occ::mults::MultipoleInteractions Class Reference

High-level API for multipole electrostatic calculations. More...

#include <multipole_interactions.h>

Classes
struct	Config
	Configuration for interaction calculations. More...

Public Member Functions
	MultipoleInteractions ()
	MultipoleInteractions (const Config &config)
double	compute_esp (const occ::dma::Mult &multipole, const Vec3 &site_position, const Vec3 &eval_point) const
	Compute electrostatic potential at a point.
std::vector< double >	compute_esp_grid (const occ::dma::Mult &multipole, const Vec3 &site_position, Mat3NConstRef eval_points) const
	Compute ESP at multiple points (batch)
double	compute_interaction_energy (const occ::dma::Mult &mult1, const Vec3 &pos1, const occ::dma::Mult &mult2, const Vec3 &pos2) const
	Compute interaction energy between two multipoles.
const Config &	config () const
const SFunctionEvaluator &	evaluator () const

Detailed Description

High-level API for multipole electrostatic calculations.

Provides optimized multipole interaction calculations using:

• Term filtering to skip zero multipole components (75-99% reduction)
• Batch S-function evaluation
• Pre-computed coefficients

This is the recommended API for production use.

Constructor & Destructor Documentation

MultipoleInteractions() [1/2]

occ::mults::MultipoleInteractions::MultipoleInteractions ( )

inline

MultipoleInteractions() [2/2]

occ::mults::MultipoleInteractions::MultipoleInteractions ( const Config &  config )

explicit

Member Function Documentation

compute_esp()

double occ::mults::MultipoleInteractions::compute_esp	(	const occ::dma::Mult &	multipole,
		const Vec3 &	site_position,
		const Vec3 &	eval_point
	)		const

Compute electrostatic potential at a point.

ESP is computed as interaction energy between multipole and unit charge. Uses term filtering to skip zero multipole components.

Parameters

multipole	Multipole distribution at site
site_position	Position of multipole site
eval_point	Position where ESP is evaluated

Returns

ESP value in atomic units

compute_esp_grid()

std::vector< double > occ::mults::MultipoleInteractions::compute_esp_grid	(	const occ::dma::Mult &	multipole,
		const Vec3 &	site_position,
		Mat3NConstRef	eval_points
	)		const

Compute ESP at multiple points (batch)

More efficient than calling compute_esp() in a loop because the term list is built once and reused.

Parameters

multipole	Multipole distribution
site_position	Position of multipole site
eval_points	3xN matrix where each column is an evaluation point

Returns

Vector of ESP values (N elements, same order as eval_points columns)

compute_interaction_energy()

double occ::mults::MultipoleInteractions::compute_interaction_energy	(	const occ::dma::Mult &	mult1,
		const Vec3 &	pos1,
		const occ::dma::Mult &	mult2,
		const Vec3 &	pos2
	)		const

Compute interaction energy between two multipoles.

Uses term filtering and batch evaluation for optimal performance. Typically 3-5x faster than naive evaluation for hexadecapole interactions.

Parameters

mult1	First multipole distribution
pos1	Position of first multipole
mult2	Second multipole distribution
pos2	Position of second multipole

Returns

Interaction energy in atomic units

config()

const Config & occ::mults::MultipoleInteractions::config ( ) const

inline

evaluator()

const SFunctionEvaluator & occ::mults::MultipoleInteractions::evaluator ( ) const

inline

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

• /home/runner/work/occ/occ/include/occ/mults/multipole_interactions.h