Section 2PNT

• Provides parameters to tune the line search for the two point based line search.

• Section path: CP2K_INPUT / MOTION / SHELL_OPT / CG / LINE_SEARCH / 2PNT

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • LINMIN_GRAD_ONLY
  • MAX_ALLOWED_STEP

• Keyword descriptions

  LINMIN_GRAD_ONLY
  	LINMIN_GRAD_ONLY {Logical}
  	Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAX_ALLOWED_STEP
  	MAX_ALLOWED_STEP {Real}
  	Max allowed value for the line search step.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E-001
  	Default unit: [internal_cp2k]