Section HIRSHFELD_CONSTRAINT

• Parameters for CDFT with a Gaussian Hirshfeld constraint.

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

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ATOMIC_CUTOFF
  • ATOMIC_RADII
  • ATOMS_MEMORY
  • EPS_CUTOFF
  • GAUSSIAN_RADIUS
  • GAUSSIAN_SHAPE
  • PRINT_DENSITY
  • SHAPE_FUNCTION
  • USE_ATOMIC_CUTOFF
  • USE_BOHR

• Keyword descriptions

  ATOMIC_CUTOFF
  	ATOMIC_CUTOFF {Real}
  	Numerical cutoff for calculation of Hirshfeld densities.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  ATOMIC_RADII
  	ATOMIC_RADII {Real} ...
  	Defines custom radii to setup the spherical Gaussians. Give one value per element in the same order as they appear in the input coordinates.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default unit: [angstrom]

  ATOMS_MEMORY
  	ATOMS_MEMORY {Integer}
  	Number of atomic gradients to store in memory.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 80

  EPS_CUTOFF
  	EPS_CUTOFF {Real}
  	Numerical cutoff for calculation of weight function.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-012

  GAUSSIAN_RADIUS
  	GAUSSIAN_RADIUS {Real}
  	Radius parameter controlling the creation of Gaussians.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.00000000E+000
  	Default unit: [angstrom]

  GAUSSIAN_SHAPE
  	GAUSSIAN_SHAPE {Keyword}
  	Specifies the type of Gaussian used for SHAPE_FUNCTION GAUSSIAN.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEFAULT
  	List of valid keywords: COVALENT Use covalent radii to construct Gaussians. DEFAULT Use covalent radii (in angstrom) to construct Gaussians, but fixed 1.0_dp radius for elements with a radius larger than this value. SINGLE Single Gaussian for all atom types with radius given by GAUSSIAN_RADIUS. USER Use user defined radii (keyword ATOMIC_RADII) to construct Gaussians. VDW Use van der Waals radii to construct Gaussians.

  PRINT_DENSITY
  	PRINT_DENSITY {Logical}
  	Logical to control printing of Hirshfeld densities to .cube file.
  	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 terms of multiple Gaussians. GAUSSIAN One Gaussian per atom with radius determined by the keyword GAUSSIAN_SHAPE.

  USE_ATOMIC_CUTOFF
  	USE_ATOMIC_CUTOFF {Logical}
  	Logical to control use of ATOMIC_CUTOFF.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  USE_BOHR
  	USE_BOHR {Logical}
  	Convert the Gaussian radius from angstrom to bohr. This results in a larger Gaussian than without unit conversion.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.