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Stockholder Class Reference

Stockholder grid. More...

#include <stockholder.h>

Public Member Functions

 Stockholder (const BasisSet &basis, const arma::mat &P, double tol=1e-5, double dr=0.01, int nrad=851, int l0=3, int lmax=131, bool verbose=true)
 Constructor. Tolerance for change in the integral $ \int_0^\infty r^2 | \rho_n(r) - \rho_o(r) | dr $.
 
 ~Stockholder ()
 Destructor.
 
Hirshfeld get () const
 Get the decomposition.
 

Private Attributes

std::vector< StockholderAtomatoms
 Atomic grids.
 
std::vector< coords_tcen
 Atom centers.
 
Hirshfeld ISA
 Spherical atoms.
 

Detailed Description

Stockholder grid.


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