cleanup of debug info

src/analyticfunctions/CUBEfunction.cpp

@@ -78,6 +78,7 @@ double CUBEfunction::evalf(const mrcpp::Coord<3> &r) const {
 
     // do the trilinear interpolation naively without loops or any logic (just plug in the equations)
     // Do a sanity check on the point we are evaluating at is in the cube or not. If not return 0.
+    // this should be potentially done before any operations, to save time
     std::vector<double> on_edge;
     std::transform(coeff.cbegin(), coeff.cend(), N_steps.cbegin(), std::back_inserter(on_edge), [](const auto &ci, const auto &Ni) {
         double di = ci - (Ni - 1.0);

src/scf_solver/LinearResponseSolver.cpp

@@ -71,10 +71,6 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockOperator &F
     OrbitalVector &Phi_0 = mol.getOrbitals();
     OrbitalVector &X_n = mol.getOrbitalsX();
     OrbitalVector &Y_n = mol.getOrbitalsY();
-    MSG_INFO("size of X vector" << X_n.size());
-    MSG_INFO("0-th element of X vector" << orbital::get_norms(X_n));
-    MSG_INFO("size of Y vector" << Y_n.size());
-    MSG_INFO("0-th element of X vector" << orbital::get_norms(Y_n));
     ComplexMatrix &F_mat_0 = mol.getFockMatrix();
     ComplexMatrix F_mat_x = F_mat_0 + omega * ComplexMatrix::Identity(Phi_0.size(), Phi_0.size());
     ComplexMatrix F_mat_y = F_mat_0 - omega * ComplexMatrix::Identity(Phi_0.size(), Phi_0.size());
@@ -91,11 +87,6 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockOperator &F
     double orb_prec = adjustPrecision(err_o);
     F_1.setup(orb_prec);
     double prop = F_1.perturbation().trace(Phi_0, X_n, Y_n).real();
-    auto xx = orbital::get_squared_norms(X_n).sum();
-    auto yy = orbital::get_squared_norms(Y_n).sum();
-    MSG_INFO("XX -YY " << xx - yy);
-    MSG_INFO("xx " << xx);
-    MSG_INFO("yy " << yy);
     this->property.push_back(prop);
 
     // Setup Helmholtz operators (fixed, based on unperturbed system)
@@ -234,11 +225,6 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockOperator &F
         mrcpp::print::header(2, "Computing symmetric property");
         t_lap.start();
         prop = F_1.perturbation().trace(Phi_0, X_n, Y_n).real();
-        auto xx = orbital::get_squared_norms(X_n).sum();
-        auto yy = orbital::get_squared_norms(Y_n).sum();
-        MSG_INFO("xx " << xx);
-        MSG_INFO("yy " << yy);
-        MSG_INFO("XX -YY " << xx - yy);
         mrcpp::print::footer(2, t_lap, 2);
         if (plevel == 1) mrcpp::print::time(1, "Computing symmetric property", t_lap);