Fix a few bugs in the localization code introduced by changes elsewhere

src/dftgrid.cpp

@@ -3007,6 +3007,8 @@ void AngularGrid::form_hirshfeld_grid(const Hirshfeld & hirsh) {
 void AngularGrid::update_shell_list() {
   // Form list of important basis functions. Shell ranges
   std::vector<double> shran=basp->get_shell_ranges();
+  if(shran.size() != basp->get_Nshells())
+    throw std::logic_error("Shell ranges not initialized\n");
   // Distances to other nuclei
   std::vector<double> nucdist=basp->get_nuclear_distances(info.atind);
 
@@ -3052,6 +3054,8 @@ void AngularGrid::update_shell_list() {
 void AngularGrid::compute_bf() {
   // Create list of shells that actually contribute. Shell ranges
   std::vector<double> shran=basp->get_shell_ranges();
+  if(shran.size() != basp->get_Nshells())
+    throw std::logic_error("Shell ranges not initialized\n");
 
   shells.clear();
   size_t Nbf=0;

src/localize.cpp

@@ -410,6 +410,8 @@ int main_guarded(int argc, char **argv) {
   settings.add_string("SizeDistribution","File to save orbital size distribution in","");
   settings.add_double("GThreshold","Threshold for convergence: norm of Riemannian gradient",1e-7);
   settings.add_double("FThreshold","Threshold for convergence: absolute change in function",DBL_MAX);
+  settings.add_double("LinDepThresh","Linear dependence threshold",1e-5);
+  settings.add_double("DFTBasisThr","Basis function screening threshold",1e-10);
   settings.add_int("Maxiter","Maximum number of iterations",50000);
   settings.add_int("Seed","Random number seed",0);
   settings.add_bool("Debug","Print out line search every iteration",false);

src/stockholder.cpp

@@ -119,6 +119,8 @@ void StockholderAtom::fill_adaptive(const BasisSet & basis, const arma::mat & P,
   std::vector<double> nucdist=basis.get_nuclear_distances(atind);
   // Shell ranges
   std::vector<double> shran=basis.get_shell_ranges();
+  if(shran.size() != basis.get_Nshells())
+    throw std::logic_error("Shell ranges not initialized\n");
 
   // Add points
   for(int irad=0;irad<nrad;irad++) {
@@ -214,6 +216,8 @@ void StockholderAtom::fill_static(const BasisSet & basis, const arma::mat & P, s
   std::vector<double> nucdist=basis.get_nuclear_distances(atind);
   // Shell ranges
   std::vector<double> shran=basis.get_shell_ranges();
+  if(shran.size() != basis.get_Nshells())
+    throw std::logic_error("Shell ranges not initialized\n");
 
   // Add points
   for(int irad=0;irad<nrad;irad++) {