RadialSchrodinger Class Reference

Radial schrodinger equation solver (non-interacting eigen-problem for an atom) More...

#include <RadialSchrodinger.h>

Classes
struct	Outputs
	Optional outputs from compute: retrieve all non-null quantities. More...

Public Member Functions
	RadialSchrodinger (const std::vector< double > &rArr, const std::vector< double > &drArr, const std::vector< double > &V, double Z, size_t iMatch=0.)
std::vector< std::vector< double > >	getFillings (double nElectrons, std::vector< std::vector< double > > *Eptr=0)
double	compute (const std::vector< std::vector< double > > &F, Outputs outputs)
	Compute total non-interacting energy of atom, given its fillings, and collect any optional outputs.

Detailed Description

Radial schrodinger equation solver (non-interacting eigen-problem for an atom)

Constructor & Destructor Documentation

RadialSchrodinger()

RadialSchrodinger::RadialSchrodinger	(	const std::vector< double > &	rArr,
		const std::vector< double > &	drArr,
		const std::vector< double > &	V,
		double	Z,
		size_t	iMatch = 0.
	)

Create a radial atom on grid specified by rArr and drArr, with potential V-Z/r iMatch sets the grid point at which matching occurs, and is set to the middle if 0 or unspecified

Member Function Documentation

getFillings()

std::vector< std::vector<double> > RadialSchrodinger::getFillings	(	double	nElectrons,
		std::vector< std::vector< double > > *	Eptr = 0
	)

Determine the optimum eigenfunction fillings (indexed by l and then nNodes) Optionally retrieve the corresponding eigenvalues (if Eptr is non-null)

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

• electronic/RadialSchrodinger.h