How can I run a set of WavePacket simulations automatically?
Often you find yourself in a situation where an observable at the end of a simulation of given length shall be recorded as a function of one of the input parameters, For example, in photoinduced control of wavepacket dynamics, a certain population number has to be monitored versus various laser parameters. Within WavePacket, this can be realized by writing a Matlab script file that contains a (single or multiple) loop(s) over the parameters to be varied. Inside the loop, their values are set as global variable(s) before the script file qm_propa.m is called. This script, in turn, calls the initialization routine initialize.m inside of which the above-mentioned global variables should be made “visible”. Finally, you have to save the value of the desired observable in the array element corresponding to the index(es) of the parameter loop(s).
