Section DDAPC_RESTRAINT

• Use DDAPC charges in a restraint (check code for details)

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / DDAPC_RESTRAINT

• This section can be repeated and cannot be optional.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • ATOMS
  • COEFF
  • FUNCTIONAL_FORM
  • STRENGTH
  • TARGET
  • TYPE_OF_DENSITY

• Keyword descriptions

  ATOMS
  	ATOMS {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies the list of atoms that is summed in the restraint
  	This required keyword cannot be repeated and it expects a list of integers.

  COEFF
  	COEFF 1.0 -1.0
  	Defines the the coefficient of the atom in the atom list (default is one)
  	This optional keyword cannot be repeated and it expects a list of reals.

  FUNCTIONAL_FORM
  	FUNCTIONAL_FORM RESTRAINT
  	Specifies the functional form of the term added
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: RESTRAINT
  	List of valid keywords: CONSTRAINT Constraint form: s*(q-t) RESTRAINT Harmonic potential: s*(q-t)**2

  STRENGTH
  	STRENGTH {REAL}
  	force constant of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-01

  TARGET
  	TARGET {REAL}
  	target value of the restraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  TYPE_OF_DENSITY
  	TYPE_OF_DENSITY (FULL|SPIN)
  	Specifies the type of density used for the fitting
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: FULL Full density SPIN Spin density