LR_CORRECTION

Setup parameters for the evaluation of the long-range correction term in SE calculations. [Edit on GitHub]

Keywords

CUTOFF
RC_RANGE
RC_TAPER

Keyword descriptions

CUTOFF

Type: real
Default: 6.00000000E+000 [angstrom]
Usage: CUTOFF {real}

Description: Atomic Cutoff Radius Cutoff for the evaluation of the long-ranbe correction integrals.

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RC_RANGE

Type: real
Default: 0.00000000E+000 [angstrom]
Usage: RC_RANGE {real}

Description: Range of cutoff switch function (tapering): 0.5*(1-TANH((r-r0)/RC_RANGE)), where r0=2.0RC_TAPER-20.0RC_RANGE.

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RC_TAPER

Type: real
Default: [angstrom]
Usage: RC_TAPER {real}

Description: Atomic Cutoff Radius Cutoff for Tapering the long-range correction integrals. If not specified it assumes the same value specified for the CUTOFF.

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