Section LINE_SEARCH

• Provides parameters to tune the line search during the conjugate gradient optimization

• Section path: CP2K_INPUT / MOTION / SHELL_OPT / CG / LINE_SEARCH

• This section cannot be repeated.

• Subsections

  • 2PNT
  • GOLD

• Keywords

  • TYPE

• Keyword descriptions

  TYPE
  	TYPE {Keyword}
  	1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GOLD
  	List of valid keywords: 2PNT extrapolate based on 2 points 3PNT extrapolate based on on 3 points FIT perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise) GOLD perform 1D golden section search of the minimum (very expensive) NONE take fixed lenght steps