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HirshfeldI Class Reference

#include <hirshfeldi.h>

Public Member Functions

 HirshfeldI ()
 Dummy constructor.
 
 ~HirshfeldI ()
 Destructor.
 
void compute (const BasisSet &basis, const arma::mat &P, std::string method="HF", double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true)
 Compute decomposition. Tolerance for change in the integral $ \int_0^\infty r^2 | \rho_n(r) - \rho_o(r) | dr $, grid spacing, and change in charge species to compute.
 
void compute_load (const BasisSet &basis, const arma::mat &P, double tol=1e-5, double dr=0.001, int dq=2, bool verbose=true)
 Compute decomposition, but load atomic densities from files.
 
Hirshfeld get () const
 Get the decomposition.
 

Private Member Functions

void solve (const BasisSet &basis, const arma::mat &P, double tol, bool verbose)
 Solve the charges.
 
void iterate (const BasisSet &basis, const arma::mat &P, arma::vec &q, double tol, bool verbose)
 Iteratively refine charges.
 
Hirshfeld get (const arma::vec &Q)
 Get new Hirshfeld composition.
 

Private Attributes

std::vector< std::vector
< std::vector< double > > > 
atoms
 Individual atomic densities.
 
std::vector< std::vector< int > > atQ
 Charges.
 
std::vector< coords_tcen
 Atomic centers.
 
Hirshfeld ISA
 Current iteration for individual atomic densities.
 
double dr
 Grid spacing.
 

Detailed Description

Iterative Hirshfeld atoms.

P. Bultinck, Ch. Van Alsenoy, P. W. Ayers, and R. Carbó-Dorca, "Critical analysis and extension of the Hirshfeld atoms in molecules", J. Chem. Phys. 126, 144111 (2007).


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