occ::dma::AnalyticalIntegrator Class Reference

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

AnalyticalIntegrator()

occ::dma::AnalyticalIntegrator::AnalyticalIntegrator

(

const DMASettings &

settings

)

Member Function Documentation

calculate_primitive_contribution()

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.

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

• /home/runner/work/occ/occ/include/occ/dma/multipole_calculator.h