The CP2K project : input section GENPOT

Section GENPOT

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM%FORCEFIELD%NONBONDED%GENPOT.

This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive. This section can be repeated and can not be optional.

Subsections

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Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the generic potential
This required keyword expects precisely 2 words
FUNCTION
FUNCTION a*EXP(-b*x^2)/x+D*log10(x)
Specifies the functional form in mathematical notation.
This required keyword expects a string
VARIABLES
VARIABLES x
Defines the variable of the functional form.
This required keyword expects a list of words
PARAMETERS
PARAMETERS a b D
Defines the parameters of the functional form
This required keyword expects a list of words, and may repeat
VALUES
VALUES
Defines the values of parameter of the functional form
This required keyword expects a list of reals, and may repeat. Default unit: [internal_cp2k].
RCUT
RCUT {real}
Defines the cutoff parameter of the generic potential
This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E+01 angstrom
RMIN
RMIN {real}
Defines the lower bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].
RMAX
RMAX {real}
Defines the upper bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].


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