GENPOT

Section can be repeated.

This section specifies a generic potential function between two kinds of atoms (identical or distinct). The VARIABLES keyword should define exactly one symbol as the variable in the generic function. [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 two atomic kinds involved in the generic potential function. The kind names are not case sensitive. [Edit on GitHub]

FUNCTION

Type: string
Value must be double-quoted if followed by inline comments.
Usage: FUNCTION A*X+B*(2/(1+EXP(-0.001*Y))-1)

Description: Specifies a functional form. The maximum length is 1024 characters. 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]

PARAMETERS

Type: string[ ]
Repeatable: yes
Usage: PARAMETERS A B

Description: Defines the symbols for the parameter(s) in the functional form, delimited by whitespaces. Symbols are case sensitive and each is at most 80 characters long. [Edit on GitHub]

RCUT

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

Description: Defines the cutoff parameter of the generic potential. [Edit on GitHub]

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 generated by the spline. [Edit on GitHub]

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 generated by the spline. [Edit on GitHub]

UNITS

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

Description: Optionally, defines CP2K unit string for each of the given parameter value(s). A valid CP2K unit string is one of the strings that is listed under the References/Units section of the CP2K manual, or a combination of multiple of these strings with *, / and ^. It is assumed that the corresponding parameter value is specified in this unit which needs to be converted first to the internal unit during input parsing. Note that the meaningfulness of the unit is not checked. If omitted, all values will be treated as already in the internal unit and used literally. [Edit on GitHub]

VALUES

Type: real[ ]
Default: [internal_cp2k]
Repeatable: yes
Usage: VALUES 50 1.0E+2

Description: Defines the value(s) of the parameter in the functional form. [Edit on GitHub]

VARIABLES

Type: string[ ]
Usage: VARIABLES X Y

Description: Defines the symbols for the variable(s) in the functional form, delimited by whitespaces. Symbols are case sensitive and each is at most 80 characters long. [Edit on GitHub]