Section CONSTRAIN_EXPONENTS

• specicifies contraints for the exponents to be fitted. Only a single constraint can be applied to an exponent

• Section path: CP2K_INPUT / OPTIMIZE_BASIS / FIT_KIND / CONSTRAIN_EXPONENTS

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • BOUNDARIES
  • MAX_VAR_FRACTION
  • USE_EXP

• Keyword descriptions

  BOUNDARIES
  	BOUNDARIES LOWER UPPER
  	Defines the boundaries to which the optimization is restricted. First value is the lower bound, second value is the upper bound.
  	This optional keyword cannot be repeated and it expects precisely 2 reals.

  MAX_VAR_FRACTION
  	MAX_VAR_FRACTION REAL
  	Defines the maximum fractionr by which the exponent is allowed to vary. e.g. 0.5 allows the exp to vary by 0.5*exp in both directions.
  	This optional keyword cannot be repeated and it expects precisely one real.

  USE_EXP
  	USE_EXP SET IEXP
  	Defines the exponent to be constraint. The two integers indicate the set number and i'th exponent. The value -1 can be used to mark all sets/expoenents in a set.
  	This optional keyword cannot be repeated and it expects precisely 2 integers.