Section DENSITY_FITTING

• Setup parameters for density fitting (Bloechl charges or density derived atomic point charges (DDAPC) charges)

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / DENSITY_FITTING

• This section cannot be repeated.

• This section cites the following reference: [BLOCHL1995]

• Subsections

  • PROGRAM_RUN_INFO

• Keywords

  • GCUT
  • MIN_RADIUS
  • NUM_GAUSS
  • PFACTOR
  • RADII

• Keyword descriptions

  GCUT
  	GCUT {Real}
  	Cutoff for charge fit in G-space.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.44948974E+000

  MIN_RADIUS
  	MIN_RADIUS {Real}
  	Specifies the smallest radius of the gaussian used in the fit. All other radius are obtained with the progression factor.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.64588604E-001
  	Default unit: [angstrom]

  NUM_GAUSS
  	NUM_GAUSS {Integer}
  	Specifies the numbers of gaussian used to fit the QM density for each atomic site.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  PFACTOR
  	PFACTOR {Real}
  	Specifies the progression factor for the gaussian exponent for each atomic site.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.50000000E+000

  RADII
  	RADII {Real} ...
  	Specifies all the radius of the gaussian used in the fit for each atomic site. The use of this keyword disables all other keywords of this section.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default unit: [angstrom]