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.

• Subsections

  • none

• Keywords

  • ATOM_COEF
  • ATOM_LIST
  • EQUAL_CHARGES
  • TARGET

• Keyword descriptions

  ATOM_COEF
  	ATOM_COEF {Real} ...
  	Defines the coefficient of the atom in this linear constraint
  	This keyword cannot be repeated and it expects a list of reals.

  ATOM_LIST
  	ATOM_LIST {Integer} ... or a range {Integer}..{Integer}
  	Defines the list of atoms involved in this constraint
  	This keyword can be repeated and it expects a list of integers.

  EQUAL_CHARGES
  	EQUAL_CHARGES {Logical}
  	All atoms in ATOM_LIST are constrained to have the same charges. When using this keyword, TARGET and ATOM_COEF do not need to be set and will be ignored. Instead of using this keyword, the constraint section could be repeated.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TARGET
  	TARGET {Real}
  	the target value for the constraint
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000