SEARCH_START

SEARCH_START defines the configuration of the search parameters at the beginning of the search.

See Kottcke and Heinz [9] for an explanation of the search algorithm used by TensErLEED.

Default: crandom

Allowed values: random, centered, control, crandom

Syntax:

SEARCH_START = control

  • random: initializes all search parameters to a random index

  • centered: sets all search parameters to the index that is closest to zero displacement, i.e. represents no change from the input structure

  • control: reads starting configuration from control.chem

  • crandom: initializes one member of the population centered, all others random

If control is selected but no control.chem file is found, SEARCH_START will default to crandom initialization.