CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Properties

References

  • Input Reference
    • ATOM
    • DEBUG
    • EXT_RESTART
    • FARMING
    • FORCE_EVAL
    • GLOBAL
    • MOTION
      • BAND
      • CELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • CONSTRAINT
      • DRIVER
      • FLEXIBLE_PARTITIONING
      • FREE_ENERGY
      • GEO_OPT
      • MC
      • MD
      • PINT
      • PRINT
      • SHELL_OPT
      • TMC
    • MULTIPLE_FORCE_EVALS
    • NEGF
    • OPTIMIZE_BASIS
    • OPTIMIZE_INPUT
    • SWARM
    • TEST
    • VIBRATIONAL_ANALYSIS
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Input Reference
  • MOTION
  • CELL_OPT
  • CG
  • LINE_SEARCH
  • Edit on GitHub

LINE_SEARCH

Provides parameters to tune the line search during the conjugate gradient optimization [Edit on GitHub]

Subsections

  • 2PNT
  • GOLD

Keywords

  • TYPE

Keyword descriptions

TYPE: enum = GOLD 

Usage: TYPE GOLD

Valid values:

  • NONE take fixed length 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)

1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost. [Edit on GitHub]

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