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. | |
Hirshfeld atomic density.
HirshfeldAtom::HirshfeldAtom | ( | const BasisSet & | basis, |
const arma::mat & | P, | ||
double | dr = 0.001 |
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) |
Constructor.
Fill out grid