Per-point derivatives of Becke-partitioned weights. More...

#include <grid_utils.h>

Public Member Functions
	BeckeWeightDerivative (const Mat3N &positions, const Vec &radii, bool treutler_ahlrichs)
bool	operator() (const Vec3 &r, double w, int parent, Mat3N &dw) const
	Returns false (dw zero) when the weight vanishes.
Mat	batch (Eigen::Ref< const Mat3N > points, Eigen::Ref< const Vec > w, int parent) const
	The same for a batch of points with one parent: row g holds dw_g (3 x natom, column-major: 3 A + x).

Detailed Description

Per-point derivatives of Becke-partitioned weights.

For a point r attached to parent atom A with partitioned weight w, operator() fills dw (3 x natoms) with dw/dR_B for every atom B, the parent's column by translational invariance. Same partition (Becke cell function, Becke or Treutler-Ahlrichs size adjustment) as calculate_atomic_grid_weights.

Constructor & Destructor Documentation

◆ BeckeWeightDerivative()

occ::numint::BeckeWeightDerivative::BeckeWeightDerivative	(	const Mat3N &	positions,
		const Vec &	radii,
		bool	treutler_ahlrichs )

Member Function Documentation

◆ batch()

Mat occ::numint::BeckeWeightDerivative::batch	(	Eigen::Ref< const Mat3N >	points,
		Eigen::Ref< const Vec >	w,
		int	parent ) const

The same for a batch of points with one parent: row g holds dw_g (3 x natom, column-major: 3 A + x).

◆ operator()()

bool occ::numint::BeckeWeightDerivative::operator()	(	const Vec3 &	r,
		double	w,
		int	parent,
		Mat3N &	dw ) const

Returns false (dw zero) when the weight vanishes.

The documentation for this class was generated from the following file:

/home/runner/work/occ/occ/include/occ/numint/grid_utils.h