formatting

src/apps/molresponse/response_parameters.h

@@ -20,16 +20,15 @@
 
 namespace madness
 {
+
  struct ResponseParameters : public QCCalculationParametersBase
  {
  ResponseParameters(const ResponseParameters &other) = default;
-
  ResponseParameters(World &world, const commandlineparser &parser) : ResponseParameters()
  {
  read_input_and_commandline_options(world, parser, "response");
  // convenience option -- needs to be moved to the MolecularOptimizer class
  }
-
  ResponseParameters()
  {
  initialize<std::string>("archive", "../moldft.restartdata", "file to read ground parameters from");
@@ -104,86 +103,57 @@ namespace madness
  using QCCalculationParametersBase::read_input_and_commandline_options;
 
  [[nodiscard]] std::string perturbation() const { return get<std::string>("perturbation"); }
-
  [[nodiscard]] std::string localize() const { return get<std::string>("localize"); }
-
  [[nodiscard]] std::string archive() const { return get<std::string>("archive"); }
-
  [[nodiscard]] std::string calc_type() const { return get<std::string>("calc_type"); }
-
  [[nodiscard]] std::string nwchem_dir() const { return get<std::string>("nwchem_dir"); }
-
  [[nodiscard]] bool nwchem() const { return get<bool>("nwchem"); }
  [[nodiscard]] size_t num_states() const { return get<size_t>("states"); }
-
  [[nodiscard]] size_t num_orbitals() const { return get<size_t>("num_orbitals"); }
-
  [[nodiscard]] int print_level() const { return get<int>("print_level"); }
  [[nodiscard]] bool tda() const { return get<bool>("tda"); }
  [[nodiscard]] bool plot() const { return get<bool>("plot"); }
  [[nodiscard]] double plot_l() const { return get<double>("plot_l"); }
  [[nodiscard]] size_t plot_pts() const { return get<size_t>("plot_pts"); }
-
  [[nodiscard]] bool plot_all_orbitals() const { return get<bool>("plot_all_orbitals"); }
-
  [[nodiscard]] size_t maxiter() const { return get<size_t>("maxiter"); }
  [[nodiscard]] double dconv() const { return get<double>("dconv"); }
  [[nodiscard]] bool guess_xyz() const { return get<bool>("guess_xyz"); }
  [[nodiscard]] double lo() const { return get<double>("lo"); }
-
  [[nodiscard]] std::vector<double> protocol() const { return get<std::vector<double>>("protocol"); }
-
  [[nodiscard]] size_t larger_subspace() const { return get<size_t>("larger_subspace"); }
-
  [[nodiscard]] int k() const { return get<int>("k"); }
  [[nodiscard]] bool random() const { return get<bool>("random"); }
-
  [[nodiscard]] bool store_potential() const { return get<bool>("store_potential"); }
-
  [[nodiscard]] vector<double> freq_range() const { return get<vector<double>>("freq_range"); }
-
  [[nodiscard]] bool quadratic() const { return get<bool>("quadratic"); }
  [[nodiscard]] bool plot_initial() const { return get<bool>("plot_initial"); }
  [[nodiscard]] bool restart() const { return get<bool>("restart"); }
-
  [[nodiscard]] std::string restart_file() const { return get<std::string>("restart_file"); }
-
  [[nodiscard]] bool kain() const { return get<bool>("kain"); }
  [[nodiscard]] size_t maxsub() const { return get<size_t>("maxsub"); }
  [[nodiscard]] std::string deriv() const { return get<std::string>("deriv"); }
-
  [[nodiscard]] std::string dft_deriv() const { return get<std::string>("dft_deriv"); }
-
  [[nodiscard]] std::string xc() const { return get<std::string>("xc"); }
-
  [[nodiscard]] std::string hfexalg() const { return get<std::string>("hfexalg"); }
-
  [[nodiscard]] bool save() const { return get<bool>("save"); }
-
  [[nodiscard]] std::string save_file() const { return get<std::string>("save_file"); }
-
  [[nodiscard]] size_t guess_max_iter() const { return get<size_t>("guess_max_iter"); }
-
  [[nodiscard]] bool property() const { return get<bool>("property"); }
  [[nodiscard]] int loadbalparts() const { return get<int>("loadbalparts"); }
-
  [[nodiscard]] bool excited_state() const { return get<bool>("excited_state"); }
-
  [[nodiscard]] bool first_order() const { return get<bool>("first_order"); }
  [[nodiscard]] bool second_order() const { return get<bool>("second_order"); }
  [[nodiscard]] bool third_order() const { return get<bool>("third_order"); }
  [[nodiscard]] bool dipole() const { return get<bool>("dipole"); }
  [[nodiscard]] bool nuclear() const { return get<bool>("nuclear"); }
-
  [[nodiscard]] std::string d2_types() const { return get<std::string>("d2_types"); }
-
  [[nodiscard]] double omega() const { return get<double>("omega"); }
  [[nodiscard]] double L() const { return get<double>("l"); }
-
  [[nodiscard]] bool spinrestricted() const { return get<bool>("spinrestricted"); }
-
  void set_ground_state_calculation_data(const GroundStateCalculation &g_params)
  {
+
  set_derived_value<size_t>("num_orbitals", g_params.n_orbitals());
  set_derived_value<bool>("spinrestricted", g_params.is_spinrestricted());
  set_derived_value<double>("l", g_params.get_L());
@@ -214,26 +184,6 @@ namespace madness
  set_derived_value<std::string>("perturbation", "dipole");
  print("dipole calculation\n");
  set_derived_value<size_t>("states", 3);
-
-
- // if we are doing a quadratic response calculation then the freq range is considered as input frequencies and we compute
- // the linear response at all possible sums of the input frequencies
- if (quadratic())
- {
- auto freqs = freq_range();
- auto freqs_copy = freqs;
-
- auto num_freqs = freqs.size();
-
- for (int i = 0; i < num_freqs; i++)
- {
- for (int j = i; j < num_freqs; j++)
- {
- freqs_copy.push_back(freqs[i] + freqs[j]);
- }
- }
- set_derived_value<std::vector<double>>("freq_range", freqs_copy);
- }
  }
  else if (nuclear())
  {