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 ![]() | |
~Stockholder () | |
Destructor. | |
Hirshfeld | get () const |
Get the decomposition. | |
Private Attributes | |
std::vector< StockholderAtom > | atoms |
Atomic grids. | |
std::vector< coords_t > | cen |
Atom centers. | |
Hirshfeld | ISA |
Spherical atoms. | |
Stockholder grid.