Section 2PNT

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

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

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • LINMIN_GRAD_ONLY
  • MAX_ALLOWED_STEP

• Keyword descriptions

  LINMIN_GRAD_ONLY
  	LINMIN_GRAD_ONLY T
  	Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients).
  	This optional 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 optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.50000000E-01
  	Default unit: [internal_cp2k]