Handles analytical calculation of multipole moments using Gauss-Hermite quadrature. More...

#include <multipole_calculator.h>

Public Member Functions
	AnalyticalIntegrator (const DMASettings &settings)
void	calculate_primitive_contribution (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, Mult &qt) const
	Calculate multipole contribution from a primitive pair.

Detailed Description

Handles analytical calculation of multipole moments using Gauss-Hermite quadrature.

Constructor & Destructor Documentation

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

void occ::dma::AnalyticalIntegrator::calculate_primitive_contribution	(	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,
		Mult &	qt ) const

Calculate multipole contribution from a primitive pair.

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