Section FIT_KIND

• specicifies the atomic kinds to be fitted and the basis sets associated with the kind.

• Section path: CP2K_INPUT / OPTIMIZE_BASIS / FIT_KIND

• This section can be repeated.

• Subsections

  • CONSTRAIN_EXPONENTS
  • DERIVED_BASIS_SETS

• Keywords

  • SECTION_PARAMETERS
  • BASIS_SET
  • INITIAL_DEGREES_OF_FREEDOM
  • SWITCH_COEFF_STATE
  • SWITCH_CONTRACTION_STATE
  • SWITCH_EXP_STATE
  • SWITCH_SET_STATE

• Keyword descriptions

  SECTION_PARAMETERS
  	&FIT_KIND {Word}
  	The name of the kind described in this section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: DEFAULT

  BASIS_SET
  	BASIS_SET {Word}
  	The name of the basis set for the kind. Has to be specified in BASIS_TEMPLATE_FILE.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: DEFAULT

  INITIAL_DEGREES_OF_FREEDOM
  	INITIAL_DEGREES_OF_FREEDOM {Keyword}
  	Specifies the initial degrees of freedom in the basis optimization.This can be used to make further specifications easier
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: COEFFICIENTS
  	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. NONE Set all parameters in the basis to be fixed.

  SWITCH_COEFF_STATE
  	SWITCH_COEFF_STATE {Integer} {Integer} {Integer} {Integer}
  	Allows to switch the state of a given coefficient from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum i'th contraction and i'th coefficient
  	This keyword can be repeated and it expects precisely 4 integers.

  SWITCH_CONTRACTION_STATE
  	SWITCH_CONTRACTION_STATE {Integer} {Integer} {Integer}
  	Allows to switch the state of a given contraction from current state (varibale/fixed)) to the opposite state. The three integers indicate the set number, the angular momentum and i'th contraction
  	This keyword can be repeated and it expects precisely 3 integers.

  SWITCH_EXP_STATE
  	SWITCH_EXP_STATE {Integer} {Integer}
  	Allows to switch the state of a given exponent from current state (varibale/fixed)) to the opposite state. The two integers indicate the set number and i'th exponent
  	This keyword can be repeated and it expects precisely 2 integers.

  SWITCH_SET_STATE
  	SWITCH_SET_STATE {Integer} {Integer}
  	Allows to switch the states of in a set from current state (varibale/fixed)) to the opposite state. The two integers indicate the affected part (0=ALL,1=EXPS,2=COEFF) and i'th set
  	This keyword can be repeated and it expects precisely 2 integers.