Version 5.3.0 released (30-May-2017)

This version (SVN revision 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 and on conditionally quasi-exactly solvable systems
• 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. Note that it is exactly this version which is described in the second issue of our series of WavePacket papers.

Warning: For the first time after several years, there are minor issues with backward incompatibility: In order to simplify the initialization (normally provided through self-written Matlab function qm_init.m) we decided to have (almost) all variables as Matlab structures with three hierarchical levels. Moreover, now the additional multiplicative operators (renamed from 'prj' to 'amo') are organized in a cell vector.

parameters of ...	until V5.2.3	since V5.3.0
Potential energy	hamilt.pot.params.xyz	hamilt.pot.xyz
Dipole moments	hamilt.dip.params.xyz	hamilt.dip.xyz
Polarizabilities	hamilt.pol.params.xyz	hamilt.pol.xyz
Negative imaginary potential	hamilt.nip.params.xyz	hamilt.nip.xyz
System-bath coupling	hamilt.sbc.params.xyz	hamilt.sbc.xyz
Numeric propagator	time.propa.params.xyz	time.propa.xyz
Initial wavefunction as a product	psi.init.dof{·}.xyz	psi.dof{·}.xyz
Initial wavefunction, correlated	psi.init.corr.xyz	psi.corr.xyz
Additional multiplicative operators	space.prj.params.xyz	space.amo{·}.xyz

In addition, the class definitions for DVR/FBR grids and kinetic operators have been arranged into package folders, in order to be organized similarly to potentials, dipoles, etc. Hence, in the respective notations, underscores have to be replaced by dots.

class definition	until V5.2.3	since V5.3.0
FFT DVR/FBR	grid_fft	grid.fft
Hermite DVR/FBR	grid_hermite	grid.hermite
Legendre DVR/FBR	grid_legendre	grid.legendre
Jacobi coordinates for triatomic	kin_jacobi	kin.jacobi
Bond coordinates for triatomic	kin_triatomic	kin.triatomic