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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.


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