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StockholderAtom Class Reference

#include <stockholder.h>

Public Member Functions

 StockholderAtom ()
 Constructor.
 
 ~StockholderAtom ()
 Destructor.
 
void fill_adaptive (const BasisSet &basis, const arma::mat &P, const Hirshfeld &hirsh, size_t atind, double dr, int nrad, int lmax, double tol, bool verbose)
 Adaptively fill the grid.
 
void fill_static (const BasisSet &basis, const arma::mat &P, size_t atind, double dr, int nrad, int l, bool verbose)
 Static fill of the grid.
 
void update (const Hirshfeld &hirsh, std::vector< double > &rho)
 Compute a new radial density.
 

Private Member Functions

void compute (const BasisSet &basis, const arma::mat &P, const std::vector< double > &shran, const std::vector< size_t > &compute_shells, double dr, size_t irad, int lmax)
 Compute molecular density on radial shell.
 
double average (const Hirshfeld &hirsh, size_t irad) const
 Compute average.
 

Private Attributes

size_t atind
 Atom index.
 
std::vector< std::vector
< double > > 
rho
 List of molecular densities.
 
std::vector< std::vector
< double > > 
weights
 and weights
 
std::vector< std::vector
< coords_t > > 
grid
 and grid points
 

Detailed Description

Iterative Stockholder atoms.

T. C. Lillestolen and R. J. Wheatley, "Atomic charge densities generated using an iterative stockholder procedure", J. Chem. Phys. 131, 144101 (2009).


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