add flags to run quadratic response

ahurta92 · Jul 1, 2024 · b72cfde · b72cfde
1 parent 1f567b0
commit b72cfde
Showing 1 changed file with 5 additions and 2 deletions.
diff --git a/src/apps/molresponse/response_parameters.h b/src/apps/molresponse/response_parameters.h
@@ -77,7 +77,10 @@ namespace madness {
  initialize<std::string>("calc_type", "full", "full,static,tda");
  initialize<bool>("excited_state", false, "Flag to turn on excited state calc");
  initialize<bool>("first_order", false, "Flag to turn on first order response calc");
+ initialize<bool>("second_order", false, "Flag to turn on first order response calc");
  initialize<bool>("dipole", false, "Sets RHS to dipole operator 3 x num_orbitals");
+ initialize<bool>("quadratic", false, "Compute quadratic response");
+ initialize<std::vector<double>>("freq_range", {0.0}, "Frequency range for quadratic response");
  initialize<bool>("nuclear", false, "Sets RHS to nuclear derivative 3 x num_atoms x num_orbitals");
  initialize<double>("omega", 0.0, "Incident energy for dynamic response");
  initialize<double>("l", 20, "user coordinates box size");
@@ -112,8 +115,8 @@ namespace madness {
  int k() const { return get<int>("k"); }
  bool random() const { return get<bool>("random"); }
  bool store_potential() const { return get<bool>("store_potential"); }
-
-
+ vector<double> freq_range() const { return get<vector<double>>("freq_range"); }
+ bool quadratic() const { return get<bool>("quadratic"); }
  bool plot_initial() const { return get<bool>("plot_initial"); }
  bool restart() const { return get<bool>("restart"); }
  std::string restart_file() const { return get<std::string>("restart_file"); }