Section GOLD

• Provides parameters to tune the line search for the gold search.

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

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • BRACK_LIMIT
  • BRENT_MAX_ITER
  • BRENT_TOL
  • INITIAL_STEP

• Keyword descriptions

  BRACK_LIMIT
  	BRACK_LIMIT {REAL}
  	Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+02
  	Default unit: [internal_cp2k]

  BRENT_MAX_ITER
  	BRENT_MAX_ITER {INTEGER}
  	Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  BRENT_TOL
  	BRENT_TOL {REAL}
  	Tolerance requested during Brent line search in Conjugate Gradients Optimization.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-02
  	Default unit: [internal_cp2k]

  INITIAL_STEP
  	INITIAL_STEP {REAL}
  	Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-01
  	Default unit: [internal_cp2k]