occ::dma Namespace Reference

Classes
class	AnalyticalIntegrator
	Handles analytical calculation of multipole moments using Gauss-Hermite quadrature. More...
class	BinomialCoefficients
	Class to compute and store binomial coefficients. More...
class	DMACalculator
struct	DMAResult
struct	DMASettings
struct	DMASites
class	GridIntegrator
	Handles numerical integration on grids. More...
struct	LinearDMASettings
	Settings for linear multipole analysis. More...
class	LinearMultipoleCalculator
	Calculator for distributed multipole analysis of linear molecules. More...
class	LinearMultipoleShifter
	Handles 1D multipole shifting operations along a single axis. More...
struct	Mult
class	MultipoleCalculator
	Main calculator for multipole moments. More...
class	MultipoleShifter

Functions
void	addqlm (int l, int lmax, double f, Eigen::Ref< const Vec > gx, Eigen::Ref< const Vec > gy, Eigen::Ref< const Vec > gz, Mult &out)
void	addql0 (int l, double f, Eigen::Ref< const Vec > gx, Eigen::Ref< const Vec > gy, Eigen::Ref< const Vec > gz, Mult &out)
Vec	gauss_hermite_points (int n)
Vec	gauss_hermite_weights (int n)
void	shiftz (const Mult &source, int l1, int m1, Mult &destination, int m2, double displacement)
	Convenience function for 1D multipole shifting.
void	movez (Mult &multipoles, double position, const Mat3N &site_positions, const Vec &site_radii, const IVec &site_limits, std::vector< Mult > &site_multipoles, int max_rank)
	Convenience function for moving multipoles to sites along an axis.
void	solid_harmonics (Eigen::Ref< const Vec3 > pos, int j, Eigen::Ref< Vec > r)

Function Documentation

addql0()

void occ::dma::addql0	(	int	l,
		double	f,
		Eigen::Ref< const Vec >	gx,
		Eigen::Ref< const Vec >	gy,
		Eigen::Ref< const Vec >	gz,
		Mult &	out
	)

addqlm()

void occ::dma::addqlm	(	int	l,
		int	lmax,
		double	f,
		Eigen::Ref< const Vec >	gx,
		Eigen::Ref< const Vec >	gy,
		Eigen::Ref< const Vec >	gz,
		Mult &	out
	)

gauss_hermite_points()

Vec occ::dma::gauss_hermite_points

(

int

n

)

gauss_hermite_weights()

Vec occ::dma::gauss_hermite_weights

(

int

n

)

movez()

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

Convenience function for moving multipoles to sites along an axis.

Parameters

multipoles	Multipole moments to be moved
position	Source position along the axis
site_positions	Matrix of site positions
site_radii	Vector of site radii
site_limits	Vector of maximum rank for each site
site_multipoles	Vector of multipoles at each site
max_rank	Maximum multipole rank

shiftz()

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

Convenience function for 1D multipole shifting.

Parameters

source	Source multipoles
l1	Minimum rank to shift
m1	Maximum rank to shift from source
destination	Destination multipoles
m2	Maximum rank to keep at destination
displacement	Displacement along the axis

solid_harmonics()

void occ::dma::solid_harmonics	(	Eigen::Ref< const Vec3 >	pos,
		int	j,
		Eigen::Ref< Vec >	r
	)