Section MIXED

• This section allows to use any function of the energy subsystems in a mixed_env calculation as a collective variable.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR / U / MIXED

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • DX
  • ENERGY_FUNCTION
  • ERROR_LIMIT
  • PARAMETERS
  • VALUES
  • VARIABLES

• Keyword descriptions

  DX
  	DX <REAL>
  	Parameter used for computing the derivative with the Ridders method.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01
  	Default unit: [bohr]

  ENERGY_FUNCTION
  	ENERGY_FUNCTION (E1+E2-LOG(E1/E2))
  	Specifies the functional form of the collective variable in mathematical notation.
  	This required keyword cannot be repeated and it expects precisely one string.

  ERROR_LIMIT
  	ERROR_LIMIT <REAL>
  	Checks that the error in computing the derivative is not larger than the value set. In case prints a warning message.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-12

  PARAMETERS
  	PARAMETERS A B D
  	Defines the parameters of the functional form
  	This required keyword can be repeated and it expects a list of words.

  VALUES
  	VALUES
  	Defines the values of parameter of the functional form
  	This required keyword can be repeated and it expects a list of reals.
  	Default unit: [internal_cp2k]

  VARIABLES
  	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.
  	This required keyword cannot be repeated and it expects a list of words.