work on [#278](https://sourceforge.net/p/wavepacket/matlab/tickets/278/) now allows for an arbitrary number of polarization directions, i.e. an arbitrary number of components of E-field vectors and dipole moments as well as polarizabilities. Unfortunately, this leads to a tiny **backward incompatibility**: Now the E-field amplitude must be given as a scalar or a row(!) vector; previously a polar represention in 2-D (amplitude and polarization angle) was used. Another minor backward incompatibility is due to renaming class +efi.inter → +efi.interp, for consistency with classes 'interp' in package folders +pot, +dip, etc. Best regards from Berlin/Germany Burkhard -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email:bur...@fu... | | Freie Universitaet Berlin | Web site:https://www.qcmd.info | *----------------------------+----------------------------------------* |
|
From: Burkhard S. <bur...@fu...> - 2022-06-01 09:19:15
|
Dear friends of the Matlab version of WavePacket, this is to announce the release of version 7 (Git hash value 9acbbb88... <https://sourceforge.net/p/wavepacket/matlab/git/ci/9acbbb8834286b471484c7760dadd4c0198d5315/>) of WavePacket which is the first version also running reasonably under Octave, although a bit slower than in Matlab. For a detailed list of remaining problems and restrictions, see our blog post of May 17 <https://sourceforge.net/p/wavepacket/matlab/blog/2022/05/first-octave-version-ready-for-release/>. To circumvent the minor incompatibilities of Matlab and Octave, we had to implement a substantial number of code changes, mainly in the graphics section, all of them being of minor character. Even though most of these modifications in Version 7.0 are under the hood, a few of them will also be visible externally, leading to minor issues with *backward incompatibility *of the initialization (normally provided through self-written Matlab function /qm_init.m/ <https://sourceforge.net/p/wavepacket/matlab/wiki/Reference.Programs.qm_init/>. Those changes were unavoidable because a few name clashes occurred, i.e. namespaces (Matlab source folders whose names begin with +) cause problems because they are interpreted by Octave as function names. * +grid --> +dof (grid parameters for each degree of freedom) * +log --> +prt (print output, to console and log file in parallel) * +exp --> +obs (expectation values and uncertainties of observables) Best regards from Berlin/Germany Burkhard -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email:bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | Web pages:www.qcmd.info | *----------------------------+----------------------------------------* |
|
From: Ulf L. <ul...@wa...> - 2022-01-11 20:18:31
|
Hello, not quite punctual for the new year, there is a new release of the C++ version of Wavepacket, leaning also more and more towards Python. The main new features are: * There is now a much simpler approach to build Wavepacket with a virtual machine. Install two programs (Vagrant + Virtualbox), modify a config file, open a console, type three to four commands, and you can execute Wavepacket Python code in your Web browser. For more details, see README_VirtualMachine in the root directory. Needs some more polishing, but should be reasonably plug&play. * Plotting in Python was improved considerably. Plots are still limited to one dimension right now, but you can set the units to use for coordinates, energies etc., and it is possible to save the plots as animations. * Added exponentiation of operators. This feature is still in its infancy, but at least basic functionality for certain operators is there. This will allow absorbing boundaries for the efficient Chebychev propagators or the split operator method. I also removed some temporaries to speed up the Chebychev propagators, and did some cleanup that will help with a Windows release. Enjoy the release, Ulf |
|
From: Ulf L. <ul...@wa...> - 2021-08-08 11:58:01
|
Hello everyone, I just released the next version 0.3.3 of the C++/Python version of Wavepacket. This package has actually been ready for over a month, but I tried another time to create a Windows package. This turned out to be another slightly less unsuccessful attempt than the previous ones, so the next release will feature an easy-to-setup Virtual machine instead to make this project accessible to Windows users. This version features two major improvements towards the goal of being more usable: 1. The Python interface got a plotting observer. There is now an Observer (written in Python and used in the C++ code) that utilizes Python's matplotlib to plot the wavefunction on the screen. This is currently not that impressive because it works only for one-dimensional wave functions . However, with the technological barriers now overcome, you can expect more plotting options for the Python interface in the future. See the DoubleWell Python demo for an example. 2. The operator hierarchy has been rectified a little. This may give a minor speed boost in certain situations, because real-valued and complex-valued operators are now disentangled and because real algebra is faster than complex algebra. The main gain for me, however, is that it should be easier to reason about most operators in code, which is a prerequisite for things like better optimization of operators, or the split-operator scheme Besides these two major improvements there have been a couple of smaller usability or special-usage improvements. The most noticable: * Removed the OdeRelax propagator, since it should be always slower than the Chebychev relaxation; the latter can also propagate in negative imaginary time now. * Diagonalization always returns explicitly real-valued results. * You no longer need to construct a projection operator to project() onto a coupled channel; you can now simply give the index of the coupled channel. * Most Python functions no longer need casting between Numpy arrays and the C++ tensors. * ProjectionND can take a state as input to project onto, not a tensor + grid (which defines a State) Regards, Ulf |
|
From: Ulf L. <ul...@wa...> - 2021-01-26 20:47:53
|
Hi, I just uploaded the packages for version 0.3.2 of the C++/Python variant of Wavepacket. This took a bit longer than the usual release cycle due to some side projects like trying out Wavepacket on Octave. Anyway, the main focus right now is still doing a lot of breaking changes now to end up with a stable API, adding functionality of the Matlab version, and getting a Windows build. The main changes: * Made the Python interface part of the CMake build. Instead of yet another loop, you "only" need to toggle a flag in the CMake build process, and the Python interface is built and installed as part of the whole Wavepacket package. See the Readme for details. Besides being somewhat easier for the user, this should make the upcoming Windows porting way easier. * Introduced a new class "State" to hide wavefunction details. This has two advantages. First, with the addition of some convenience functions, an average user without complex potentials and such should never have to deal with tensors directly anymore, only with States. Second, since the state itself has a pointer to the grid, many functions no longer need this pointer as extra parameter, relieving you of some bookkeeping. * Some renaming Most importantly, renamed one-dimensional grids from "Grid" to "Dof", and the multidimensional grid from "Representation" to "Grid". The class names and their use in the documentation (or common language) did not coincide, so I thought now would be not too late to switch. * Some extra functionality. Added a helper function to make relaxation (imaginary-time propagation) for getting the ground state and low excited states easier. This comes with a demo (MolVibration/H3+) and excessive description. Also added a Prohection1D operator to project onto a one-dimensional wavefunction, i.e., to integrate along a single degree of freedom only. I guess an appropriate closing remark would be: Enjoy and stay healthy. Ulf |
|
From: Ulf L. <ul...@wa...> - 2020-07-30 22:33:33
|
Hello everyone,
I assembled a new release for the C++ version that may deserve some
comments.
After a discussion with Burkhard, we identified Matlab as a problem;
many people do not have access to it, e.g., for classroom teaching. As
a consequence, we will slowly investigate porting to GNU Octave (or
rather refactoring the Matlab version to also run under Octave). I will
also focus the C++ development to provide most functionality of the
Matlab version. With the Python interface, and adding a Windows build,
this should be another alternative.
The first release in this direction ended up with a strong focus on
refactoring.
* Improved the build
Dropped some dependencies, automatically downloaded others, improved
CMake code. With some more tweaks, this should make a soon-ish Windows
build way easier, though I am not quite there yet.
* Removed Manipulator class
This class held functions whose implementations differ between
wavefunctions and densities (such calculating the trace). It was a
poor class, so it was now split into a collection of functions. Added
some functionality like applying a projection or calculating the
standard deviation of an operator.
* Gutted (1D) grid classes.
Grid classes now only contain the DVR grid points, values associated
with the FBR (e.g., momenta for PlaneWaveGrid) weights, and create a
default DVR <-> FBR transformation. These transformations are
encapsulated in new Transformation classes. The main gain here is
that a whole class of operators (diagonal in the FBR) can be
identified, which should come in handy when I try to exponentiate
them.
* Finally, there are some smaller additions, fixes etc.
- new operators Interval1D and TaylorSeries1D
- rectangular electric field envelopes
- new initial states PlaneWave and SphericalHarmonic
- some fixes in the logging output (state was not normalized
always before calculating expectation values)
Ulf
|
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From: Burkhard S. <bur...@fu...> - 2020-03-05 15:57:03
|
Dear users of the Matlab version of WavePacket, this message is to notify you that we have just released version 6.1.2 of our software package. This version (Git hash value68162c4c... <https://sourceforge.net/p/wavepacket/matlab/git/ci/68162c4c33b0b2eab1b5460c4793a44b90b2eebb/>) is mainly a maintenance release, but it also serves to provide a few minor fixes and/or extensions: * Most notably there is an improved treatment of non-existing pot|amo|sbc|nip|dip|pol function entries in the respective Matlab cell vectors or cell arrays. By setting up dummy classdef's "pot.empty.m," etc, it is now much easier to find out whether a certain function exists or not. Note, however, that a few problems with the dia→adi transformation are still unsolved, see also ticket #233 <https://sourceforge.net/p/wavepacket/matlab/tickets/233/>. * Among others, the above changes also serve to fix a non-trivial bug that, however, occurred ONLY if vanishing potentials "free particle" are involved AND if external electric pulses are used AND if more than one time step is to be calculated. That bug affected two things: Wrong graphical representation of field-dressed potentials, wrong calculation of expectation value field-dressed potentials, in both cases too large by a factor of two. Note, however, that the propagations as such were always (and still are!) correct. * Adding new demonstration examples for electronic dynamics, namey ICD (interatomic Coulombic decay) and ICEC (together with Manuel F. Pont from UNC, Argentina). * Adding trajectory and/or surface hopping simulations to several of the demonstration examples. * Extending the potential energy classdef for a chain of harmonic oscillators: Now also including two different electron-phonon coupling models. * Adding possibility for 2D-reduced density representations; up to now for two, four, or six degrees of freedom. For more information, visit the SourceForge website at https://sourceforge.net/projects/matlab.wavepacket.p/ With kind regards from Berlin/Germany Burkhard Schmidt -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email: bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn | *----------------------------+----------------------------------------* |
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From: Ulf L. <ul...@wa...> - 2019-12-30 21:45:07
|
Hello everyone, I hereby announce the release of version 0.3 of the C++ version of Wavepacket. It got delayed by two months because I tried a Windows compilation, but this became more involved / difficult, so I finally gave up for now and released. Anyway, the major new features: * Complete Python interface. Each relevant class has an equivalent in Python, so you can now write the programs as Python scripts. All demos also got an equivalent Python script. * Cleanup of the initial states The StateBuilder class was just a bracket around some functions. Broke it down into the simple functions and added some more functions (random wavefunctions, unit density operators and such). * Bug fix: Plotting and outputting wave function was incorrect It included some grid weights. Also the usual minor issues and bugfixes, for example I named similar parameters equally. After discussion with Burkhard, I would focus on implementing most functionality of the Matlab version, so that people without Matlab have a useful alternative. Also, I want to get something working under Windows. Happy New Year soon, Ulf |
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From: Burkhard S. <bur...@fu...> - 2019-09-05 08:36:09
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Dear users of the Matlab version of WavePacket, this message is to notify you that we have just released version 6.1.1 of our software package. This version (Git hash value e2f9cd54... <https://sourceforge.net/p/wavepacket/matlab/git/ci/e2f9cd54f68b49236bf207fb005f38b34b7d1831/>) is mainly a maintenance release, but it also serves to provide a few minor extensions: * The Chebychev propagator has been modified such that in "relaxation" simulations (propagations in imaginary time) also excited states can be calculated. Note that this approach is usually restricted to the lowest few excited states before the method will eventually become unstable * Added/modified a few examples to demonstrate the calculation of excited states by "relaxation" simulations (propagations in imaginary time) * Added a potential energy classdef for a chain of harmonic oscillators (model for phonons in 1D) For more information, visit the SourceForge website at https://sourceforge.net/projects/matlab.wavepacket.p/ With kind regards from Berlin/Germany Burkhard Schmidt -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email: bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn | *----------------------------+----------------------------------------* |
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From: Burkhard S. <bur...@fu...> - 2019-08-01 09:04:14
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Dear users of the Matlab version of WavePacket, this message is to notify you that we have just released version 6.1.0 of our software package. This version (Git hash value 9c8534e0... <https://sourceforge.net/p/wavepacket/matlab/git/ci/9c8534e05e1465162a055d177e66ed4da33be90e/>) further extends the object-oriented concepts introduced with version 6.0.x along the following lines: * Now the function 'qm_propa' propagates not only objects of class 'wave' (wavefunctions represented on grids) and class 'traj' (densities sampled by bundles of classical trajectories) but also objects of class 'ket' (quantum state vectors in energy representation) and class 'rho' (quantum density matrices in energy representation) which has made the function 'qm_control' obsolete. * Nowe there are also (2D and 3D) bar graphs available to visualize propagations of objects of class 'ket' or class 'rho', respectively. * Now also the functions for model order reduction ('qm_matrix', 'qm_balance', 'qm_truncate', 'qm_H2model') work with objects of class 'ket' and/or class 'rho' . * Now also the function for optimal control ('qm_optimal') works with objects of class 'ket' and/or class 'rho'. (A generalized version that also works with objects of class 'wave' would be desirable but is certainly not easy to realize.) * Now the three main classes for surface hopping ('mssh', 'fssh', 'sssh') inherit from superclass 'traj' and partly also from each other. * Now there is also a SSSH version available that used gradient descent (GD) to exactly determine the loci of the minimal energy gap condition. For more information, visit the SourceForge website at https://sourceforge.net/projects/matlab.wavepacket.p/ With kind regards from Berlin/Germany Burkhard Schmidt -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email: bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn | *----------------------------+----------------------------------------* |
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From: Burkhard S. <bur...@fu...> - 2019-05-07 08:13:59
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Dear users of the Matlab version of WavePacket, this message is to notify you that we have just released version 6.0.3 of our software package. This version (Git hash value 70ae1cee... <https://sourceforge.net/p/wavepacket/matlab/git/ci/70ae1ceeee7d7ff05cda5c77fa9ec89cbc063007/>) is mainly a maintenance release, serving to provide a few rather minor extensions. Among others, we added reduced density representations of wavefunctions for n_dim=6, and we changed qm_bound to avoid saving unnecessary, large matrices to data file. Hence, this version can routinely solve time-dependent Schrödinger equations up to six dimensions and time-independent Schrödinger equations up to three dimensions on a standard office PC. For more information, visit the SourceForge website at https://sourceforge.net/projects/matlab.wavepacket.p/ With kind regards from Berlin/Germany Burkhard Schmidt -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email:bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn | *----------------------------+----------------------------------------* |
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From: Ulf L. <ul...@wa...> - 2019-04-28 15:52:22
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Hello everyone, I just released the next C++-version of WavePacket. The main highlights: * renamed some key classes to disentangle the concept "operator" from "expression/equation/Liouvillian". The new naming system is hopefully much more intuitive. For a deeper explanation, see the blog entry https://sourceforge.net/p/wavepacket/cpp/blog/2019/03/naming-the-components-of-equations/ * 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 of new demos * highlighted demo that explains how to setup thermal states (propagation in imaginary time, random wave functions etc.). See https://wavepacket.sourceforge.net/cpp-doc/0.2.4/demo_thermal.xhtml. * 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 Ulf |
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From: Burkhard S. <bur...@fu...> - 2019-03-25 09:14:18
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Dear all, this message is intended to announce that the new version 6.0.2 is now available. That version (Git hash value a2be329... <https://sourceforge.net/p/wavepacket/matlab/git/ci/a2be329bc5687ee06f4ba1b59e4154a3457d52d9/tree/>) is mainly a maintenance release, serving to fix a few rather minor bugs. Among others, we fixed some inconsistencies in qm_bound (n_dim>1, n_eqs>1, symmetries), and improved the vibronic coupling Hamiltonian (file: +pot/vibronic.m). Further, we added a classdef for (conditionally exact, quasi-exact) stationary states of a generalized planar pendulum, to be used as initial wavefunctions (file: +init/pendulum2). Best regards from Berlin Burkhard -- *----------------------------+----------------------------------------* | PD Dr. Burkhard Schmidt | Email: bur...@fu... | | Freie Universitaet Berlin | Phone: (+49) 30 / 838 - 51 382 | | Institute of Mathematics | (+49) 30 / 838 - 75 415 (secr.) | | Arnimallee 6, 14195 Berlin | sites.google.com/site/quantclassmoldyn | *----------------------------+----------------------------------------* |
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From: Ulf L. <ul...@wa...> - 2018-12-24 17:09:41
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Hello everyone, all planned features are done, all tests and various checks are fine, and a hypothetical person keeps the underage people busy and happy. Time to release the next version. The 2018 Christmas release (aka C++-version 0.2.3) features three major improvements: * The python interface progresses slowly but steadily. I managed to finally define a potential and initial wave function in a python function and feed it to the C++ code for simulation. With that, there should be workable technical solutions for all potential issues. Now we can slowly hang some meat onto the skeleton. * Added a function simplifyOperator() to speed up propagation. Currently, it essentially combines products or sums of potentials into a single potential, thereby reducing the amount of required operations. This is especially relevant for multiple electronic states, where the potentials are rather complex constructs. Some converted demo examples suggest a speedup of about 20%. * Added a rather complex pump-probe demo example. (FemtoChemistry/Interferometry) I should point out that this was a user request that is hereby fulfilled. While not a particular advancement in itself, it led to a host of other changes along the way. A list of the minor changes: * added the concept of "filters" after propagation time steps, and a normalization filter that renormalizes the wave function during relaxation * when interpolating, you can list the units of the input data for automatic unit conversion * added an initial state generator that wraps around a tensor * There is now an updated, 64-bit build image * various cleanups behind the scenes Merry Christmas, Ulf |
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From: Ulf L. <ul...@wa...> - 2018-12-20 20:53:47
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Hello everyone,
after 1.5 years, Burkhard has finished the next major Matlab version.
The changes match the time scale. From the original announcement:
This version (Git hash value 3ce026a...) of WavePacket features major
code extensions for fully classical as well as quantum-classical (e.g.
surface hopping trajectory) propagations. Thus, it is now possible to
compare fully quantum versus quantum-classical versus fully classical
dynamics for exactly the same physical system (kinetic and potential
energy, initial conditions, time stepping, etc.), specified by the same
initialization file qm_init.m.
[Since the rest looks much prettier on the web, I cut here].
* Full announcement with feature description and examples:
https://sourceforge.net/p/wavepacket/matlab/wiki/About.News.Main/#version-600-released-20-dec-2018
* Download:
https://sourceforge.net/projects/matlab.wavepacket.p/files/6.0.0/
Ulf
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From: Ulf L. <ul...@wa...> - 2018-09-18 19:53:47
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Burkhard wants to take care of the proper reply, so I only focus on one issue. On Mon, 17 Sep 2018 21:05:13 +0000 (UTC) sahas kn <sa...@in...> wrote: > Besides, I would appreciate if the interferometry > example in matlab version is ported to c++ version. Feedback is sufficiently rare that it gets extra attention: https://sourceforge.net/p/wavepacket/cpp/tickets/135/ This should be delivered with the next version. Ulf |
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From: sahas kn <sa...@in...> - 2018-09-17 21:23:47
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<html><head></head><body><div>Dear wavepacket developer,</div><div> </div><div>I ran the interferometry examples from matlab snapshot version (not yet released) and got the error message as:</div><div> </div><div>"</div><div>Undefined function 'V' for input arguments of type 'struct'.<br><br>Error in pot.eval_grid (line 106)<br> potentials{m,n}.dvr = V(potentials{m,n}, space.dvr);</div><div> </div><div>Error in ham.init (line 94)<br> pot.eval_grid( hamilt.pot, state );<br><br>Error in qm_propa (line 34)<br>ham.init (state);<br><br>Error in qm_run (line 12)<br>qm_propa(state);<br><br><br>Error in run (line 86)<br>evalin('caller', [script ';']);</div><div>"</div><div>In linux version with opengl rendering, using released version, I was getting error in moviewriter but with the latest version, the moviewriter worked.</div><div> </div><div>Besides, I would appreciate if the interferometry example in matlab version is ported to c++ version.</div><div> </div><div>Also, I want to know that prearing initital wavefunction in terms of array/matrix as linear sum of eigenstates of ground state(1st state) like a0 V0 + a1 V1 where Vi is the vibration wavefunction of the potential in place of gaussian state is fine. </div><div> </div><div> </div></body></html>
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From: Ulf L. <ul...@wa...> - 2018-08-19 17:13:29
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Hi, I just released version 0.2.2 of the C++ branch of WavePacket. The main new features for users are: * Literal suffixes that allow input in arbitrary (supported) units. You can write now something like "mass = 16.2_amu", and no longer need to convert into atomic units yourself. All units available in the Matlab version are supported right now. * A new operator to simplify the setup of a laser field. Most lasers have the form "E(t) = E0(t) * cos(omega*t + phi)". Using the new OscillatingField operator primitive, you can directly express this with a single line. The envelope E0(t) is a functor here, so arbitrary user-defined functions are supported besides the implemented sin^2 and Gaussian envelopes. * Faster compilation I removed or hid external references, which significantly speeds up the compilation of WavePacket itself (20% or so), but also user programs. In addition there is an advanced compile time option to use precompiled headers, which speeds up WavePacket compilation by another 20-30%. More can be expected after release 0.2.3. * Prototype of a python interface To simplify installation, also for Windows, I would like to offer binary packages, which is a bit tricky for technical reasons. As a step in this direction, I want to implement an interface to Python, so that WavePacket C++ + Python can be distributed in a plug&play package. A first prototype of such an interface has been implemented. It is not useful yet, but works at least for the free particle demo and demonstrates (to me) that the interface is possible with reasonable effort. More functionality will come with the next releases. Ulf |
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From: Ulf L. <ul...@wa...> - 2018-04-03 21:49:25
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Hi, the latest C++-version of WavePacket has just been released. Main changes for the end user: * Creating an own program should now be simpler with a helper script (see the online-documentation for a tutorial) * Added a HarmonicOscillatorFactory to simplify the setup of harmonic problems; in particular, creating ladder operators should be easier. * Added the Matlab version's MolVibration/OH/1 demo (laser vibrational excitation of a Morse oscillator), this also includes the Mecke dipole operator * The RedfieldFactory has been cleaned up; this is not as useful as it could be because it still needs bath correlation functions, which seem rather sparsely used. There was also some internal work not directly useful for the end user: - demos are used as regression tests - removed some dependencies on boost by encapsulating pi - tried out source code checkers and fixed minor issues uncovered by them I would again remind everyone that any feedback is appreciated, and every feature request treated with priority. Ulf |
