Section SCREENING

• Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / SE / SCREENING

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • RC_RANGE
  • RC_TAPER

• Keyword descriptions

  RC_RANGE
  	RC_RANGE {Real}
  	Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2*RC_TAPER-20*RC_RANGE.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [angstrom]

  RC_TAPER
  	RC_TAPER {Real}
  	Atomic Cutoff Radius Cutoff for Tapering the screening term.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.20000000E+001
  	Default unit: [angstrom]