SPLINE

Section can be repeated.

specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential) [Edit on GitHub]

Keywords

Keyword descriptions

EMAX_ACCURACY

Type: real
Default: 2.00000000E-002 [hartree]
Usage: EMAX_ACCURACY

Description: Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the requested accuracy

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EMAX_SPLINE

Type: real
Default: 5.00000000E-001 [hartree]
Usage: EMAX_SPLINE

Description: Specify the maximum value of the potential up to which splines will be constructed

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EPS_SPLINE

Type: real
Default: 1.00000000E-007 [hartree]
Usage: EPS_SPLINE

Description: Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the analytically evaluated one)

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NPOINTS

Type: integer
Default: -1
Usage: NPOINTS 1024

Description: Override the default search for an accurate spline by specifying a fixed number of spline points.

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R0_NB

Type: real
Default: 4.76259488E-001 [angstrom]
Usage: R0_NB

Description: Specify the minimum value of the distance interval that brackets the value of emax_spline.

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RCUT_NB

Type: real
Default: -1.00000000E+000 [angstrom]
Usage: RCUT_NB {real}

Description: Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials.

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UNIQUE_SPLINE

Type: logical
Default: F
Lone keyword: T
Usage: UNIQUE_SPLINE

Description: For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential

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