Section EXTERNAL_POTENTIAL

• Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z)

• Section path: CP2K_INPUT / FORCE_EVAL / EXTERNAL_POTENTIAL

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOMS_LIST
  • DX
  • ERROR_LIMIT
  • FUNCTION
  • PARAMETERS
  • VALUES

• Keyword descriptions

  ATOMS_LIST
  	ATOMS_LIST {INT} {INT} ..
  	Specifies the atoms on which the external potential will act
  	This optional keyword can be repeated and it expects a list of integers.

  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]

  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

  FUNCTION
  	FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))
  	Specifies the functional form in mathematical notation. Variables must be the atomic coordinates (X,Y,Z).
  	This required keyword cannot be repeated and it expects precisely one string.

  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]