Searched refs:nuccoord (Results 1 – 6 of 6) sorted by relevance
132 coords_t nuccoord(basp->get_nuclear_coords(grids[ig].atind)); in construct_bader() local143 coords_t dRc=nuccoord-shellpoints[ip].r; in construct_bader()437 arma::mat nuccoord=basis.get_nuclear_coords(); in track_to_maximum() local473 double mindist=arma::norm(rv-nuccoord.row(0),2); in track_to_maximum()474 arma::rowvec closenuc=nuccoord.row(0); in track_to_maximum()475 for(size_t i=1;i<nuccoord.n_rows;i++) { in track_to_maximum()476 double t=arma::norm(rv-nuccoord.row(i),2); in track_to_maximum()479 closenuc=nuccoord.row(i); in track_to_maximum()
218 arma::mat nuccoord(basis.get_nuclear_coords().t()); in run_calc_num() local274 arma::mat dcoord(nuccoord); in run_calc_num()
637 std::vector<double> nuccoord=stor.get_double_vec("Current cartesian coordinates"); in form_basis() local645 nuc.r.x=nuccoord[3*i]; in form_basis()646 nuc.r.y=nuccoord[3*i+1]; in form_basis()647 nuc.r.z=nuccoord[3*i+2]; in form_basis()