From a22d89d08df9940fac2e0a8ec8de1965b4083eed Mon Sep 17 00:00:00 2001 From: ahurta92 Date: Mon, 22 Apr 2024 15:28:17 -0400 Subject: [PATCH] rename to mad-dft --- src/apps/molresponse/CMakeLists.txt | 2 +- .../CMakeLists.txt | 2 +- .../coordinator.hpp | 25 +++- src/apps/molresponse/maddft/mad-dft.cpp | 130 ++++++++++++++++++ .../resources/inputs/freq_input.json | 0 .../resources/inputs/input.json | 0 .../resources/inputs/quad_input.json | 0 .../resources/molecules/Ar.mol | 0 .../resources/molecules/BF.mol | 0 .../resources/molecules/BH2Cl.mol | 0 .../resources/molecules/BH2F.mol | 0 .../resources/molecules/BH3.mol | 0 .../resources/molecules/BHF2.mol | 0 .../resources/molecules/Be.mol | 0 .../resources/molecules/BeH2.mol | 0 .../resources/molecules/C2H2.mol | 0 .../resources/molecules/C2H4.mol | 0 .../resources/molecules/C6H6.mol | 0 .../resources/molecules/CH2BH.mol | 0 .../resources/molecules/CH2NH.mol | 0 .../resources/molecules/CH3BH2.mol | 0 .../resources/molecules/CH3Cl.mol | 0 .../resources/molecules/CH3F.mol | 0 .../resources/molecules/CH3NH2.mol | 0 .../resources/molecules/CH3OH.mol | 0 .../resources/molecules/CH3SH.mol | 0 .../resources/molecules/CH4.mol | 0 .../resources/molecules/CO.mol | 0 .../resources/molecules/CO2.mol | 0 .../resources/molecules/CS.mol | 0 .../resources/molecules/CSO.mol | 0 .../resources/molecules/Cl2.mol | 0 .../resources/molecules/ClCN.mol | 0 .../resources/molecules/ClF.mol | 0 .../resources/molecules/F2.mol | 0 .../resources/molecules/FCN.mol | 0 .../resources/molecules/FNO.mol | 0 .../resources/molecules/H2.mol | 0 .../resources/molecules/H2O.mol | 0 .../resources/molecules/HBO.mol | 0 .../resources/molecules/HBS.mol | 0 .../resources/molecules/HCCCl.mol | 0 .../resources/molecules/HCCF.mol | 0 .../resources/molecules/HCHO.mol | 0 .../resources/molecules/HCHS.mol | 0 .../resources/molecules/HCN.mol | 0 .../resources/molecules/HCONH2.mol | 0 .../resources/molecules/HCOOH.mol | 0 .../resources/molecules/HCP.mol | 0 .../resources/molecules/HCl.mol | 0 .../resources/molecules/HF.mol | 0 .../resources/molecules/HNC.mol | 0 .../resources/molecules/HNO.mol | 0 .../resources/molecules/HNS.mol | 0 .../resources/molecules/HOCl.mol | 0 .../resources/molecules/HOF.mol | 0 .../resources/molecules/HOOH.mol | 0 .../resources/molecules/He.mol | 0 .../resources/molecules/Li2.mol | 0 .../resources/molecules/LiBH4.mol | 0 .../resources/molecules/LiCN.mol | 0 .../resources/molecules/LiCl.mol | 0 .../resources/molecules/LiH.mol | 0 .../resources/molecules/LiH_s.mol | 0 .../resources/molecules/Mg.mol | 0 .../resources/molecules/Mg2.mol | 0 .../resources/molecules/N2.mol | 0 .../resources/molecules/N2H2.mol | 0 .../resources/molecules/N2H4.mol | 0 .../resources/molecules/NH2Cl.mol | 0 .../resources/molecules/NH2F.mol | 0 .../resources/molecules/NH2OH.mol | 0 .../resources/molecules/NH3.mol | 0 .../resources/molecules/NH3O.mol | 0 .../resources/molecules/NOCl.mol | 0 .../resources/molecules/Na2.mol | 0 .../resources/molecules/NaCN.mol | 0 .../resources/molecules/NaCl.mol | 0 .../resources/molecules/NaH.mol | 0 .../resources/molecules/NaLi.mol | 0 .../resources/molecules/Ne.mol | 0 .../resources/molecules/O3.mol | 0 .../resources/molecules/OCl2.mol | 0 .../resources/molecules/OF2.mol | 0 .../resources/molecules/P2.mol | 0 .../resources/molecules/P2H4.mol | 0 .../resources/molecules/PH3.mol | 0 .../resources/molecules/PH3O.mol | 0 .../resources/molecules/S2H2.mol | 0 .../resources/molecules/SCl2.mol | 0 .../resources/molecules/SF2.mol | 0 .../resources/molecules/SH2.mol | 0 .../resources/molecules/SO2.mol | 0 .../resources/molecules/SiH3Cl.mol | 0 .../resources/molecules/SiH3F.mol | 0 .../resources/molecules/SiH4.mol | 0 .../resources/molecules/SiO.mol | 0 .../resources/molecules/dalton-dipole.json | 0 .../resources/molecules/dalton-excited.json | 0 .../resources/molecules/frequency.json | 0 .../response_data_base.hpp | 0 .../test_coordinator.cpp | 0 .../write_test_input.h | 0 .../response_coordinator2/mad-freq2.cpp | 117 ---------------- 104 files changed, 156 insertions(+), 120 deletions(-) rename src/apps/molresponse/{response_coordinator2 => maddft}/CMakeLists.txt (97%) rename src/apps/molresponse/{response_coordinator2 => maddft}/coordinator.hpp (97%) create mode 100644 src/apps/molresponse/maddft/mad-dft.cpp rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/inputs/freq_input.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/inputs/input.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/inputs/quad_input.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Ar.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BF.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BH2Cl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BH2F.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BH3.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BHF2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Be.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/BeH2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/C2H2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/C2H4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/C6H6.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH2BH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH2NH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3BH2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3Cl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3F.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3NH2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3OH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH3SH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CH4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CO2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CS.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/CSO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Cl2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/ClCN.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/ClF.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/F2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/FCN.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/FNO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/H2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/H2O.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HBO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HBS.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCCCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCCF.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCHO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCHS.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCN.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCONH2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCOOH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCP.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HF.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HNC.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HNO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HNS.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HOCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HOF.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/HOOH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/He.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Li2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/LiBH4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/LiCN.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/LiCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/LiH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/LiH_s.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Mg.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Mg2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/N2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/N2H2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/N2H4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NH2Cl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NH2F.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NH2OH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NH3.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NH3O.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NOCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Na2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NaCN.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NaCl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NaH.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/NaLi.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/Ne.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/O3.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/OCl2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/OF2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/P2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/P2H4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/PH3.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/PH3O.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/S2H2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SCl2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SF2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SH2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SO2.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SiH3Cl.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SiH3F.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SiH4.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/SiO.mol (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/dalton-dipole.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/dalton-excited.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/resources/molecules/frequency.json (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/response_data_base.hpp (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/test_coordinator.cpp (100%) rename src/apps/molresponse/{response_coordinator2 => maddft}/write_test_input.h (100%) delete mode 100644 src/apps/molresponse/response_coordinator2/mad-freq2.cpp diff --git a/src/apps/molresponse/CMakeLists.txt b/src/apps/molresponse/CMakeLists.txt index 88701ac0a28..ee284b902d4 100644 --- a/src/apps/molresponse/CMakeLists.txt +++ b/src/apps/molresponse/CMakeLists.txt @@ -3,7 +3,7 @@ if(CMAKE_CXX_STANDARD GREATER_EQUAL 17) # C++ standard is 17 or higher add_subdirectory(response_coordinator) - add_subdirectory(response_coordinator2) + add_subdirectory(maddft) # Add your code or configurations here else() # C++ standard is below 17 diff --git a/src/apps/molresponse/response_coordinator2/CMakeLists.txt b/src/apps/molresponse/maddft/CMakeLists.txt similarity index 97% rename from src/apps/molresponse/response_coordinator2/CMakeLists.txt rename to src/apps/molresponse/maddft/CMakeLists.txt index 4c950a219e8..464fc4120fd 100644 --- a/src/apps/molresponse/response_coordinator2/CMakeLists.txt +++ b/src/apps/molresponse/maddft/CMakeLists.txt @@ -2,7 +2,7 @@ set(MY_EXECUTABLES - mad-freq2 + mad-dft ) diff --git a/src/apps/molresponse/response_coordinator2/coordinator.hpp b/src/apps/molresponse/maddft/coordinator.hpp similarity index 97% rename from src/apps/molresponse/response_coordinator2/coordinator.hpp rename to src/apps/molresponse/maddft/coordinator.hpp index 7599197ef18..3e483ef589f 100644 --- a/src/apps/molresponse/response_coordinator2/coordinator.hpp +++ b/src/apps/molresponse/maddft/coordinator.hpp @@ -116,12 +116,35 @@ class ParameterManager { public: ParameterManager() = default; - void print_params() const { + void print_file_paths() const { ::print("------------Parameter Manager---------------"); ::print("Input File Path: ", input_file_path); ::print("Input File Json Path: ", input_file_json_path); ::print("Input File Base: ", input_file_base); ::print("-------------------------------------------"); + + + + } + + static void help() { + print_header2("help page for MADNESS DFT and Response Properties Code "); + print("This code is designed to run DFT and Response Property calculations"); + print("Within the input one defines both the ground and response calculations in the input file by specifiying the dft and response blocks"); + print("By defining the quadratic block one can compute quadratic response properties such as the hyperpolarizability"); + + } + void print_params() const { + ::print("------------Parameter Manager---------------"); + ::print("Molecule: "); + molecule.print(); + ::print("Moldft Parameters: "); + moldft_params.print(); + ::print("Molresponse Parameters: "); + molresponse_params.print(); + ::print("-------------------------------------------"); + + } explicit ParameterManager(World &world, commandlineparser par):parser(std::move(par)) { molecule = Molecule(world, this->parser); diff --git a/src/apps/molresponse/maddft/mad-dft.cpp b/src/apps/molresponse/maddft/mad-dft.cpp new file mode 100644 index 00000000000..fa2ad364eef --- /dev/null +++ b/src/apps/molresponse/maddft/mad-dft.cpp @@ -0,0 +1,130 @@ +// +// Created by adrianhurtado on 1/1/22. +#include "FrequencyResponse.hpp" +#include "coordinator.hpp" +#include + +#if defined(HAVE_SYS_TYPES_H) && defined(HAVE_SYS_STAT_H) && defined(HAVE_UNISTD_H) + +#include +#include + +static inline int file_exists(const char *input_name) { + struct stat buffer{}; + size_t rc = stat(input_name, &buffer); + return (rc == 0); +} + +#endif + +using path = std::filesystem::path; + +using namespace madness; + + +auto main(int argc, char *argv[]) -> int { + + madness::initialize(argc, argv); + std::cout.precision(6); + + { + World world(SafeMPI::COMM_WORLD); + ParameterManager params; + if (world.rank() == 0) { + print_header1("MOLDFT -- molecular DFT and Hartree-Fock code with TDHF and TDDFT"); + } + startup(world, argc, argv, true); + if (world.rank() == 0) print(info::print_revision_information()); + commandlineparser parser(argc, argv); + + if (parser.key_exists("help")) { + SCF::help(); + + } else if (parser.key_exists("print_parameters")) { + params.print_params(); + } else { + + + try { + // I need to write a help and a print parameters function which will be called by the commandlineparser + print_meminfo(world.rank(), "startup"); + + ParameterManager params; + if (argc == 1) { + print("No input file found"); + path input_json("resources/inputs/freq_input.json"); + path mol_input("resources/molecules/H2O.mol"); + params = ParameterManager(world, input_json, mol_input); + } else if (argc == 2) { + print("Input file found"); + path input_file(argv[1]); + commandlineparser parser(argc, argv); + params = ParameterManager(world, parser); + } else if (argc == 3) { + print("Input and mol file found"); + path input_file(argv[1]); + path mol_input(argv[2]); + params = ParameterManager(world, input_file, mol_input); + } else { + error("Too many arguments"); + } + + //print params + params.print_params(); + + auto response_manager = ResponseCalcManager(world, params); + + if (world.rank() == 0) { + print("Running MOLDFT"); + print("Calc Info Path: ", response_manager.calc_info_json_path); + print("Moldft Path: ", response_manager.moldft_path); + } + + if (std::filesystem::exists(response_manager.calc_info_json_path) && + 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); + world.gop.fence(); + } + + // if quadratic response is requested + // + if (params.get_molresponse_params().quadratic()) { + if (world.rank() == 0) { + print("Compute Quadratic Response Properties "); + } + response_manager.run_quadratic_response(world); + } + + } catch (const SafeMPI::Exception &e) { + print(e.what()); + error("caught an MPI exception"); + } catch (const madness::MadnessException &e) { + print(e); + error("caught a MADNESS exception"); + } catch (const madness::TensorException &e) { + print(e.what()); + error("caught a Tensor exception"); + } catch (const nlohmann::detail::exception &e) { + print(e.what()); + error("Caught JSON exception"); + } catch (const std::filesystem::filesystem_error &ex) { + std::cerr << ex.what() << "\n"; + } catch (const std::exception &e) { + print(e.what()); + error("caught an STL exception"); + } catch (...) { error("caught unhandled exception"); } + // Nearly all memory will be freed at this point + print_stats(world); + if (world.rank() == 0) { print("Finished All Frequencies"); } + } + } + finalize(); + return 0; +} diff --git a/src/apps/molresponse/response_coordinator2/resources/inputs/freq_input.json b/src/apps/molresponse/maddft/resources/inputs/freq_input.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/inputs/freq_input.json rename to src/apps/molresponse/maddft/resources/inputs/freq_input.json diff --git a/src/apps/molresponse/response_coordinator2/resources/inputs/input.json b/src/apps/molresponse/maddft/resources/inputs/input.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/inputs/input.json rename to src/apps/molresponse/maddft/resources/inputs/input.json diff --git a/src/apps/molresponse/response_coordinator2/resources/inputs/quad_input.json b/src/apps/molresponse/maddft/resources/inputs/quad_input.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/inputs/quad_input.json rename to src/apps/molresponse/maddft/resources/inputs/quad_input.json diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Ar.mol b/src/apps/molresponse/maddft/resources/molecules/Ar.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Ar.mol rename to src/apps/molresponse/maddft/resources/molecules/Ar.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BF.mol b/src/apps/molresponse/maddft/resources/molecules/BF.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BF.mol rename to src/apps/molresponse/maddft/resources/molecules/BF.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BH2Cl.mol b/src/apps/molresponse/maddft/resources/molecules/BH2Cl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BH2Cl.mol rename to src/apps/molresponse/maddft/resources/molecules/BH2Cl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BH2F.mol b/src/apps/molresponse/maddft/resources/molecules/BH2F.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BH2F.mol rename to src/apps/molresponse/maddft/resources/molecules/BH2F.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BH3.mol b/src/apps/molresponse/maddft/resources/molecules/BH3.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BH3.mol rename to src/apps/molresponse/maddft/resources/molecules/BH3.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BHF2.mol b/src/apps/molresponse/maddft/resources/molecules/BHF2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BHF2.mol rename to src/apps/molresponse/maddft/resources/molecules/BHF2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Be.mol b/src/apps/molresponse/maddft/resources/molecules/Be.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Be.mol rename to src/apps/molresponse/maddft/resources/molecules/Be.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/BeH2.mol b/src/apps/molresponse/maddft/resources/molecules/BeH2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/BeH2.mol rename to src/apps/molresponse/maddft/resources/molecules/BeH2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/C2H2.mol b/src/apps/molresponse/maddft/resources/molecules/C2H2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/C2H2.mol rename to src/apps/molresponse/maddft/resources/molecules/C2H2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/C2H4.mol b/src/apps/molresponse/maddft/resources/molecules/C2H4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/C2H4.mol rename to src/apps/molresponse/maddft/resources/molecules/C2H4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/C6H6.mol b/src/apps/molresponse/maddft/resources/molecules/C6H6.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/C6H6.mol rename to src/apps/molresponse/maddft/resources/molecules/C6H6.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH2BH.mol b/src/apps/molresponse/maddft/resources/molecules/CH2BH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH2BH.mol rename to src/apps/molresponse/maddft/resources/molecules/CH2BH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH2NH.mol b/src/apps/molresponse/maddft/resources/molecules/CH2NH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH2NH.mol rename to src/apps/molresponse/maddft/resources/molecules/CH2NH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3BH2.mol b/src/apps/molresponse/maddft/resources/molecules/CH3BH2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3BH2.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3BH2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3Cl.mol b/src/apps/molresponse/maddft/resources/molecules/CH3Cl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3Cl.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3Cl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3F.mol b/src/apps/molresponse/maddft/resources/molecules/CH3F.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3F.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3F.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3NH2.mol b/src/apps/molresponse/maddft/resources/molecules/CH3NH2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3NH2.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3NH2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3OH.mol b/src/apps/molresponse/maddft/resources/molecules/CH3OH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3OH.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3OH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH3SH.mol b/src/apps/molresponse/maddft/resources/molecules/CH3SH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH3SH.mol rename to src/apps/molresponse/maddft/resources/molecules/CH3SH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CH4.mol b/src/apps/molresponse/maddft/resources/molecules/CH4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CH4.mol rename to src/apps/molresponse/maddft/resources/molecules/CH4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CO.mol b/src/apps/molresponse/maddft/resources/molecules/CO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CO.mol rename to src/apps/molresponse/maddft/resources/molecules/CO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CO2.mol b/src/apps/molresponse/maddft/resources/molecules/CO2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CO2.mol rename to src/apps/molresponse/maddft/resources/molecules/CO2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CS.mol b/src/apps/molresponse/maddft/resources/molecules/CS.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CS.mol rename to src/apps/molresponse/maddft/resources/molecules/CS.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/CSO.mol b/src/apps/molresponse/maddft/resources/molecules/CSO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/CSO.mol rename to src/apps/molresponse/maddft/resources/molecules/CSO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Cl2.mol b/src/apps/molresponse/maddft/resources/molecules/Cl2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Cl2.mol rename to src/apps/molresponse/maddft/resources/molecules/Cl2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/ClCN.mol b/src/apps/molresponse/maddft/resources/molecules/ClCN.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/ClCN.mol rename to src/apps/molresponse/maddft/resources/molecules/ClCN.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/ClF.mol b/src/apps/molresponse/maddft/resources/molecules/ClF.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/ClF.mol rename to src/apps/molresponse/maddft/resources/molecules/ClF.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/F2.mol b/src/apps/molresponse/maddft/resources/molecules/F2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/F2.mol rename to src/apps/molresponse/maddft/resources/molecules/F2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/FCN.mol b/src/apps/molresponse/maddft/resources/molecules/FCN.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/FCN.mol rename to src/apps/molresponse/maddft/resources/molecules/FCN.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/FNO.mol b/src/apps/molresponse/maddft/resources/molecules/FNO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/FNO.mol rename to src/apps/molresponse/maddft/resources/molecules/FNO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/H2.mol b/src/apps/molresponse/maddft/resources/molecules/H2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/H2.mol rename to src/apps/molresponse/maddft/resources/molecules/H2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/H2O.mol b/src/apps/molresponse/maddft/resources/molecules/H2O.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/H2O.mol rename to src/apps/molresponse/maddft/resources/molecules/H2O.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HBO.mol b/src/apps/molresponse/maddft/resources/molecules/HBO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HBO.mol rename to src/apps/molresponse/maddft/resources/molecules/HBO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HBS.mol b/src/apps/molresponse/maddft/resources/molecules/HBS.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HBS.mol rename to src/apps/molresponse/maddft/resources/molecules/HBS.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCCCl.mol b/src/apps/molresponse/maddft/resources/molecules/HCCCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCCCl.mol rename to src/apps/molresponse/maddft/resources/molecules/HCCCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCCF.mol b/src/apps/molresponse/maddft/resources/molecules/HCCF.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCCF.mol rename to src/apps/molresponse/maddft/resources/molecules/HCCF.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCHO.mol b/src/apps/molresponse/maddft/resources/molecules/HCHO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCHO.mol rename to src/apps/molresponse/maddft/resources/molecules/HCHO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCHS.mol b/src/apps/molresponse/maddft/resources/molecules/HCHS.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCHS.mol rename to src/apps/molresponse/maddft/resources/molecules/HCHS.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCN.mol b/src/apps/molresponse/maddft/resources/molecules/HCN.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCN.mol rename to src/apps/molresponse/maddft/resources/molecules/HCN.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCONH2.mol b/src/apps/molresponse/maddft/resources/molecules/HCONH2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCONH2.mol rename to src/apps/molresponse/maddft/resources/molecules/HCONH2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCOOH.mol b/src/apps/molresponse/maddft/resources/molecules/HCOOH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCOOH.mol rename to src/apps/molresponse/maddft/resources/molecules/HCOOH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCP.mol b/src/apps/molresponse/maddft/resources/molecules/HCP.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCP.mol rename to src/apps/molresponse/maddft/resources/molecules/HCP.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HCl.mol b/src/apps/molresponse/maddft/resources/molecules/HCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HCl.mol rename to src/apps/molresponse/maddft/resources/molecules/HCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HF.mol b/src/apps/molresponse/maddft/resources/molecules/HF.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HF.mol rename to src/apps/molresponse/maddft/resources/molecules/HF.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HNC.mol b/src/apps/molresponse/maddft/resources/molecules/HNC.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HNC.mol rename to src/apps/molresponse/maddft/resources/molecules/HNC.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HNO.mol b/src/apps/molresponse/maddft/resources/molecules/HNO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HNO.mol rename to src/apps/molresponse/maddft/resources/molecules/HNO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HNS.mol b/src/apps/molresponse/maddft/resources/molecules/HNS.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HNS.mol rename to src/apps/molresponse/maddft/resources/molecules/HNS.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HOCl.mol b/src/apps/molresponse/maddft/resources/molecules/HOCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HOCl.mol rename to src/apps/molresponse/maddft/resources/molecules/HOCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HOF.mol b/src/apps/molresponse/maddft/resources/molecules/HOF.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HOF.mol rename to src/apps/molresponse/maddft/resources/molecules/HOF.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/HOOH.mol b/src/apps/molresponse/maddft/resources/molecules/HOOH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/HOOH.mol rename to src/apps/molresponse/maddft/resources/molecules/HOOH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/He.mol b/src/apps/molresponse/maddft/resources/molecules/He.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/He.mol rename to src/apps/molresponse/maddft/resources/molecules/He.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Li2.mol b/src/apps/molresponse/maddft/resources/molecules/Li2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Li2.mol rename to src/apps/molresponse/maddft/resources/molecules/Li2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/LiBH4.mol b/src/apps/molresponse/maddft/resources/molecules/LiBH4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/LiBH4.mol rename to src/apps/molresponse/maddft/resources/molecules/LiBH4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/LiCN.mol b/src/apps/molresponse/maddft/resources/molecules/LiCN.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/LiCN.mol rename to src/apps/molresponse/maddft/resources/molecules/LiCN.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/LiCl.mol b/src/apps/molresponse/maddft/resources/molecules/LiCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/LiCl.mol rename to src/apps/molresponse/maddft/resources/molecules/LiCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/LiH.mol b/src/apps/molresponse/maddft/resources/molecules/LiH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/LiH.mol rename to src/apps/molresponse/maddft/resources/molecules/LiH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/LiH_s.mol b/src/apps/molresponse/maddft/resources/molecules/LiH_s.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/LiH_s.mol rename to src/apps/molresponse/maddft/resources/molecules/LiH_s.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Mg.mol b/src/apps/molresponse/maddft/resources/molecules/Mg.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Mg.mol rename to src/apps/molresponse/maddft/resources/molecules/Mg.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Mg2.mol b/src/apps/molresponse/maddft/resources/molecules/Mg2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Mg2.mol rename to src/apps/molresponse/maddft/resources/molecules/Mg2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/N2.mol b/src/apps/molresponse/maddft/resources/molecules/N2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/N2.mol rename to src/apps/molresponse/maddft/resources/molecules/N2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/N2H2.mol b/src/apps/molresponse/maddft/resources/molecules/N2H2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/N2H2.mol rename to src/apps/molresponse/maddft/resources/molecules/N2H2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/N2H4.mol b/src/apps/molresponse/maddft/resources/molecules/N2H4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/N2H4.mol rename to src/apps/molresponse/maddft/resources/molecules/N2H4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NH2Cl.mol b/src/apps/molresponse/maddft/resources/molecules/NH2Cl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NH2Cl.mol rename to src/apps/molresponse/maddft/resources/molecules/NH2Cl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NH2F.mol b/src/apps/molresponse/maddft/resources/molecules/NH2F.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NH2F.mol rename to src/apps/molresponse/maddft/resources/molecules/NH2F.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NH2OH.mol b/src/apps/molresponse/maddft/resources/molecules/NH2OH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NH2OH.mol rename to src/apps/molresponse/maddft/resources/molecules/NH2OH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NH3.mol b/src/apps/molresponse/maddft/resources/molecules/NH3.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NH3.mol rename to src/apps/molresponse/maddft/resources/molecules/NH3.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NH3O.mol b/src/apps/molresponse/maddft/resources/molecules/NH3O.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NH3O.mol rename to src/apps/molresponse/maddft/resources/molecules/NH3O.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NOCl.mol b/src/apps/molresponse/maddft/resources/molecules/NOCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NOCl.mol rename to src/apps/molresponse/maddft/resources/molecules/NOCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Na2.mol b/src/apps/molresponse/maddft/resources/molecules/Na2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Na2.mol rename to src/apps/molresponse/maddft/resources/molecules/Na2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NaCN.mol b/src/apps/molresponse/maddft/resources/molecules/NaCN.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NaCN.mol rename to src/apps/molresponse/maddft/resources/molecules/NaCN.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NaCl.mol b/src/apps/molresponse/maddft/resources/molecules/NaCl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NaCl.mol rename to src/apps/molresponse/maddft/resources/molecules/NaCl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NaH.mol b/src/apps/molresponse/maddft/resources/molecules/NaH.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NaH.mol rename to src/apps/molresponse/maddft/resources/molecules/NaH.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/NaLi.mol b/src/apps/molresponse/maddft/resources/molecules/NaLi.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/NaLi.mol rename to src/apps/molresponse/maddft/resources/molecules/NaLi.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/Ne.mol b/src/apps/molresponse/maddft/resources/molecules/Ne.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/Ne.mol rename to src/apps/molresponse/maddft/resources/molecules/Ne.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/O3.mol b/src/apps/molresponse/maddft/resources/molecules/O3.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/O3.mol rename to src/apps/molresponse/maddft/resources/molecules/O3.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/OCl2.mol b/src/apps/molresponse/maddft/resources/molecules/OCl2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/OCl2.mol rename to src/apps/molresponse/maddft/resources/molecules/OCl2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/OF2.mol b/src/apps/molresponse/maddft/resources/molecules/OF2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/OF2.mol rename to src/apps/molresponse/maddft/resources/molecules/OF2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/P2.mol b/src/apps/molresponse/maddft/resources/molecules/P2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/P2.mol rename to src/apps/molresponse/maddft/resources/molecules/P2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/P2H4.mol b/src/apps/molresponse/maddft/resources/molecules/P2H4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/P2H4.mol rename to src/apps/molresponse/maddft/resources/molecules/P2H4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/PH3.mol b/src/apps/molresponse/maddft/resources/molecules/PH3.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/PH3.mol rename to src/apps/molresponse/maddft/resources/molecules/PH3.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/PH3O.mol b/src/apps/molresponse/maddft/resources/molecules/PH3O.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/PH3O.mol rename to src/apps/molresponse/maddft/resources/molecules/PH3O.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/S2H2.mol b/src/apps/molresponse/maddft/resources/molecules/S2H2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/S2H2.mol rename to src/apps/molresponse/maddft/resources/molecules/S2H2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SCl2.mol b/src/apps/molresponse/maddft/resources/molecules/SCl2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SCl2.mol rename to src/apps/molresponse/maddft/resources/molecules/SCl2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SF2.mol b/src/apps/molresponse/maddft/resources/molecules/SF2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SF2.mol rename to src/apps/molresponse/maddft/resources/molecules/SF2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SH2.mol b/src/apps/molresponse/maddft/resources/molecules/SH2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SH2.mol rename to src/apps/molresponse/maddft/resources/molecules/SH2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SO2.mol b/src/apps/molresponse/maddft/resources/molecules/SO2.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SO2.mol rename to src/apps/molresponse/maddft/resources/molecules/SO2.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SiH3Cl.mol b/src/apps/molresponse/maddft/resources/molecules/SiH3Cl.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SiH3Cl.mol rename to src/apps/molresponse/maddft/resources/molecules/SiH3Cl.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SiH3F.mol b/src/apps/molresponse/maddft/resources/molecules/SiH3F.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SiH3F.mol rename to src/apps/molresponse/maddft/resources/molecules/SiH3F.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SiH4.mol b/src/apps/molresponse/maddft/resources/molecules/SiH4.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SiH4.mol rename to src/apps/molresponse/maddft/resources/molecules/SiH4.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/SiO.mol b/src/apps/molresponse/maddft/resources/molecules/SiO.mol similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/SiO.mol rename to src/apps/molresponse/maddft/resources/molecules/SiO.mol diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/dalton-dipole.json b/src/apps/molresponse/maddft/resources/molecules/dalton-dipole.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/dalton-dipole.json rename to src/apps/molresponse/maddft/resources/molecules/dalton-dipole.json diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/dalton-excited.json b/src/apps/molresponse/maddft/resources/molecules/dalton-excited.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/dalton-excited.json rename to src/apps/molresponse/maddft/resources/molecules/dalton-excited.json diff --git a/src/apps/molresponse/response_coordinator2/resources/molecules/frequency.json b/src/apps/molresponse/maddft/resources/molecules/frequency.json similarity index 100% rename from src/apps/molresponse/response_coordinator2/resources/molecules/frequency.json rename to src/apps/molresponse/maddft/resources/molecules/frequency.json diff --git a/src/apps/molresponse/response_coordinator2/response_data_base.hpp b/src/apps/molresponse/maddft/response_data_base.hpp similarity index 100% rename from src/apps/molresponse/response_coordinator2/response_data_base.hpp rename to src/apps/molresponse/maddft/response_data_base.hpp diff --git a/src/apps/molresponse/response_coordinator2/test_coordinator.cpp b/src/apps/molresponse/maddft/test_coordinator.cpp similarity index 100% rename from src/apps/molresponse/response_coordinator2/test_coordinator.cpp rename to src/apps/molresponse/maddft/test_coordinator.cpp diff --git a/src/apps/molresponse/response_coordinator2/write_test_input.h b/src/apps/molresponse/maddft/write_test_input.h similarity index 100% rename from src/apps/molresponse/response_coordinator2/write_test_input.h rename to src/apps/molresponse/maddft/write_test_input.h diff --git a/src/apps/molresponse/response_coordinator2/mad-freq2.cpp b/src/apps/molresponse/response_coordinator2/mad-freq2.cpp deleted file mode 100644 index 5b27b7ac3db..00000000000 --- a/src/apps/molresponse/response_coordinator2/mad-freq2.cpp +++ /dev/null @@ -1,117 +0,0 @@ -// -// Created by adrianhurtado on 1/1/22. -#include "FrequencyResponse.hpp" -#include "coordinator.hpp" -#include - -#if defined(HAVE_SYS_TYPES_H) && defined(HAVE_SYS_STAT_H) && defined(HAVE_UNISTD_H) - -#include -#include - -static inline int file_exists(const char *input_name) { - struct stat buffer {}; - size_t rc = stat(input_name, &buffer); - return (rc == 0); -} - -#endif - -using path = std::filesystem::path; - -using namespace madness; - - - -auto main(int argc, char *argv[]) -> int { - - madness::initialize(argc, argv); - std::cout.precision(6); - - { - World world(SafeMPI::COMM_WORLD); - startup(world, argc, argv, true); - if (world.rank() == 0) print(info::print_revision_information()); - - try { - // I need to write a help and a print parameters function which will be called by the commandlineparser - print_meminfo(world.rank(), "startup"); - - ParameterManager params; - if(argc == 1) { - print("No input file found"); - path input_json("resources/inputs/freq_input.json"); - path mol_input("resources/molecules/H2O.mol"); - params=ParameterManager(world, input_json, mol_input); - }else if(argc == 2) { - print("Input file found"); - path input_file(argv[1]); - commandlineparser parser(argc, argv); - params=ParameterManager(world, parser); - }else if(argc == 3) { - print("Input and mol file found"); - path input_file(argv[1]); - path mol_input(argv[2]); - params=ParameterManager(world, input_file, mol_input); - }else { - error("Too many arguments"); - } - - //print params - params.print_params(); - - auto response_manager = ResponseCalcManager(world, params); - - if(world.rank() == 0) { - print("Running MOLDFT"); - print("Calc Info Path: ", response_manager.calc_info_json_path); - print("Moldft Path: ", response_manager.moldft_path); - } - - if (std::filesystem::exists(response_manager.calc_info_json_path) && - 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); - world.gop.fence(); - } - - // if quadratic response is requested - // - if (params.get_molresponse_params().quadratic()) { - if (world.rank() == 0) { - print("Compute Quadratic Response Properties "); - } - response_manager.run_quadratic_response(world); - } - - } catch (const SafeMPI::Exception &e) { - print(e.what()); - error("caught an MPI exception"); - } catch (const madness::MadnessException &e) { - print(e); - error("caught a MADNESS exception"); - } catch (const madness::TensorException &e) { - print(e.what()); - error("caught a Tensor exception"); - } catch (const nlohmann::detail::exception &e) { - print(e.what()); - error("Caught JSON exception"); - } catch (const std::filesystem::filesystem_error &ex) { - std::cerr << ex.what() << "\n"; - } catch (const std::exception &e) { - print(e.what()); - error("caught an STL exception"); - } catch (...) { error("caught unhandled exception"); } - // Nearly all memory will be freed at this point - print_stats(world); - if (world.rank() == 0) { print("Finished All Frequencies"); } - } - finalize(); - return 0; -}