Handles numerical integration on grids. More...

#include <multipole_calculator.h>

Public Member Functions
	GridIntegrator (const DMASettings &settings)

void	add_primitive_to_grid (const qm::Shell &shell_i, const qm::Shell &shell_j, int i_prim, int j_prim, double fac, const Mat &d_block, const Vec3 &P, const Mat3N &grid_points, Vec &rho, double etol) const
	Add primitive contribution to grid density.

void	process_grid_density (const Vec &rho, const Mat3N &grid_points, const Vec &grid_weights, const std::vector< std::pair< size_t, size_t > > &atom_blocks, const DMASites &sites, std::vector< Mult > &site_multipoles) const
	Process grid density to extract multipoles.

Detailed Description

Handles numerical integration on grids.

Constructor & Destructor Documentation

occ::dma::GridIntegrator::GridIntegrator ( const DMASettings & settings )

void occ::dma::GridIntegrator::add_primitive_to_grid	(	const qm::Shell &	shell_i,
		const qm::Shell &	shell_j,
		int	i_prim,
		int	j_prim,
		double	fac,
		const Mat &	d_block,
		const Vec3 &	P,
		const Mat3N &	grid_points,
		Vec &	rho,
		double	etol
	)		const

Add primitive contribution to grid density.

void occ::dma::GridIntegrator::process_grid_density	(	const Vec &	rho,
		const Mat3N &	grid_points,
		const Vec &	grid_weights,
		const std::vector< std::pair< size_t, size_t > > &	atom_blocks,
		const DMASites &	sites,
		std::vector< Mult > &	site_multipoles
	)		const

Process grid density to extract multipoles.

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