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

Type: real
Default: 1.00000000E-001 [bohr]
Usage: DX

Description: Parameter used for computing the derivative with the Ridders’ method.

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ENERGY_FUNCTION

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

Description: Specifies the functional form of the collective variable in mathematical notation.

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ERROR_LIMIT

Type: real
Default: 1.00000000E-012
Usage: ERROR_LIMIT

Description: 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.

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PARAMETERS

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

Description: Defines the parameters of the functional form

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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 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.

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