Fix the path names

ahurta92 · Jul 1, 2024 · 741324c · 741324c
1 parent b817acb
commit 741324c
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Showing 2 changed files with 8 additions and 6 deletions.
diff --git a/src/apps/molresponse/response_coordinator2/coordinator.hpp b/src/apps/molresponse/response_coordinator2/coordinator.hpp
@@ -370,8 +370,8 @@ class ResponseCalcManager {
  }
  world.gop.fence();
 
- moldft_restart = addPath(moldft_path, "/mad.restartdata.00000");
- calc_info_json_path = addPath(moldft_path, "/mad.calc_info.json");
+ moldft_restart = addPath(moldft_path, "/moldft.restartdata.00000");
+ calc_info_json_path = addPath(moldft_path, "/moldft.calc_info.json");
  if (std::filesystem::exists(moldft_restart) && std::filesystem::exists(calc_info_json_path)) {
  // if both exist, read the calc_info json
  std::ifstream ifs(calc_info_json_path);
@@ -759,7 +759,7 @@ class ResponseCalcManager {
  quad_parameters.set_derived_value<size_t>("states", 3);
  }
 
- auto final_protocol = *molresponse_params.protocol().end();
+ auto final_protocol = molresponse_params.protocol().back();
  quad_parameters.set_user_defined_value<vector<double>>("protocol", {final_protocol});
 
  return quad_parameters;
@@ -768,7 +768,6 @@ class ResponseCalcManager {
 
  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"));
  commandlineparser parser;
@@ -784,6 +783,8 @@ class ResponseCalcManager {
 
  nlohmann::ordered_json beta_json = create_beta_json();
 
+ if (world.rank() == 0) { molresponse::write_response_input(quad_parameters, "quad.in"); }
+
  QuadraticResponse quad_calculation{
  world,
  {ground_calculation, molecule, quad_parameters},

diff --git a/src/apps/molresponse/response_coordinator2/mad-freq2.cpp b/src/apps/molresponse/response_coordinator2/mad-freq2.cpp
@@ -72,6 +72,9 @@ auto main(int argc, char *argv[]) -> int {
  std::filesystem::exists(response_manager.moldft_path)) {
  response_manager.run_molresponse(world);
  } else {
+ if(world.rank() == 0) {
+ print("Running MOLDFT since no previous calculation was found");
+ }
  response_manager.run_moldft(world,true);
  world.gop.fence();
  response_manager.run_molresponse(world);
@@ -87,8 +90,6 @@ auto main(int argc, char *argv[]) -> int {
  response_manager.run_quadratic_response(world);
  }
 
-
-
  } catch (const SafeMPI::Exception &e) {
  print(e.what());
  error("caught an MPI exception");