Section GENPOT

• This section specifies the input parameters for a generic potential type.A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** or alternatively ^, whereas symbols for brackets must be (). The function parser recognizes the (single argument) Fortran 90 intrinsic functions abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan. Parsing for INTRINSIC functions is CASE INsensitive.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / NONBONDED / GENPOT

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOMS
  • FUNCTION
  • PARAMETERS
  • RCUT
  • RMAX
  • RMIN
  • UNITS
  • VALUES
  • VARIABLES

• Keyword descriptions

  ATOMS
  	ATOMS {KIND1} {KIND2}
  	Defines the atomic kind involved in the generic potential
  	This required keyword cannot be repeated and it expects precisely 2 words.

  FUNCTION
  	FUNCTION A*EXP(-B*X^2)/X+D*LOG10(X)
  	Specifies the functional form in mathematical notation.
  	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.

  RCUT
  	RCUT {REAL}
  	Defines the cutoff parameter of the generic potential
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+01
  	Default unit: [angstrom]

  RMAX
  	RMAX {REAL}
  	Defines the upper bound of the potential. If not set the range is the full range generate by the spline
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  RMIN
  	RMIN {REAL}
  	Defines the lower bound of the potential. If not set the range is the full range generate by the spline
  	This required keyword cannot be repeated and it expects precisely one real.
  	Default unit: [angstrom]

  UNITS
  	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.
  	This optional 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 variable of the functional form.
  	This required keyword cannot be repeated and it expects a list of words.