Plot_VTK.h

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/* My function to save a vtk file that visit can use
 *
 *   Input params:
 *
 *       npt_plot  -  number of points in each direction for plot
 *       L         -  box size
 *       plotlo    -  lowest orbital number to plot
 *       plothi    -  highest orbital number to plot
 *       molecule  -  molecule object, for creating the .xyz file
 *       densities -  vector of densities to be ploted
 *       name      -  name you would like for orbital plots
 */
 
#ifndef SRC_APPS_molresponse_PLOT_VTK_H_
#define SRC_APPS_molresponse_PLOT_VTK_H_
 
#include <madness/mra/mra.h>
 
#include <cstdint>
#include <string>
#include <vector>
 
#include "../chem/molecule.h"
#include "x_space.h"
 
#if defined(__has_include)
#if __has_include(<filesystem>)
#define MADCHEM_HAS_STD_FILESYSTEM
// <filesystem> is not reliably usable on Linux with gcc < 9
#if defined(__GNUC__)
#if __GNUC__ >= 7 && __GNUC__ < 9
#undef MADCHEM_HAS_STD_FILESYSTEM
#endif
#endif
 
#if defined(MADCHEM_HAS_STD_FILESYSTEM)
 
#include <filesystem>
namespace madness {
 
void write_molecules_to_file(const Molecule& molecule, const std::string& geo_file, const double& scale = 1.0);
void do_response_orbital_vtk_plots(World& world, int npt_plot, double L, const Molecule& molecule,
                                   const vector_real_function_3d& ground_orbs, const response_matrix& responseMatrix);
void do_response_density_vtk_plots(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_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, const std::string& name);
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);
 
void do_vtk_plots(World& world, int npt_plot, double L, Molecule molecule, real_function_3d& rho_0,
                  std::vector<real_function_3d>& rho_omega, std::vector<real_function_3d>& ground_orbitals,
                  X_space& Chi);
 
}  // namespace madness
#endif
#endif
#endif
#endif  // SRC_APPS_molresponse_PLOT_VTK_H_