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Hirshfeld Class Reference

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< HirshfeldAtomatoms
 List of atoms.
 
std::vector< coords_tcen
 Centers.
 

Detailed Description

Hirshfeld atomic densities.


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