Section OPTIMIZE_LRI_BASIS

• This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used.

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

• This section cannot be repeated.

• Subsections

  • CONSTRAIN_EXPONENTS

• Keywords

  • ACCURACY
  • CONDITION_WEIGHT
  • DEGREES_OF_FREEDOM
  • GEOMETRIC_SEQUENCE
  • MAX_FUN
  • STEP_SIZE
  • USE_CONDITION_NUMBER

• Keyword descriptions

  ACCURACY
  	ACCURACY {Real}
  	Target accuracy for the objective function (RHOEND)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  CONDITION_WEIGHT
  	CONDITION_WEIGHT {Real}
  	This keyword allows to give different weight factors to the condition number (LOG(cond) is used).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  DEGREES_OF_FREEDOM
  	DEGREES_OF_FREEDOM {Keyword}
  	Specifies the degrees of freedom in the basis optimization.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: EXPONENTS
  	List of valid keywords: ALL Set all parameters in the basis to be variable. COEFFICIENTS Set all coefficients in the basis set to be variable. EXPONENTS Set all exponents in the basis to be variable.

  GEOMETRIC_SEQUENCE
  	GEOMETRIC_SEQUENCE {Logical}
  	Exponents are assumed to be a geometric squence. Only the minimal and maximal exponents of one set are optimized and the other exponents are obtained by geometric progression.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAX_FUN
  	MAX_FUN {Integer}
  	Maximum number of function evaluations
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 4000

  STEP_SIZE
  	STEP_SIZE {Real}
  	Initial step size for search algorithm (RHOBEG)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-02

  USE_CONDITION_NUMBER
  	USE_CONDITION_NUMBER {Logical}
  	Determines whether condition number should be part of optimization or not
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.