wavepacket-user — List for users to get help and whatever they might need

[Wavepacket-user] Wavepacket (C++) version 0.2 released

[Ulf L. <ul...@wa...>]

Hi,

to keep the approximately half a year schedule, I have just released
version 0.2 of the C++-variant. Notable changes:

* added absorbing boundary conditions
  
  The modelling is similar to the Matlab version with adjustable power
  functions at the grid boundaries.

* a first step towards plotting
  
  Currently, only one-dimensional wave functions can be plotted. More
  to come later. Wavepacket outputs gnuplot files that can then be
  joined together to also get animations.

Plus some minor changes:
* much more permissive license
* more stable tests
* various layout cleanup and such


The next release cycle towards version 0.3 will focus on usability
improvements, reducing build dependencies and all that. If you have a
wish about something to implement, this is usually easily doable,
though.


Ulf

[Wavepacket-user] Version 5.3.0 of WavePacket (Matlab version) released

[Burkhard S. <bur...@fu...>]

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:bur...@fu...   |
| 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.) |
| D-14195 Berlin-Dahlem     | Fax   : (+49) 30 / 838 - 475 367       |
*---------------------------+----------------------------------------*

[Wavepacket-user] WavePacket (C++) version 0.1.4 released

[Ulf L. <ul...@wa...>]

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/cpp-doc/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

[Wavepacket-user] WavePacket (C++) version 0.1.3 released

[Ulf L. <ul...@wa...>]

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 time-independent 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/cpp-doc/current/index.xhtml


Ulf

[Wavepacket-user] WavePacket 5.2.3 (Matlab)

[Ulf L. <ul...@wa...>]

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
  quasi-exactly solvable)
* Adding new demo example: Generalized pendulum (conditionally
  quasi-exactly solvable)
* Adding spherical harmonics (~ associated Legendre polynomials)
  to the choice of initial wavefunctions Minor tweaks of graphical
  output


Ulf

[Wavepacket-user] WavePacket 5.2.2 released (Matlab version)

[Ulf L. <ul...@wa...>]

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 non-FFT grids.


Ulf

[Wavepacket-user] Wavepacket C++ version 0.1.2 released

[Ulf L. <ul...@wa...>]

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 out-of-the-box
	compilation of dependencies (tensor library) and possibly
	Windows ports.
* added a solver for the time-independent 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
	auto-determine 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

[Wavepacket-user] Wavepacket C++ release 0.1.1b and new virtual machine image

[Ulf L. <ul...@wa...>]

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
user-visible 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

[Wavepacket-user] WavePacket 5.2 released

[Ulf L. <ul...@wa...>]

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 27-May-2016 (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 ground-breaking 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

[Wavepacket-user] WavePacket C++ 0.1.1 released

[Ulf L. <ul...@wa...>]

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 (function-like 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

[Wavepacket-user] VideoWriter Issue Matlab 2010a

[Vinu V N. <nam...@gm...>]

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, 'MPEG-4');

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

[Wavepacket-user] Wavepacket 5.0 released

[Ulf L. <ulf...@un...>]

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 interpolation-based H2-model 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

[Wavepacket-user] C++ Release 0.1

[Ulf L. <ul...@wa...>]

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:
        - Spin-Boson 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 one-dimensional 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
        - time-dependent 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

[Wavepacket-user] C++ Version 0.0.3 released

[Ulf L. <ul...@wa...>]

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 high-level 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 high-level 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

[Wavepacket-user] Wavepacket C++ version 0.0.2 released

[Ulf L. <ul...@wa...>]

Hi,

I just assembled another development version for the C++-branch of
Wavepacket. It is still far from feature-complete 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 multi-dimensional 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 one-dimensional 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

[Wavepacket-user] Developers for the C++ branch wanted

[Ulf L. <ul...@wa...>]

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 object-oriented programming
- You should be willing to follow the workflow, which is mostly
  pair-wise discussion/design of the code, and the use of test-driven
  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

[Wavepacket-user] C++ development version 0.0.1 released

[Ulf L. <ul...@wa...>]

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 well-documented and thoroughly tested code
at the expense of tough requirements of bleeding edge libraries and
compilers. It also can only calculate a one-dimensional 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

[Wavepacket-user] Version 4.9.0 of WavePacket software just released ...

[Burkhard S. <Bur...@fu...>]

Dear all,

this email is to announce the release of Version 4.9.0 of the WavePacket 
software (06-Mar-2013), which is a MatLab program package for simulating 
quantum-mechanical 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 
long-standing PDE based solvers for time-independent (qm_bound) and 
time-dependent (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:bur...@fu...   |
| Freie Universitaet Berlin | HTTP://page.mi.fu-berlin.de/bsch63     |
| Institute for Mathematics | Phone : (+49) 30 / 838 - 75 369        |
| Arnimallee 6              |         (+49) 30 / 838 - 75 367 (secr) |
| D-14195 Berlin-Dahlem     | Fax   : (+49) 30 / 838 - 75 412        |
*---------------------------+----------------------------------------*

Re: [Wavepacket-user] Guide

[Ulf L. <ul...@wa...>]

On Thu, 11 Oct 2012 09:29:08 +0330
"M.J.Jenabi" <ahj...@gm...> 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 single-electron 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 multi-dimensional calculations

Yes. You have to define grids in multiple dimensions (see e.g., the
harmonic oscillator demo in 2D), and that is it.


Ulf

[Wavepacket-user] Guide

[M.J.Jenabi <ahj...@gm...>]

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 multi-dimensional calculations

Thank you for your considerations.

Best regards

Mohammad Jafar Jenabi

[Wavepacket-user] WavePacket 4.8.0 released

[Ulf L. <ul...@wa...>]

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

Re: [Wavepacket-user] Propagation through a 3d potential

[Ulf L. <ul...@wa...>]

For the record: answered by phone call.


Ulf

[Wavepacket-user] Propagation through a 3d potential

[Thomas B. <tho...@na...>]

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 z-direction), 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: Tho...@na...
www:   http://nano.tu-dresden.de/~tbrumme/

[Wavepacket-user] Ideas for a manual and tutorial

[<ulf...@de...>]

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

Re: [Wavepacket-user] help

[Ulf L. <ulf...@de...>]

On Fri, 2011-03-25 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 time-dependent 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