Section CONSTRAINT

• specifies a linear constraint on the fitted charges.This can be used to give equal values to equivalent atoms.sum over atom_list c_i * q_i = t

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / RESP / CONSTRAINT

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ATOM_COEF
  • ATOM_LIST
  • TARGET

• Keyword descriptions

  ATOM_COEF
  	ATOM_COEF 1.0 -1.0
  	Defines the the coefficient of the atom in this this linear constraint
  	This optional keyword cannot be repeated and it expects a list of reals.

  ATOM_LIST
  	ATOM_LIST 3 4
  	Defines the list of atoms involved in this constraint
  	This optional keyword cannot be repeated and it expects a list of integers.

  TARGET
  	TARGET 0.0
  	the target value for the constraint
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00