Section HIRSHFELD_CONSTRAINT

• Parameters for CDFT with Hirshfeld constraint

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / CDFT / HIRSHFELD_CONSTRAINT

• This section cannot be repeated.

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • ATOMIC_RADII
  • ATOMS
  • COEFF
  • REFERENCE_CHARGE
  • SELF_CONSISTENT
  • SHAPE_FUNCTION
  • STRENGTH
  • TARGET
  • USER_RADIUS

• Keyword descriptions

  ATOMIC_RADII
  	ATOMIC_RADII {Real} ...
  	Defines custom radii to setup the spherical Gaussians.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default unit: [angstrom]

  ATOMS
  	ATOMS {Integer} ...
  	Specifies the list of atoms that are included in the constraint
  	This keyword cannot be repeated and it expects a list of integers.

  COEFF
  	COEFF {Real} ...
  	Defines coefficients for atoms included in the constraint (default is one) Use +1.0 for donor atoms and -1.0 for acceptor atoms.
  	This keyword can be repeated and it expects a list of reals.

  REFERENCE_CHARGE
  	REFERENCE_CHARGE {Keyword}
  	Charge of atomic partitioning function for Hirshfeld method.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ATOMIC
  	List of valid keywords: ATOMIC Use atomic core charges MULLIKEN Calculate Mulliken charges (NYI)

  SELF_CONSISTENT
  	SELF_CONSISTENT {Logical}
  	Calculate charges from the Hirsheld-I (self_consistent) method. This scales only the full shape function, not the added charge as in the original scheme. NYI.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SHAPE_FUNCTION
  	SHAPE_FUNCTION {Keyword}
  	Type of shape function used for Hirshfeld partitioning.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GAUSSIAN
  	List of valid keywords: DENSITY Atomic density expanded in multiple Gaussians (NYI) GAUSSIAN Single Gaussian with Colvalent radius

  STRENGTH
  	STRENGTH {Real} ...
  	Force constants of the constraints. Second value is for combined constraint and is optional.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 0.00000000E+000

  TARGET
  	TARGET {Real} ...
  	Target values of the constraints. Second value is for combined constraint and is optional.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 0.00000000E+000

  USER_RADIUS
  	USER_RADIUS {Logical}
  	Use user defined covalent radii for single Gaussian Hirshfeld partitioning. These radii are defined by the keyword ATOMIC_RADII
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.