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HirshfeldAtom Class Reference

Hirshfeld atomic density. More...

#include <hirshfeld.h>

Public Member Functions

 HirshfeldAtom ()
 Dummy constructor.
 
 HirshfeldAtom (const BasisSet &basis, const arma::mat &P, double dr=0.001)
 Constructor. More...
 
 HirshfeldAtom (double dr, const std::vector< double > &rho)
 Constructor, given input density.
 
 ~HirshfeldAtom ()
 Destructor.
 
double get (double r) const
 Evaluate density at r.
 
double get_spacing () const
 Get grid spacing.
 
std::vector< double > get_rho () const
 Get densities.
 
double get_range () const
 Get the range of the atom.
 
double compute_moment (int n) const
 Calculate expectation values of radius (already includes r^2 factor)
 

Private Attributes

double dr
 Grid spacing.
 
std::vector< double > rho
 Densities.
 

Detailed Description

Hirshfeld atomic density.

Constructor & Destructor Documentation

HirshfeldAtom::HirshfeldAtom ( const BasisSet basis,
const arma::mat &  P,
double  dr = 0.001 
)

Constructor.

Fill out grid


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