JDFTx  1.7.0
RadialSchrodinger Class Reference

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

#include <RadialSchrodinger.h>


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)

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