Hirshfeld atomic densities. More...
#include <hirshfeld.h>
Public Member Functions | |
Hirshfeld () | |
Dummy constructor. | |
~Hirshfeld () | |
Destructor. | |
void | set (const std::vector< coords_t > &cen, double dr, const std::vector< std::vector< double > > &rho) |
Set atoms. | |
std::vector< std::vector < double > > | get_rho () const |
Get atomic densities. | |
void | compute (const BasisSet &basis, std::string method) |
Compute. | |
void | load (const BasisSet &basis) |
Load from checkpoints. | |
double | get_density (size_t inuc, const coords_t &r) const |
Evaluate density at r. | |
double | get_weight (size_t inuc, const coords_t &r) const |
Evaluate weight at r. | |
double | get_range (size_t inuc) const |
Get range of atom. | |
double | compute_moment (size_t inuc, int n) const |
Calculate expectation values of radius (already includes r^2 factor) | |
void | print_densities () const |
Print densities. | |
Protected Attributes | |
std::vector< HirshfeldAtom > | atoms |
List of atoms. | |
std::vector< coords_t > | cen |
Centers. | |
Hirshfeld atomic densities.