The CP2K project : input section SCREENING

Section SCREENING

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

Setup parameters for the tapering of the Coulomb/Exchange Screening in KDSO-D integral scheme,. This section can not be repeated and can be optional.

Subsections

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Section keywords

Keyword descriptions

RC_TAPER
RC_TAPER {real}
Atomic Cutoff Radius Cutoff for Tapering the screening term.
This optional keyword expects a real. Default unit: [angstrom], default value: 1.1999999999999998E+01 angstrom
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 optional keyword expects a real. Default unit: [angstrom], default value: 0.0000000000000000E+00 angstrom


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