MIXED

This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable. [Edit on GitHub]

Keywords

DX
ENERGY_FUNCTION
ERROR_LIMIT
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]

ENERGY_FUNCTION: string

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

Specifies the functional form of the collective variable in mathematical notation. [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]

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]