The CP2K project : input section LR_CORRECTION

Section LR_CORRECTION

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%QS%SE%LR_CORRECTION.

Setup parameters for the evaluation of the long-range correction term in SE calculations. This section can not be repeated and can be optional.

Subsections

None

Section keywords

Keyword descriptions

CUTOFF
CUTOFF {real}
Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals.
This optional keyword expects a real. Default unit: [angstrom], default value: 5.9999999999999991E+00 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 expects a real. 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 expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00 angstrom


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