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