Section LINE_SEARCH

• Detail settings or linesearch method.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / LS_SCF / PAO / LINE_SEARCH

• This section cannot be repeated.

• Subsections

  • PRINT

• Keywords

  • EPS_STEP_SIZE
  • INITIAL_STEP_SIZE
  • MAX_STEP_SIZE
  • METHOD
  • TINY_STEP_SIZE

• Keyword descriptions

  EPS_STEP_SIZE
  	EPS_STEP_SIZE {Real}
  	Convergence criterion of GOLD method.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  INITIAL_STEP_SIZE
  	INITIAL_STEP_SIZE {Real}
  	Initial step length
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  MAX_STEP_SIZE
  	MAX_STEP_SIZE {Real}
  	Maximum step length
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000

  METHOD
  	METHOD {Keyword}
  	Linesearch method.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ADAPT
  	List of valid keywords: 2PNT extrapolate based on 2 points and the slope (super fast, but might get stuck at saddle points) 3PNT extrapolate based on 3 points ADAPT extrapolates usually based on 3 points, uses additional points on demand, very robust. GOLD perform 1D golden section search of the minimum (very expensive) NONE always take steps of fixed INITIAL_STEP_SIZE

  TINY_STEP_SIZE
  	TINY_STEP_SIZE {Real}
  	Step length taken if negative step is suggested.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-003