Fix the output of xyz

src/apps/molresponse/testing/runners.hpp

@@ -824,6 +824,10 @@ void runFrequencyTests(World &world, const frequencySchema &schema, const std::s
 // a vector of values.
 
 nlohmann::ordered_json create_beta_json() {
+ // i need A B C to hold char values and A-freq, B-freq, C-freq to hold double values
+
+
+
  nlohmann::ordered_json beta_json = {{"A-freq", json::array()}, {"B-freq", json::array()}, {"C-freq", json::array()},
  {"A", json::array()}, {"B", json ::array()}, {"C", json::array()},
  {"Beta", json::array()}};
@@ -857,9 +861,9 @@ void append_to_beta_json(const std::array<double, 3> &freq, const std::array<dou
  beta_json["A-freq"].push_back(freq_column_A[i]);
  beta_json["B-freq"].push_back(freq_column_B[i]);
  beta_json["C-freq"].push_back(freq_column_C[i]);
- beta_json["A"].push_back(direction_A[i]);
- beta_json["B"].push_back(direction_B[i]);
- beta_json["C"].push_back(direction_C[i]);
+ beta_json["A"].push_back(std::string(1,direction_A[i]));
+ beta_json["B"].push_back(std::string(1,direction_B[i]));
+ beta_json["C"].push_back(std::string(1,direction_C[i]));
  beta_json["Beta"].push_back(beta[i]);
  }
 }
@@ -962,6 +966,8 @@ void runQuadraticResponse(World &world, const frequencySchema &schema, const std
  {ground_calculation, molecule, quad_parameters},
  rhs_generator,
  };
+ //if beta.json exists remove it
+ if (std::filesystem::exists("beta.json")) { std::filesystem::remove("beta.json"); }
 
  for (const auto &omega_b: schema.freq) {
  for (const auto &omega_c: schema.freq) {
@@ -1014,9 +1020,18 @@ void runQuadraticResponse(World &world, const frequencySchema &schema, const std
  //beta_entry["omega_c"] = omega_c;
 
 
- std::array<double, 18> beta_vector{18, 0.0};
+ std::array<double, 18> beta_vector;
  std::copy(beta_abc.ptr(), beta_abc.ptr() + 3 * 6, beta_vector.begin());
  append_to_beta_json({omega_a, omega_b, omega_c}, beta_vector, beta_json);
+
+ std::ofstream outfile("beta.json");
+ if (outfile.is_open()) {
+ outfile << beta_json.dump(4);
+ outfile.close();
+ } else {
+ std::cerr << "Failed to open file for writing: "
+ << "beta.json" << std::endl;
+ }
  }