Handles 1D multipole shifting operations along a single axis. More...

#include <linear_multipole_shifter.h>

Public Member Functions
	LinearMultipoleShifter (double position, Mult &multipoles, const Mat3N &site_positions, const Vec &site_radii, const IVec &site_limits, std::vector< Mult > &site_multipoles, int max_rank)
	Construct a shifter for moving multipoles to sites along an axis.

void	move_to_sites ()
	Move multipoles from source position to nearest appropriate sites.

Static Public Member Functions
static void	shift_along_axis (const Mult &source, int l1, int m1, Mult &destination, int m2, double displacement)
	Shift multipoles along the axis between two points.

Detailed Description

Handles 1D multipole shifting operations along a single axis.

This class encapsulates the functionality for shifting multipole moments along a linear axis (typically z-axis) and moving them between sites. It provides a modern C++ interface for operations that were originally implemented as separate shiftz/movez functions.

Constructor & Destructor Documentation

◆ LinearMultipoleShifter()

occ::dma::LinearMultipoleShifter::LinearMultipoleShifter	(	double	position,
		Mult &	multipoles,
		const Mat3N &	site_positions,
		const Vec &	site_radii,
		const IVec &	site_limits,
		std::vector< Mult > &	site_multipoles,
		int	max_rank
	)

Construct a shifter for moving multipoles to sites along an axis.

Parameters

position	Source position along the axis
multipoles	Source multipoles to be moved
site_positions	Matrix of site positions (only z-component used)
site_radii	Vector of site radii
site_limits	Vector of maximum multipole ranks for each site
site_multipoles	Vector of multipoles at each site
max_rank	Maximum multipole rank to consider

Member Function Documentation

◆ move_to_sites()

void occ::dma::LinearMultipoleShifter::move_to_sites ( )

Move multipoles from source position to nearest appropriate sites.

This implements the logic from the original movez function, distributing multipoles to the nearest sites along the axis based on distance and site limits.

◆ shift_along_axis()

static void occ::dma::LinearMultipoleShifter::shift_along_axis	(	const Mult &	source,
		int	l1,
		int	m1,
		Mult &	destination,
		int	m2,
		double	displacement
	)

static

Shift multipoles along the axis between two points.