quadratic response

ahurta92 · Jul 1, 2024 · 787300f · 787300f
1 parent 1fb0ef9
commit 787300f
Showing 1 changed file with 39 additions and 23 deletions.
diff --git a/src/apps/molresponse/response_coordinator2/coordinator.hpp b/src/apps/molresponse/response_coordinator2/coordinator.hpp
@@ -290,11 +290,9 @@ class ParameterManager {
  write_response_input(all_input_json, os);
  }
 
- auto get_moldft_params() const -> const CalculationParameters & { return moldft_params; }
-
- auto get_molresponse_params() const -> const ResponseParameters & { return molresponse_params; }
-
- auto get_molecule() const -> const Molecule & { return molecule; }
+ [[nodiscard]] auto get_moldft_params() const -> const CalculationParameters & { return moldft_params; }
+ [[nodiscard]] auto get_molresponse_params() const -> const ResponseParameters & { return molresponse_params; }
+ [[nodiscard]] auto get_molecule() const -> const Molecule & { return molecule; }
 
  void write_moldft_json(std::ostream &os) {
  os << std::setw(4) << all_input_json["dft"];
@@ -330,16 +328,16 @@ class ResponseCalcManager {
 
 
 
- auto get_root() const -> const path & { return root; }
- auto get_moldft_path() const -> const path & { return moldft_path; }
- auto get_moldft_json_path() const -> const path & { return moldft_json_path; }
- auto get_moldft_restart() const -> const path & { return moldft_restart; }
- auto get_calc_info_json_path() const -> const path & { return calc_info_json_path; }
- auto get_calc_info_json() const -> const json & { return calc_info_json; }
- auto get_op() const -> const std::string & { return op; }
- auto get_xc() const -> const std::string & { return xc; }
- auto get_freq() const -> const std::vector<double> & { return freq; }
- auto get_molecule() const -> const Molecule & { return molecule; }
+ [[nodiscard]] auto get_root() const -> const path & { return root; }
+ [[nodiscard]] auto get_moldft_path() const -> const path & { return moldft_path; }
+ [[nodiscard]] auto get_moldft_json_path() const -> const path & { return moldft_json_path; }
+ [[nodiscard]] auto get_moldft_restart() const -> const path & { return moldft_restart; }
+ [[nodiscard]] auto get_calc_info_json_path() const -> const path & { return calc_info_json_path; }
+ [[nodiscard]] auto get_calc_info_json() const -> const json & { return calc_info_json; }
+ [[nodiscard]] auto get_op() const -> const std::string & { return op; }
+ [[nodiscard]] auto get_xc() const -> const std::string & { return xc; }
+ [[nodiscard]] auto get_freq() const -> const std::vector<double> & { return freq; }
+ [[nodiscard]] auto get_molecule() const -> const Molecule & { return molecule; }
 
 
  explicit ResponseCalcManager(World &world, ParameterManager pm) : parameter_manager(std::move(pm)) {
@@ -518,7 +516,7 @@ class ResponseCalcManager {
  * @param xc
  * @return
  */
- auto generate_response_frequency_run_path(const double &frequency)
+ [[nodiscard]] auto generate_response_frequency_run_path(const double &frequency) const 
  -> std::filesystem::path {
  std::string s_frequency = std::to_string(frequency);
  auto sp = s_frequency.find('.');
@@ -703,7 +701,7 @@ class ResponseCalcManager {
  }
  }
 
- void runQuadraticResponse(World &world) {
+ void run_quadratic_response(World &world) {
  std::filesystem::current_path(moldft_path);
 
  bool run_first_order = false;
@@ -744,10 +742,32 @@ class ResponseCalcManager {
  } else {
  rhs_generator = nuclear_generator;
  }
- ResponseParameters quad_parameters{};
  if (world.rank() == 0) { ::print("Set up rhs generator"); }
 
- //setHyperpolarizabilityParameters(world, quad_parameters, schema.op, schema.xc, schema.freq, std::string());
+ auto set_hyperpolarizability_parameters = [&] (){
+ ResponseParameters quad_parameters{};
+
+ auto moldft_params = parameter_manager.get_moldft_params();
+ auto molresponse_params = parameter_manager.get_molresponse_params();
+
+ quad_parameters.set_user_defined_value("quadratic", true);
+ quad_parameters.set_user_defined_value("freq_range", molresponse_params.freq_range());
+ quad_parameters.set_user_defined_value("xc", moldft_params.xc());
+
+ if (op == "dipole") {
+ quad_parameters.set_user_defined_value("dipole", true);
+ quad_parameters.set_derived_value<size_t>("states", 3);
+ }
+
+ auto final_protocol = *molresponse_params.protocol().end();
+ quad_parameters.set_user_defined_value<vector<double>>("protocol", {final_protocol});
+
+ return quad_parameters;
+
+ };
+
+ auto quad_parameters = set_hyperpolarizability_parameters();
+
  if (world.rank() == 0) { molresponse::write_response_input(quad_parameters, "quad.in"); }
 
  //auto calc_params = initialize_calc_params(world, std::string("quad.in"));
@@ -775,7 +795,6 @@ class ResponseCalcManager {
  for (const auto &omega_b: freq) {
  for (const auto &omega_c: freq) {
 
-
  auto generate_omega_restart_path = [&](double frequency) {
  auto linear_response_calc_path = generate_response_frequency_run_path(frequency);
  auto restart_file_and_path = generate_frequency_save_path(linear_response_calc_path);
@@ -826,9 +845,6 @@ class ResponseCalcManager {
  }
 
  nlohmann::ordered_json beta_entry;
- //beta_entry["omega_a"] = omega_a;
- //beta_entry["omega_b"] = omega_b;
- //beta_entry["omega_c"] = omega_c;
 
 
  std::array<double, 18> beta_vector{};