High-level API for Cartesian T-tensor multipole interaction calculations. More...

#include <cartesian_interaction.h>

Public Member Functions
	CartesianInteractions ()=default

	CartesianInteractions (const Config &config)

double	compute_interaction_energy (const occ::dma::Mult &mult1, const Vec3 &pos1, const occ::dma::Mult &mult2, const Vec3 &pos2) const
	Compute electrostatic interaction energy between two multipoles.

double	compute_interaction_energy (const occ::dma::Mult &mult1, const Vec3 &pos1, const Mat3 &rot1, const occ::dma::Mult &mult2, const Vec3 &pos2, const Mat3 &rot2) const
	Body-frame variant: multipoles defined in body frame, rotated to lab.

const Config &	config () const

Detailed Description

High-level API for Cartesian T-tensor multipole interaction calculations.

This engine computes electrostatic interaction energies between multipole distributions using the Cartesian interaction tensor approach:

E = sum_{tuv,t'u'v'} m^A_{tuv} * T_{t+t',u+u',v+v'} * m^B_{t'u'v'}

where m^A absorbs the (-1)^l sign and 1/(t!u!v!) factorial, and m^B absorbs only the 1/(t'!u'!v'!) factorial.

Intended to run side-by-side with the S-function engine for cross-validation and benchmarking.

Constructor & Destructor Documentation

occ::mults::CartesianInteractions::CartesianInteractions ( )

default

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

explicit

double occ::mults::CartesianInteractions::compute_interaction_energy	(	const occ::dma::Mult &	mult1,
		const Vec3 &	pos1,
		const Mat3 &	rot1,
		const occ::dma::Mult &	mult2,
		const Vec3 &	pos2,
		const Mat3 &	rot2
	)		const

Body-frame variant: multipoles defined in body frame, rotated to lab.

Parameters

rot1	Rotation matrix for molecule 1 (body to lab)
rot2	Rotation matrix for molecule 2 (body to lab)

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

Compute electrostatic interaction energy between two multipoles.

Parameters

mult1	First multipole distribution (spherical, Stone convention)
pos1	Position of first multipole
mult2	Second multipole distribution
pos2	Position of second multipole

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

inline

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