Section CONSTRAIN_EXPONENTS

• specifies constraints for the exponents of the lri auxiliary basis sets in the optimization.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • FERMI_EXP
  • SCALE

• Keyword descriptions

  FERMI_EXP
  	FERMI_EXP {Real}
  	Exponent in the fermi-like constraint function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.63391000E+000

  SCALE
  	SCALE {Real}
  	Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-like constraint function
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E-001