static int
psdist(Point p, Point a, Point b)
{
int num, den;
p = subpt(p, a);
b = subpt(b, a);
num = p.x*b.x + p.y*b.y;
if(num <= 0)
return normsq(p);
den = normsq(b);
if(num >= den)
return normsq(subpt(b, p));
return normsq(subpt(divpt(mulpt(b, num), den), p));
}
void BaderGrid::construct_voronoi(double otoler) {
// Amount of radial shells on the atoms
std::vector<size_t> nrad(basp->get_Nnuc());
Timer t;
// Form radial shells
std::vector<angshell_t> grids;
for(size_t iat=0;iat<basp->get_Nnuc();iat++) {
angshell_t sh;
sh.atind=iat;
sh.cen=basp->get_nuclear_coords(iat);
sh.tol=otoler*PRUNETHR;
// Compute necessary number of radial points for atom
size_t nr=std::max(20,(int) round(-5*(3*log10(otoler)+8-element_row[basp->get_Z(iat)])));
// Get Chebyshev nodes and weights for radial part
std::vector<double> rad, wrad;
radial_chebyshev_jac(nr,rad,wrad);
nr=rad.size(); // Sanity check
nrad[iat]=nr;
// Loop over radii
for(size_t irad=0;irad<nr;irad++) {
sh.R=rad[irad];
sh.w=wrad[irad];
grids.push_back(sh);
}
}
// List of grid points
std::vector<gridpoint_t> points;
// Initialize list of maxima
maxima.clear();
reggrid.clear();
for(size_t i=0;i<basp->get_Nnuc();i++) {
nucleus_t nuc(basp->get_nucleus(i));
if(!nuc.bsse) {
// Add to list
maxima.push_back(nuc.r);
std::vector<gridpoint_t> ghlp;
reggrid.push_back(ghlp);
}
}
Nnuc=maxima.size();
for(size_t ig=0;ig<grids.size();ig++) {
// Construct the shell
wrk.set_grid(grids[ig]);
grids[ig]=wrk.construct_becke(otoler/nrad[grids[ig].atind]);
// Form the grid again
wrk.form_grid();
// Extract the points on the shell
std::vector<gridpoint_t> shellpoints(wrk.get_grid());
// Loop over the points on the shell
for(size_t ip=0;ip<shellpoints.size();ip++) {
// Compute distances to atoms
arma::vec dist(maxima.size());
for(size_t ia=0;ia<maxima.size();ia++)
dist(ia)=normsq(shellpoints[ip].r-maxima[ia]);
// Region is
arma::uword idx;
dist.min(idx);
// Assign point to atom
reggrid[idx].push_back(shellpoints[ip]);
}
}
if(verbose) {
printf("Voronoi grid constructed in %s.\n",t.elapsed().c_str());
// Amount of integration points
arma::uvec np(basp->get_Nnuc());
np.zeros();
// Amount of function values
arma::uvec nf(basp->get_Nnuc());
nf.zeros();
for(size_t i=0;i<grids.size();i++) {
np(grids[i].atind)+=grids[i].np;
nf(grids[i].atind)+=grids[i].nfunc;
}
printf("Composition of atomic integration grid:\n %7s %7s %10s\n","atom","Npoints","Nfuncs");
for(size_t i=0;i<basp->get_Nnuc();i++)
printf(" %4i %-2s %7i %10i\n",(int) i+1, basp->get_symbol(i).c_str(), (int) np(i), (int) nf(i));
printf("\nAmount of grid points in the atomic regions:\n %7s %7s\n","region","Npoints");
for(size_t i=0;i<reggrid.size();i++)
printf(" %4i %7i\n",(int) i+1, (int) reggrid[i].size());
fflush(stdout);
}
}
// compute magnitude of Vector3D this
inline float norm() const { return sqrtf(normsq()); }
