Section HFX_RI

• All parameters needed in a HFX RI calculation

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / HF / HFX_RI

• This section cannot be repeated and can be optional.

• Subsections

  • PRINT

• Keywords

  • EPS_OPTIMIZATION
  • EPS_SCREENING
  • MAX_ITER

• Keyword descriptions

  EPS_OPTIMIZATION
  	EPS_OPTIMIZATION {Real}
  	Accuracy of iterative RI fit
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  EPS_SCREENING
  	EPS_SCREENING {Real}
  	Accuracy of geminal integral evaluation
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-10

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iteration in RI fit
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20