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Home / 4.5.0
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README.txt 2014-11-28 1.9 kB
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WavePacket-4.5.tar.gz 2014-11-28 795.8 kB
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WavePacket-4.5.zip 2014-11-28 1.0 MB
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WavePacket-4.5.tar.bz2 2014-11-28 736.3 kB
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Totals: 4 Items   2.6 MB 0 
Version 4.5.0, soon after registered at SourceForge (03-Sep-2008)

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



    added non-Fourier DVR schemes
    added grid classes that encapsulate data
    added grid_fft (Fourier-grid), grid_legendre (DVR for spherical harmonics), and grid_hermite (Gauss-Hermite DVR)
    added limited possibility to transform grids
    changed large parts of the code to support it

    added loading/saving of wavefunctions

    added rudimentary documentation with a short DVR primer, a reference, and a manual

    added some new potentials and dipole functions
    NaI, NOCl, H3plus for the respective molecules
    (pot|dip)_spherical_2d sets up a 2D problem from 1D interpolation data (=> diatomic molecule with polarized laser)
    ** pot_leps for LEPS surfaces

    rewrote setup of initial wavefunction
    can now be specified per degree of freedom or in correlated manner
    can be specified for each channel
    ** added various initial wavefunctions
    wav_load (load from saved wavefunction)
    wav_fbr (setup as eigenstate of the grid)
    wav_harmonic (HO eigenstate)
    wav_interp (interpolates from tabulated data)

    moved "native" kinetic energy operators to grid classes, and implemented kinetic energy classes for non-standard operators; added a Jacobi Hamiltonian for 3D problems

    more settings for plots can be user-defined; added 1D plot of only the wave function

    changed split order in psi_splitting, and split electric fields correctly

    updated and added demos

    films are now uncompressed, but added documentation on how to compress them

    rudimentary ability to transform wave function between different grid sizes

    various small changes and bug fixes
Source: README.txt, updated 2014-11-28