17 #ifndef ERKALE_BADERGRID
18 #define ERKALE_BADERGRID
46 std::vector< std::vector<gridpoint_t> >
reggrid;
Definition: badergrid.h:37
arma::vec nuclear_charges(const arma::mat &P)
Compute nuclear charges.
Definition: badergrid.cpp:402
AngularGrid wrk
Grid worker.
Definition: badergrid.h:41
arma::vec regional_charges(const arma::mat &P)
Compute regional charges.
Definition: badergrid.cpp:391
void print_maxima() const
Print maxima.
Definition: badergrid.cpp:338
std::vector< arma::mat > regional_overlap()
Compute regional overlap matrices.
Definition: badergrid.cpp:408
bool verbose
Verbose operation?
Definition: badergrid.h:51
std::vector< coords_t > maxima
Locations of maxima.
Definition: badergrid.h:44
void construct_bader(const arma::mat &P, double thr)
Construct grid with AO overlap matrix threshold thr and classify points into regions with P...
Definition: badergrid.cpp:58
size_t get_Nmax() const
Get amount of regions.
Definition: badergrid.cpp:334
std::vector< std::vector< gridpoint_t > > reggrid
Grid points corresponding to the regions.
Definition: badergrid.h:46
Basis set.
Definition: basis.h:187
BaderGrid()
Constructor.
Definition: badergrid.cpp:41
Coordinates structure.
Definition: basis.h:50
Angular integration grid on a radial shell of an atom.
Definition: dftgrid.h:164
const BasisSet * basp
Basis set.
Definition: badergrid.h:39
~BaderGrid()
Destructor.
Definition: badergrid.cpp:44
void construct_voronoi(double tol)
Construct grid with AO overlap matrix threshold thr and classify points into Voronoi regions...
Definition: badergrid.cpp:240
void set(const BasisSet &basis, bool verbose=true, bool lobatto=false)
Set parameters.
Definition: badergrid.cpp:47
size_t Nnuc
Amount of nuclei.
Definition: badergrid.h:48