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From: Burkhard Schmidt <burkhard.schmidt@fu...>  20170530 13:35:58

Dear WavePacket users, this is to inform you that version 5.3.0 has been released today (May 30, 2017). This version (SVN revision 2228 <http://sourceforge.net/p/wavepacket/matlab/svn/2228>;) contains a few extensions and revisions, mainly in the setup (qm_matrix.m and qm_abncd.m) of TDSE/LvNE simulations as well as in the (optimal) control functions (qm_control.m and qm_optimal.m) of the WavePacket program package. Among others there are the following changes * Allowing for more than one additional multiplicative operator (AMO); optionally label them, with the labels appearing in figure legend * More flexible choice of control targets: AMOs or populations; the latter ones to be calculated from projectors or overlaps * Several new demo examples, with emphasis on optimal control * In the few places where WavePacket already uses classes and objects: Switched to Matlab's "new" syntax introduced with version R2008a * Masses of most important isotopes of important atom types available in structure 'atomic' For a more detailed description of the changes, see also the Ticket tool <https://sourceforge.net/p/wavepacket/matlab/tickets/milestone/Version%205.3.0>;. *Warning*: For the first time after several years, there are minor issues with *backward incompatibility*: For more information, see the News section <https://sourceforge.net/p/wavepacket/matlab/wiki/About.News.Main/>; of our WavePacket (Matlab) wiki. This version runs flawlessly for all of our demo examples <https://sourceforge.net/p/wavepacket/wiki/Demos.Main/>; with Matlab R2016b under Windows 7. Should you encounter problems with other Matlab versions and/or other operating systems, please don't hesitate to contact us. With kind regards from Berlin/Germany Burkhard Schmidt  *+*  PD Dr. Burkhard Schmidt  Mailto:burkhard.schmidt@...   Freie Universitaet Berlin  sites.google.com/site/quantclassmoldyn   Institute for Mathematics  Phone : (+49) 30 / 838  51 382   Arnimallee 6  (+49) 30 / 838  75 048 (sec.)   D14195 BerlinDahlem  Fax : (+49) 30 / 838  475 367  *+* 
From: Ulf Lorenz <ulf@wa...>  20170529 20:58:08

Hi, originally, this release was planned later and with different features. However, I got sidetracked by a user request, and when porting some demos from the Matlab version, the result felt crude without additional support classes. So, here is a smaller release, version 0.1.4. Major new features: * support for rotational problems  added a grid for a spherical harmonics expansion  added rotational kinetic energy operator (L^2)  added FBR eigenstates as initial wave function (here: spherical harmonics) * support for convenient calculation and output of expectation values  added an ExpectationValueObserver that calculates the expectation value of a given operator during a propagation  added functions to write out a tensor (e.g., expectation values) to an Ascii file * added two new demos to demonstrate the new features; see http://wavepacket.sourceforge.net/cppdoc/current/demo_expectationvals.xhtml * a few minor tweaks and fixes Note that there are some compatibility issues, mainly because I renamed a few classes for consistency. See the NEWS file for the detailed listing. Ulf 
From: Ulf Lorenz <ulf@wa...>  20170316 21:36:55

Hi, and another smaller release this time. Three issues have been done: * A class to conveniently get input parameters from the command line or from a configuration file has been added (including a demo and documentation) * Various classes (grid, operators, initial wave functions) have been added to do a close coupling calculation (aka multiple electronic states). Everything that works with one channel should also work with multiple channels out of the box. Added a demo and a tutorial. * Tutorial improvements. In particular a new tutorial on how to solve the timeindependent Schroedinger equation. The downloads are available under https://sourceforge.net/projects/cpp.wavepacket.p/files/releases/0.1.3/ If you want to browse the documentation to get a first impression, the online documentation can be found under http://wavepacket.sourceforge.net/cppdoc/current/index.xhtml Ulf 
From: Ulf Lorenz <ulf@wa...>  20170313 21:26:04

Hi, due to Burkhard experiencing some technical issues, I am announcing the current release of the Matlab version and with considerable delay. Notable changes: * Adding polarizabilities to account for 2<sup>nd</sup> order (induced dipole) interaction between quantum system and external electric field * Using unit conversions (between atomic and SI units) throughout the demo examples * Adding new demo example: Razavy potential (conditionally quasiexactly solvable) * Adding new demo example: Generalized pendulum (conditionally quasiexactly solvable) * Adding spherical harmonics (~ associated Legendre polynomials) to the choice of initial wavefunctions Minor tweaks of graphical output Ulf 
From: Ulf Lorenz <ulf@wa...>  20170128 19:06:33

Hi, a new version of Wavepacket has been released. 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 nonFFT grids. Ulf 
From: Ulf Lorenz <ulf@wa...>  20161229 00:12:31

Hi, I just assembled another release for the C++ version of WavePacket. Version 0.1.2 deviates a bit from the earlier releases in that I focused more on usage improvements. * documentation improvements The tutorials have been moved from the wiki to the code and expanded considerably. There are still edges and poorly documented capabilities, but the overall documentation should be much better. * using CMake for building CMake is a meta build system. In the short run, it makes the usage more cumbersome, because you need an additional step for compilation your programs. In the long run, I would like to reap some available benefits, such as allowing outofthebox compilation of dependencies (tensor library) and possibly Windows ports. * added a solver for the timeindependent Schroedinger equation Nothing fancy, just a convenience wrapper around the corresponding LAPACK function. * improved Chebychev propagator For not too complicated cases, the propagator can now autodetermine an upper limit for the operator spectrum, requiring less setup. Note that you need a new image if you use a virtual machine for the installation. Ulf 
From: Ulf Lorenz <ulf@wa...>  20160912 20:42:44

Hi, it has recently been brought to my attention that for some reason, the virtual machine image to easily compile the C++ version was completely broken. While trying to fix this, it also turned out that a library that we depended on (googletest) essentially had its history and old downloads eradicated. The freshly released version 0.1.1b fixes this problem and provides sane defaults for the current googletest package. It also fixes a potential linking problem leading to segfaulting tests, but has no new uservisible features. A new virtual machine image has also been prepared and can be downloaded. Along the way, I would like to point out that if anyone of you does use this VM image and gets errors, this should not happen and will be corrected immediately on notice. Ulf 
From: Ulf Lorenz <ulf@wa...>  20160611 12:18:18

Hi, for various reasons, this got looked over, so I take the liberty of announcing the new Matlab version of Wavepacket with some delay. From the release announcement: Version 5.2.0 released on 27May2016 (SVN revision 1639) contains minor revisions in 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 groundbreaking 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. Ulf 
From: Ulf Lorenz <ulf@wa...>  20160604 20:42:12

Hello everyone, it took quite a bit longer than expected, but version 0.1.1 is finally out. Noteworthy main changes are an extended use of functors and a mostly redesigned propagator interface with Chebychev polynomial propagators. Feel free to have a look at the code. I hope you like it. Ulf The full changelog:  new acceptance test:  usage of electric fields of custom shape  relaxation of a density operator to thermal equilibrium and subsequent propagation  new demos:  free particle  2D harmonic oscillator  basic tutorial (Wiki on sourceforge page)  Major propagator refactoring:  split into primitives to propagate one time step and Propagator, which deals with logging etc.  Joined propagation of single and multiple states and simplified the latter  separate primitives for real and imaginary time; simplified use of the latter  Chebychev propagator in real and imaginary time  added functors (functionlike objects)  interpolation as functor  product wave function built from functors yielding 1D wave functions  1D potential operators build the potential with functors  merged DensityManipulator and WavefunctionManipulator into a single class  implemented an own exception hierarchy; not complete  upgraded build process  require more recent version of boost; this drops one dependency  by default, all tests are built into a single executable  minor fixes and improvements here and there 
From: Vinu V Namboodiri <namboory@gm...>  20150915 10:53:49

Hi I just downloaded wavepacket version 5.1. When I try to run the demo I get the following error Undefined function or method 'VideoWriter' for input arguments of type 'char'. Error in ==> psi at 136 writerObj = VideoWriter (VideoFilename, 'MPEG4'); The matlab version I use is 2010a and I learned that the VideoWriter function is available from 2010b onwards. Is there any workaround ? Best Regards Vinu 
From: Ulf Lorenz <ulf.lorenz@un...>  20141203 10:59:01

Hi, after about 1.5 years, it is time for a new maintenance release of Wavepacket. This version 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 interpolationbased H2model reduction (courtesy by P. Benner, T. Breiten from MPI Magdeburg). There have also been some minor cleanups, fixing and improvements. In parallel, a lot of work has been invested to improve the Wikis so that they are in sync with the Matlab code. Note that the downloads have moved to the corresponding subproject pages. You can download the new version from http://sourceforge.net/projects/matlab.wavepacket.p/files/5.0.0/ This version runs flawlessly for all of our demo examples with Matlab R2013a under Windows7. Should you encounter problems with other Matlab versions and/or other operating systems, please don't hesitate to contact us. Ulf 
From: Ulf Lorenz <ulf@wa...>  20141118 21:28:26

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:  SpinBoson 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 onedimensional 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  timedependent 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 
From: Ulf Lorenz <ulf@wa...>  20140413 18:36:32

Hello everyone, I herbey present the next alpha version of the C++ rewrite of Wavepacket. One of the features that we always wanted for the mythical WavePacket 5 was transparent handling of density operators. This was difficult with the current Matlab's code structures, and is now fully supported by the C++ port. There are still many rough edges, starting with the installation, going over the setup of the initial wave packet to the inefficient operator arithmetic, but by changing a few lines of code (~3), you can now convert every wave function propagation into an equivalent density operator propagation, and this feature is meant to stay. For completeness, the changelog:  new working acceptance tests:  Harmonic oscillator with Lindblad dissipation  Density propagation and Wavefunction propagation give same result  added a builder to set up density operators as direct product states  completely reworked how operators work; there is now a primitive that knows what to do with various objects and a highlevel operator that determines the actual action (commute with a density operator or apply to a wavefunction)  added a bunch of new operators:  CommutatorOperator, LindbladLiouvillian as highlevel operators  ConstantOperator, TensorOperator as primitives  added class to simplify transformation of wavefunctions/density operators between the various representation (DVR, FBR, DVR with weights)  added Makefile target and structure for doxygen documentation  slightly simplified the Makefile configuration; fixed a few linker issues  shifted a few files, beautification and simplification of the code/tests etc. Ulf 
From: Ulf Lorenz <ulf@wa...>  20131027 10:03:51

Hi, I just assembled another development version for the C++branch of Wavepacket. It is still far from featurecomplete and a pain to build outside of a Unix environment, though. Download: https://sourceforge.net/projects/wavepacket/files/C%2B%2B%20(experimental)/0.0.2/ Changes:  implemented multidimensional grids  introduced weighted DVR as new representation; this obsoletes the direct exposure of the DVR weights  a couple of new operators: harmonic oscillator, momentum operator, coordinate operator  added addition and summation of operators  added a wave function builder that generates a Gaussian initial state and can build a tensor product of onedimensional wave functions  an acceptance test of a coherent state in a 2D harmonic oscillator The next target will be density operator propagation with a Lindblad dissipative term. Ulf 
From: Ulf Lorenz <ulf@wa...>  20130913 20:04:42

Hi, since it is more fun and faster to have multiple hands available for coding, I would hereby announce that I am also looking for people that want to contribute to the C++ branch of WavePacket. Requirements:  You should know the basics of Wavepacket propagation  You should have some working knowledge of C++ or the necessary dedication to learn it  You should have some working knowledge of objectoriented programming  You should be willing to follow the workflow, which is mostly pairwise discussion/design of the code, and the use of testdriven development If you want to know more about the project, you can start by browsing the wiki at http://sourceforge.net/p/wavepacket/cpp/wiki/Home/ and continue with sending me emails, which I will happily answer. If you are interested, you may also just contact me. Ulf 
From: Ulf Lorenz <ulf@wa...>  20130913 19:58:49

Hi, a while ago, I collected all the things that WavePacket should be able to do, but which require a considerable rewrite, and started working on a C++ toolkit version of WavePacket. This has now reached a stage where it can be published. Version 0.0.1 features welldocumented and thoroughly tested code at the expense of tough requirements of bleeding edge libraries and compilers. It also can only calculate a onedimensional free particle as of now. If you want to have a look at the code so far, you can download it from http://sf.net/projects/wavepacket/files/C%2B%2B (experimental)/0.0.1/ Further information on the how and why of this subproject can be found at http://sourceforge.net/p/wavepacket/cpp/wiki/Home/ Ulf 
From: Burkhard Schmidt <Burkhard.Schmidt@fu...>  20130307 15:56:38

Dear all, this email is to announce the release of Version 4.9.0 of the WavePacket software (06Mar2013), which is a MatLab program package for simulating quantummechanical wavepacket propagation/dynamics, optionally interacting with electric fields, and with animated graphics. Being highly versatile, it can be used mainly in (photoinduced) physics and chemistry. For further information, see our project at the SF website https://sourceforge.net/projects/wavepacket In addition to the longstanding PDE based solvers for timeindependent (qm_bound) and timedependent (qm_propa) Schroedinger equations, this version now 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 Matlab function qm_matrix which can be run for TDSE or LvNE setting for closed or open quantum systems, respectively. In addition, from now on we are using function packages (subdirectories whose name begins with +) such as to organize the source code directory in a convenient and efficient manner. Finally we would also point out the changes associated with the introduction of the Allura GUI used to manage software projects at SF.net. From now on, there will be a Wiki and a Tracker, describing our WavePacket software and coordinating its further development, respectively. Best regards from Berlin/Germany Burkhard  *+*  PD Dr. Burkhard Schmidt  Mailto:burkhard.schmidt@...   Freie Universitaet Berlin  HTTP://page.mi.fuberlin.de/bsch63   Institute for Mathematics  Phone : (+49) 30 / 838  75 369   Arnimallee 6  (+49) 30 / 838  75 367 (secr)   D14195 BerlinDahlem  Fax : (+49) 30 / 838  75 412  *+* 
From: Ulf Lorenz <ulf@wa...>  20121011 19:21:44

On Thu, 11 Oct 2012 09:29:08 +0330 "M.J.Jenabi" <ahjenabi@...> wrote: > In The Name of God, The Compassionate, The Merciful > > Dear Professors Although far from being professor, I would just feel responsible for answering... > I am a PhD student at the Department of Quantum Chemistry of Isfahan > University( IRAN). Excuse me for harassment No problem, that is what this mailing list is for. > I have two questions: > > 1. Is this program used to transfer the electron wave packet > Or just for the nuclear wave packet Typically, you would calculate the nuclear wave packet, but if you have a potential available and use some singleelectron approximation, then you should in principle also be able to calculate electronic wavepackets. It is not useful for electronic structure calculations (multiple, indistinguishable particles), though. > 2. can be performed a multidimensional calculations Yes. You have to define grids in multiple dimensions (see e.g., the harmonic oscillator demo in 2D), and that is it. Ulf 
From: M.J.Jenabi <ahjenabi@gm...>  20121011 05:59:15

In The Name of God, The Compassionate, The Merciful Dear Professors I am a PhD student at the Department of Quantum Chemistry of Isfahan University( IRAN). Excuse me for harassment I have two questions: 1. Is this program used to transfer the electron wave packet Or just for the nuclear wave packet 2. can be performed a multidimensional calculations Thank you for your considerations. Best regards Mohammad Jafar Jenabi 
From: Ulf Lorenz <ulf@wa...>  20120418 18:26:02

Hi, it took a bit longer than expected to get the next version ready, but we finally put it together. I would not repeat the full changelog, but only the brief highlights. For an exhaustive list of all changes, see http://sourceforge.net/apps/mediawiki/wavepacket/index.php?title=WavePacket4.ChangeLog Changes: * modified the code flow; instead of calling qm_propa, you now call the sequence qm_setup(); initialize(); qm_propa(); qm_cleanup(). This should hugely simplify scripting in some cases. * modified psi_load() to allow caching when loading wave functions from multiple calculations simultaneously * started work on Optimal Control Theory (RWA, propagation backwards in time) * implemented propagation in an abstract ket basis and of density operators [experimental] * updated documentation (now on the wiki) * a number of bugfixes Compatibility issues: * when starting a calculation, you now have to call a few more functions * psi_load() has a slightly different syntax for retrieving the wave function. Ulf 
From: Ulf Lorenz <ulf@wa...>  20120209 15:54:11

For the record: answered by phone call. Ulf 
From: Thomas Brumme <thomas.brumme@na...>  20120207 12:43:30

Hi, first of all, thank you for this awesome piece of code! I'm actually trying to use WavePacket to simulated the wavepacket propagation through a 3d potential I get from a plain DFT calculation. After a few problems with the interpolation (I essentially had to change the interpolation method from "interp3" to "griddata3", using the nearest neighbor method) it now seems to work. However, there is one problem I encountered during visualizing the result in the "reduced" plot form. I start my calculations with a momentum of [0 0 2] (particle moving in positive zdirection), but the plots always show gaussian packets with the center near a momentum of [0 0 2]. But this can only be a problem of the visualization since the code writes correctly [0 0 2] in the console... Furthermore, another strange thing I had... I used periodic boundary conditions and a test potential. The cell has 50x50x50 points. Depending on the conversion factor I can make any unit cell size out of this (cubic of course). And I changed the conversion factor. However, for each different value of unit cell size, the wavepacket spreads very rapidly and after a few time steps the center of the packet is in the center of the cell and it only gets broadened. I should use a correlated wavepacket in this case to get more reasonable results, or? One last question: Is there a easy way to print out the gradient of the potential at the center of the wavepacket to get the electric field at this point? Can you give me maybe at least a hint in which part of the code I would have to add the corresponding matlab expression? (i.e. in which variable is the center of the wavepacket stored and where is it calculated) Thank you in advance Thomas Brumme  Dipl.Nat. Thomas Brumme Institute for Materials Science and Max Bergmann Center of Biomaterials Dresden University of Technology Hallwachsstr. 3 01069 Dresden, Germany Tel: +49 (0)351 463 31408 email: Thomas.Brumme@... www: http://nano.tudresden.de/~tbrumme/ 
From: <ulf.lorenz@de...>  20110513 16:00:16

Hello everyone, first, I want to announce that the reference for the settable parameters has been moved to the wiki and can be found under http://sourceforge.net/apps/mediawiki/wavepacket/index.php?title=WavePacket4.Reference.Main This is also the version that we will continue to maintain. Then, we also plan on migrating the more useful parts of the manual to the wiki and to add a tutorial in the nearer future. Now the question is: What do you suggest to have in the manual or tutorial? There are probably a few things that you came across that were not obvious, or where you would have appreciated (or maybe still appreciate) a better documentation. What are they? As a guideline, my current schedule for the manual is to have some documentation on:  the basic layout (code flow, what you have to do to run a calculation)  how interpolation works  how the grids work  how truncation works  how electric fields work  saving and loading For the tutorial, I have not thought too much yet. It should probably build up roughly like this: 1. Getting started (1D harmonic oscillator or so) 2. multidimensional grids 3. multiple electronic states, diabatic/adiabatic etc. 4. Adding Electric fields 5. Saving/loading; simple scripting 6. Writing an own potential/dipole function. Ulf 
From: Ulf Lorenz <ulf.lorenz@de...>  20110404 12:54:49

On Fri, 20110325 at 21:05 +0800, Jijun Xu wrote: > I downloaded the wavepacket software package from sourceforge. The > package is very excellent. I tried to study it and use it. But I > encountered a problem, how can i store the wave function every step > when I use qm_propa to calculate the timedependent equation. I read > the manual, and tried to add > "psi.save.export=true;psi.save.dir='dir';psi.save.file='file.dat';psi.save.step=n" in the initialize.m, but the program cannot run normally. > would you mind give me suggestion? Thanks for your help! For the record: The culprit was a custom modification in the file psi_save.m. Ulf 
From: Ulf Lorenz <ulf.lorenz@de...>  20110328 08:39:37

On Fri, 20110325 at 21:05 +0800, Jijun Xu wrote: > I downloaded the wavepacket software package from sourceforge. The > package is very excellent. I tried to study it and use it. But I > encountered a problem, how can i store the wave function every step > when I use qm_propa to calculate the timedependent equation. I read > the manual, and tried to add > "psi.save.export=true;psi.save.dir='dir';psi.save.file='file.dat';psi.save.step=n" in the initialize.m, but the program cannot run normally. > would you mind give me suggestion? Thanks for your help! >From the top of my head, what I can think of: 1. Does the directory 'dir' exist? I just checked that you should get an error if not. 2. Is there enough space left? 3. psi.save.file does not require the suffix '.dat', this is appended by the program. If you use Windows, it might get confused about two dots in a file name, but this is more of a speculation. 4. The product (total number of grid points) * psi.save.step * 16 should be smaller than your total memory in bytes (maybe smaller than half of your memory, but that depends on some details of Matlab's memory management that I do not know), because Wavepacket first accumulates all the saved wave functions in memory before writing them out. However, with normal setups (swap space), not doing this should "only" lead to a horrible performance, not to an error. If these quick suggestions do not help, then I would ask you to provide a bit more information: a) Which WavePacket version do you use? b) What exactly is the problem. If there is an error message, what is the error message? c) Does the problem also occur if you take one of the small demos, for example, Demos/HarmOscillator/Gaussian_1D/1, and add saving? d) If you used a custom setup, could you send me the files that are required to run the calculation? Ulf 