ERKALE
ERKALE - DFT from Hel
 All Classes Functions Variables Friends Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
BaderGrid Class Reference

#include <badergrid.h>

Public Member Functions

 BaderGrid ()
 Constructor.
 
 ~BaderGrid ()
 Destructor.
 
void set (const BasisSet &basis, bool verbose=true, bool lobatto=false)
 Set parameters.
 
void construct_bader (const arma::mat &P, double thr)
 Construct grid with AO overlap matrix threshold thr and classify points into regions with P.
 
void construct_voronoi (double tol)
 Construct grid with AO overlap matrix threshold thr and classify points into Voronoi regions.
 
size_t get_Nmax () const
 Get amount of regions.
 
arma::vec regional_charges (const arma::mat &P)
 Compute regional charges.
 
arma::vec nuclear_charges (const arma::mat &P)
 Compute nuclear charges.
 
std::vector< arma::mat > regional_overlap ()
 Compute regional overlap matrices.
 
arma::mat regional_overlap (size_t ireg)
 Compute regional overlap matrix.
 

Private Member Functions

void print_maxima () const
 Print maxima.
 

Private Attributes

const BasisSetbasp
 Basis set.
 
AngularGrid wrk
 Grid worker.
 
std::vector< coords_tmaxima
 Locations of maxima.
 
std::vector< std::vector
< gridpoint_t > > 
reggrid
 Grid points corresponding to the regions.
 
size_t Nnuc
 Amount of nuclei.
 
bool verbose
 Verbose operation?
 

Detailed Description

The algorithms here are original work, but actually are very much similar to the work in

J. I. Rodríguez, A. M. Köster, P. W. Ayers, A. Santos-Valle, A. Vela, and G. Merino, "An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces", J. Comp. Chem. 30, 1082 (2009). Integration over Bader regions


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