working on molresponse

src/apps/molresponse/response_coordinator2/coordinator.hpp

@@ -13,6 +13,7 @@
 #include "madness/chem/SCF.h"
 #include "madness/world/worldmem.h"
 #include "response_data_base.hpp"
+#include "response_parameters.h"
 #include "sstream"
 #include "string"
 #include "write_test_input.h"
@@ -530,7 +531,7 @@ class ResponseCalcManager {
  * @param moldft_path
  */
  auto set_frequency_path_and_restart(World &world, const double &frequency,
- std::filesystem::path &restart_path, bool restart)
+ std::filesystem::path &restart_path, bool restart,ResponseParameters &parameters)
  -> std::filesystem::path {
 
  if (world.rank() == 0) { ::print("restart path", restart_path); }
@@ -552,8 +553,6 @@ class ResponseCalcManager {
  if (world.rank() == 0) { ::print("save path", save_path); }
  if (world.rank() == 0) { ::print("save string", save_string); }
 
- ResponseParameters parameters(parameter_manager.get_molresponse_params());
-
 
  if (world.rank() == 0) {
  parameters.set_user_defined_value("save", true);
@@ -594,17 +593,16 @@ class ResponseCalcManager {
  * @param restart_path
  * @return
  */
- auto RunResponse(World &world, const std::string &filename, double frequency, const std::string &property,
- const std::string &xc,
- const std::filesystem::path &moldft_path, std::filesystem::path restart_path,
- const std::string &precision)
+ auto RunResponse(World &world, const std::string &filename, double frequency, std::filesystem::path restart_path)
  -> std::pair<std::filesystem::path, bool> {
  // Set the response parameters
- ResponseParameters r_params{};
- //set_frequency_response_parameters(world, r_params, property, xc, frequency, precision);
+ ResponseParameters r_params=parameter_manager.get_molresponse_params();
+ r_params.set_user_defined_value("omega", frequency);
  auto save_path = set_frequency_path_and_restart(world, frequency,
  restart_path,
- true);
+ true,r_params);
+
+
  if (world.rank() == 0) { molresponse::write_response_input(r_params, filename); }
  // if rbase exists and converged I just return save path and true
  if (std::filesystem::exists("response_base.json")) {
@@ -617,7 +615,7 @@ class ResponseCalcManager {
  }
  auto calc_params = initialize_calc_params(world, std::string(filename));
  RHS_Generator rhs_generator;
- if (property == "dipole") {
+ if (op == "dipole") {
  rhs_generator = dipole_generator;
  } else {
  rhs_generator = nuclear_generator;
@@ -658,7 +656,7 @@ class ResponseCalcManager {
  * @param xc
  * @param property
  */
- void runFrequencyTests(World &world) {
+ void run_molresponse(World &world) {
  std::filesystem::current_path(moldft_path);
  // add a restart path
  auto restart_path = addPath(moldft_path,
@@ -677,7 +675,7 @@ class ResponseCalcManager {
  } else {
  throw Response_Convergence_Error{};
  }
- //success = RunResponse(world, "response.in", freq, schema.op, schema.xc, schema.moldft_path, restart_path,
+ success = RunResponse(world, "response.in", freq,  restart_path);
  // high_prec);
  if (world.rank() == 0) { ::print("Frequency ", freq, " completed"); }
  }
@@ -696,7 +694,7 @@ class ResponseCalcManager {
  std::filesystem::current_path(moldft_path);
  ResponseParameters r_params{};
  auto save_path = set_frequency_path_and_restart(world, freq,
- restart_path, true);
+ restart_path, true, r_params);
 
 
  if (std::filesystem::exists("response_base.json")) {
@@ -848,7 +846,7 @@ class ResponseCalcManager {
  if (true) {
  // if the first order response calculations haven't been run then run them
  if (world.rank() == 0) { ::print("Running first order response calculations"); }
- runFrequencyTests(world);
+ run_molresponse(world);
  } else {
  if (world.rank() == 0) {
  ::print("First order response calculations haven't been run and can't be run");

src/apps/molresponse/response_coordinator2/test_coordinator.cpp

@@ -145,4 +145,27 @@ TEST_CASE("Run MOLDFT") {
  // Now we need to write a function
 }
 
+TEST_CASE("Run MOLDFT + MOLRESPONSE") {
+ // Set up the run directories
+ using namespace madness;
+
+ World &world = World::get_default();
+ std::cout.precision(6);
+
+
+ path input_json("resources/inputs/freq_input.json");
+ path mol_input("resources/molecules/He.mol");
+
+
+ ParameterManager params(world, input_json, mol_input);
+ auto response_manager = ResponseCalcManager(world, params);
+
+ response_manager.run_moldft(world,true);
+
+ response_manager.run_molresponse(world);
+
+ // The json is converted into a temporary getKW file which is then read by the parser.
+ // Now we need to write a function
+}
+