Section S2_RESTRAINT

• Use S2 in a re/constraint (OT only)

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / S2_RESTRAINT

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • FUNCTIONAL_FORM
  • STRENGTH
  • TARGET

• Keyword descriptions

  FUNCTIONAL_FORM
  	FUNCTIONAL_FORM RESTRAINT
  	Specifies the functional form of the term added
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: RESTRAINT
  	List of valid keywords: CONSTRAINT Constraint form: s*(q-t) RESTRAINT Harmonic potential: s*(q-t)**2

  STRENGTH
  	STRENGTH {REAL}
  	force constant of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01

  TARGET
  	TARGET {REAL}
  	target value of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00