The CP2K project : input section DENSITY_FITTING

Section DENSITY_FITTING

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%DFT%DENSITY_FITTING.

Setup parameters for density fitting (Bloechl charges). This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

NUM_GAUSS
NUM_GAUSS {integer}
Specifies the numbers of gaussian used to fit the QM density for each atomic site.
This optional keyword expects an integer. Default value: 3
PFACTOR
PFACTOR {real}
Specifies the progression factor for the gaussian exponent for each atomic site.
This optional keyword expects a real. Default value: 1.5000000000000000E+00
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 optional keyword expects a real. Default unit: [angstrom], default value: 2.6458860429500003E-01 angstrom
RADII
RADII {real} {real} .. {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 optional keyword expects a list of reals. Default unit: [angstrom].
GCUT
GCUT {real}
Cutoff for charge fit in G-space.
This optional keyword expects a real. Default value: 2.4494897427831779E+00


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