Section LINE_SEARCH

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

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

• This section cannot be repeated and can be optional.

• Subsections

  • 2PNT
  • GOLD

• Keywords

  • TYPE

• Keyword descriptions

  TYPE
  	TYPE GOLD
  	1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost.
  	This optional 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