Section PENALTY

• Add penalty terms to the energy functional.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ALMO_SCF / NLMO_OPTIMIZER_PCG / PENALTY

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • COMPACTIFICATION_FILTER_START
  • DETERMINANT_TOLERANCE
  • FINAL_DETERMINANT
  • OPERATOR
  • PENALTY_STRENGTH
  • PENALTY_STRENGTH_DECREASE_FACTOR
  • VIRTUAL_NLMOS

• Keyword descriptions

  COMPACTIFICATION_FILTER_START
  	COMPACTIFICATION_FILTER_START {Real}
  	Set orbital coefficients with absolute value smaller than this value to zero.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  DETERMINANT_TOLERANCE
  	DETERMINANT_TOLERANCE {Real}
  	Stop the optimization of the penalty strength if the determinant of the overlap changes less than this tolerance threshold.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003

  FINAL_DETERMINANT
  	FINAL_DETERMINANT {Real}
  	The final determinant that obtained after optimization.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  OPERATOR
  	OPERATOR {Keyword}
  	Type of opertator which defines the spread functional
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BERRY
  	List of valid keywords: BERRY Without description, yet. PIPEK Without description, yet.

  PENALTY_STRENGTH
  	PENALTY_STRENGTH {Real}
  	Strength of the orthogonalization penalty
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E+000

  PENALTY_STRENGTH_DECREASE_FACTOR
  	PENALTY_STRENGTH_DECREASE_FACTOR {Real}
  	Factor that decreases the strength of the orthogonalization penalty.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E+000

  VIRTUAL_NLMOS
  	VIRTUAL_NLMOS {Logical}
  	Localize virtual oribtals
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.