GENERIC

User driven coupling between two or more force_eval. [Edit on GitHub]

Keywords

• DX

• ERROR_LIMIT

• MIXING_FUNCTION

• PARAMETERS

• UNITS

• VALUES

• VARIABLES

Keyword descriptions

DX: real = 1.00000000E-001 [bohr]

Usage: DX

Parameter used for computing the derivative with the Ridders’ method. [Edit on GitHub]

ERROR_LIMIT: real = 1.00000000E-012

Usage: ERROR_LIMIT

Checks that the error in computing the derivative is not larger than the value set; in case error is larger a warning message is printed. [Edit on GitHub]

MIXING_FUNCTION: string

Usage: MIXING_FUNCTION (E1+E2-LOG(E1/E2))

Specifies the mixing functional form in mathematical notation. [Edit on GitHub]

PARAMETERS: string

Keyword can be repeated.

Usage: PARAMETERS a b D

Defines the parameters of the functional form [Edit on GitHub]

UNITS: string

Keyword can be repeated.

Usage: UNITS angstrom eV*angstrom^-1 angstrom^1 K

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. [Edit on GitHub]

VALUES: real = [internal_cp2k]

Keyword can be repeated.

Usage: VALUES

Defines the values of parameter of the functional form [Edit on GitHub]

VARIABLES: string

Usage: VARIABLES x

Defines the variables of the functional form. To allow an efficient mapping the order of the energy variables will be considered identical to the order of the force_eval in the force_eval_order list. [Edit on GitHub]