Reference.Programs.qm_setup

qm_setup: set up WavePacket simulations

• create object "state" which is an instance of one of the WavePacket main classes ; this object is going to be used by most (all?!?) of the other WavePacket functions. Note that qm_setup also deals with the choice of (optional) arguments, e.g. controlling the many different variants of surface hopping trajectory simulations.
• provide numeric factors for conversion between atomic units and SI (and related) units
• purges the workspace (global variables!) from previous calculations
• calls a few constructors for the temporal discretization and for setting up the Hamiltonian
• closes all files still open
• asks Matlab to recompile functions (really true?!?)

Source code

The MATLAB function qm_setup.m can be found here

Input parameter

The following input parameters are required when calling the function qm_setup.m

parameter	description
string1	A text string specifying the class of the main object to be constructed
param1	An optional parameter for trajectories only: number of trajectories
param2	An optional parameter for trajectories only: seeding random number generator
param3	An optional parameter for SSSH trajectories: variant of Landau-Zener formula

In the following we give a short listing of different classes that can be chosen in "string1". For a more complete description of the WavePacket main classes, see also here. When string1 is not specified by the user, the default is to create "state" as an object of class 'wave'.

class name	description
wave	wavefunctions, represented on DVR grids in coordinate space
ket	state vecors, in eigen/energy representation
rho	density matrices, in eigen/energy representation
traj	classical densities, represented by swarms of trajectories
mssh	multiple switches surface hopping trajectories
fssh	fewest switches surface hopping trajectories
sssh	single switch surface hopping trajectories

Variables

Among others, this MATLAB function provides a multitude of unit conversion factors and isotopic masses for several atoms, which are available through the following two (structured) variables:

• atomic
• state