The CP2K project : input section LINE_SEARCH

Section LINE_SEARCH

Index of all sections. This section is located at __ROOT__%MOTION%CELL_OPT%CG%LINE_SEARCH.

Provides parameters to tune the line search during the conjugate gradient optimization. This section can not be repeated and can be optional.

Subsections

Section keywords

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 expects a keyword. Default value: GOLD
valid keywords:
  • NONE: take fixed lenght steps
  • 2PNT: extrapolate based on 2 points
  • 3PNT: extrapolate based on on 3 points
  • GOLD: perform 1D golden section search of the minimum (very expensive)
  • FIT: perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)


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