EXTERNAL_POTENTIAL

Section can be repeated.

Section controlling the presence of an external potential dependent on the atomic positions (X,Y,Z) [Edit on GitHub]

Keywords

ATOMS_LIST
DX
ERROR_LIMIT
FUNCTION
PARAMETERS
UNITS
VALUES

Keyword descriptions

ATOMS_LIST: integer

Keyword can be repeated.

Usage: ATOMS_LIST {INT} {INT} ..

Specifies the atoms on which the external potential will act [Edit on GitHub]

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]

FUNCTION: string

Usage: 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). [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]