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.

• Subsections

  • none

• Keywords

  • BOUNDARIES
  • MAX_VAR_FRACTION
  • USE_EXP

• Keyword descriptions

  BOUNDARIES
  	BOUNDARIES {Real} {Real}
  	Defines the boundaries to which the optimization is restricted. First value is the lower bound, second value is the upper bound.
  	This 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 keyword cannot be repeated and it expects precisely one real.

  USE_EXP
  	USE_EXP {Integer} {Integer}
  	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 keyword cannot be repeated and it expects precisely 2 integers.