Section LR_CORRECTION

• Setup parameters for the evaluation of the long-range correction term in SE calculations.

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

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • CUTOFF
  • RC_RANGE
  • RC_TAPER

• Keyword descriptions

  CUTOFF
  	CUTOFF {REAL}
  	Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E+00
  	Default unit: [angstrom]

  RC_RANGE
  	RC_RANGE {REAL}
  	Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0*RC_TAPER-20.0*RC_RANGE.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [angstrom]

  RC_TAPER
  	RC_TAPER {REAL}
  	Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If not specified it assumes the same value specified for the CUTOFF.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]