place all vtk density plots in a single file

m-a-d-n-e-s-s · Sep 18, 2023 · 3bd22c2 · 3bd22c2
1 parent 7c2c455
commit 3bd22c2
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Showing 3 changed files with 37 additions and 2 deletions.
diff --git a/src/apps/molresponse/Plot_VTK.cc b/src/apps/molresponse/Plot_VTK.cc
@@ -157,6 +157,38 @@ namespace madness {
             state_number++;
         });
     }
+    void do_response_density_vtk_plots_new(World &world, int npt_plot, double L, const Molecule &molecule,
+                                           const real_function_3d &ground_density,
+                                           const vector_real_function_3d &response_density) {
+        // Stuff needed to plot
+        //
+        Vector<double, 3> box_lo{-L / 4, -L / 4, -L / 4};
+        Vector<double, 3> box_hi{L / 4, L / 4, L / 4};
+
+
+        std::string vtk_dir = "vtk_plots";
+        std::filesystem::create_directories(vtk_dir);
+
+        std::string geo_file;
+        const char *filename;
+
+        Vector<long, 3> points{npt_plot, npt_plot, npt_plot};
+
+        std::string response_file;
+        //***********************************ground density plot
+        auto density_file = vtk_dir + "/" + "density.vts";
+        filename = density_file.c_str();
+        plotvtk_begin<3>(world, filename, box_lo, box_hi, points, true);
+        plotvtk_data<double, 3>(ground_density, "ground", world, filename, box_lo, box_hi, points, true, false);
+        //***********************************ground density plot
+        int state_number = 0;
+        std::for_each(response_density.begin(), response_density.end(), [&](const auto &rho_i) {
+          auto field_name = "response_" + std::to_string(state_number);
+          plotvtk_data<double, 3>(rho_i, field_name.c_str(), world, filename, box_lo, box_hi, points, true, false);
+          state_number++;
+        });
+        plotvtk_end<3>(world, filename, true);
+    }
     void do_vtk_plots(World &world, int npt_plot, double L, int lowest_orbital, int highest_orbital,
                       const Molecule &molecule, std::vector<real_function_3d> densities, const std::string &name) {
         // Stuff needed to plot

diff --git a/src/apps/molresponse/Plot_VTK.h b/src/apps/molresponse/Plot_VTK.h
@@ -46,6 +46,9 @@ namespace madness {
                                        const real_function_3d &ground_density,
                                        const vector_real_function_3d &response_density);
 
+    void do_response_density_vtk_plots_new(World &world, int npt_plot, double L, const Molecule &molecule,
+                                           const real_function_3d &ground_density,
+                                           const vector_real_function_3d &response_density);
     void do_vtk_plots(World &world, int npt_plot, double L, int lowest_orbital, int highest_orbital,
                       const Molecule &molecule, std::vector<real_function_3d> densities, const std::string &name);
 

diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp
@@ -1348,8 +1348,8 @@ void ResponseBase::solve(World &world) {
         auto r_matrix = to_response_matrix(Chi);
         auto response_densities = make_density(world, Chi);
         do_response_orbital_vtk_plots(world, r_params.plot_pts(), r_params.L(), molecule, ground_orbitals, r_matrix);
-        do_response_density_vtk_plots(world, r_params.plot_pts(), r_params.L(), molecule, ground_density,
-                                      response_densities);
+        do_response_density_vtk_plots_new(world, r_params.plot_pts(), r_params.L(), molecule, ground_density,
+                                          response_densities);
     }
 #endif
 #endif