GENPOT

Section can be repeated.

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 Fortran 90 intrinsic functions abs, min, max, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan2, atan, erf, erfc. Parsing for intrinsic functions is not case sensitive. [Edit on GitHub]

Keywords

• ATOMS

• FUNCTION

• PARAMETERS

• RCUT

• RMAX

• RMIN

• UNITS

• VALUES

• VARIABLES

Keyword descriptions

ATOMS

Type: string[2]
Usage: ATOMS {KIND1} {KIND2}

Description: Defines the atomic kind involved in the generic potential

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FUNCTION

Type: string
Usage: FUNCTION a*EXP(-b*x^2)/x+D*log10(x)

Description: Specifies the functional form in mathematical notation.

Mentions: ⭐Extended Tight Binding

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PARAMETERS

Type: string[ ]
Repeatable: yes
Usage: PARAMETERS a b D

Description: Defines the parameters of the functional form

Mentions: ⭐Extended Tight Binding

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RCUT

Type: real
Default: 1.00000000E+001 [angstrom]
Usage: RCUT {real}

Description: Defines the cutoff parameter of the generic potential

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RMAX

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

Description: Defines the upper bound of the potential. If not set the range is the full range generate by the spline

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RMIN

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

Description: Defines the lower bound of the potential. If not set the range is the full range generate by the spline

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UNITS

Type: string[ ]
Repeatable: yes
Usage: UNITS angstrom eV*angstrom^-1 angstrom^1 K

Description: Optionally, allows to define valid CP2K unit strings for each parameter value. It is assumed that the corresponding parameter value is specified in this unit.

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VALUES

Type: real[ ]
Default: [internal_cp2k]
Repeatable: yes
Usage: VALUES

Description: Defines the values of parameter of the functional form

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VARIABLES

Type: string[ ]
Usage: VARIABLES x

Description: Defines the variable of the functional form.

Mentions: ⭐Extended Tight Binding

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