#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 ![]() | |
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_t > | cen |
Atomic centers. | |
Hirshfeld | ISA |
Current iteration for individual atomic densities. | |
double | dr |
Grid spacing. | |
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).