17 #ifndef ERKALE_HIRSHFELDI
18 #define ERKALE_HIRSHFELDI
20 #include "hirshfeld.h"
31 std::vector< std::vector< std::vector<double> > >
atoms;
33 std::vector< std::vector<int> >
atQ;
35 std::vector<coords_t>
cen;
43 void solve(
const BasisSet & basis,
const arma::mat & P,
double tol,
bool verbose);
45 void iterate(
const BasisSet & basis,
const arma::mat & P, arma::vec & q,
double tol,
bool verbose);
56 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);
58 void compute_load(
const BasisSet & basis,
const arma::mat & P,
double tol=1e-5,
double dr=0.001,
int dq=2,
bool verbose=
true);
void iterate(const BasisSet &basis, const arma::mat &P, arma::vec &q, double tol, bool verbose)
Iteratively refine charges.
Definition: hirshfeldi.cpp:219
std::vector< std::vector< std::vector< double > > > atoms
Individual atomic densities.
Definition: hirshfeldi.h:31
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 , grid spacing, and change in charge spec...
Definition: hirshfeldi.cpp:32
double dr
Grid spacing.
Definition: hirshfeldi.h:40
Hirshfeld ISA
Current iteration for individual atomic densities.
Definition: hirshfeldi.h:38
void solve(const BasisSet &basis, const arma::mat &P, double tol, bool verbose)
Solve the charges.
Definition: hirshfeldi.cpp:186
~HirshfeldI()
Destructor.
Definition: hirshfeldi.cpp:29
Basis set.
Definition: basis.h:187
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.
Definition: hirshfeldi.cpp:110
std::vector< std::vector< int > > atQ
Charges.
Definition: hirshfeldi.h:33
Hirshfeld atomic densities.
Definition: hirshfeld.h:59
Definition: hirshfeldi.h:29
std::vector< coords_t > cen
Atomic centers.
Definition: hirshfeldi.h:35
HirshfeldI()
Dummy constructor.
Definition: hirshfeldi.cpp:25