#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 | |
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).