Results.h

Go to the documentation of this file.

//
// Created by Florian Bischoff on 08.07.25.
//
 
#ifndef RESULTS_H
#define RESULTS_H
 
#include <madness/constants.h>
#include <madness/world/madness_exception.h>
#include <madness/chem/molecule.h>
#include <nlohmann/json.hpp>
#include <madness/tensor/tensor_json.hpp>
#include <optional>
#include <string>
#include <unordered_map>
 
//* base and derived classes for holding results of a calculation
namespace madness {
 
class ResultsBase {
 
public:
  ResultsBase() = default;
 
  virtual ~ResultsBase() = default;
  /// serialize the results to a JSON object
  [[nodiscard]] virtual nlohmann::json to_json() const = 0;
  virtual void from_json(const nlohmann::json &j) = 0;
  [[nodiscard]] virtual std::string key() const = 0;
};
 
//--tiny helpers
template <class T, class F>
inline void set_if_exists(nlohmann::json &j, const std::string &key,
                          const std::optional<T> &opt, F &&to_json_fn) {
  if (opt)
    j[key] = to_json_fn(*opt);
}
template <class T, class F>
inline void get_if_exists(const nlohmann::json &j, const std::string &key,
                          std::optional<T> &opt, F &&from_json_fn) {
  if (j.contains(key))
    opt = from_json_fn(j[key]);
}
 
template <class T> inline nlohmann::json tensor_out(const Tensor<T> &t) {
  return tensor_to_json(t);
}
template <class T> inline Tensor<T> tensor_in(const nlohmann::json &j) {
  return tensor_from_json<T>(j);
}
 
/// holds metadata of the calculation
 
/// create right before the calculation starts, stop() must be called after the
/// calculation is finished
class MetaDataResults : public ResultsBase {
public:
  explicit MetaDataResults(World &world) {
    time_begin = wall_time();
    mpi_size = world.size();
  }
 
  double time_begin = 0.0;
  double time_end = 0.0;
  std::string finished_at;
  std::string git_hash;
  int mpi_size = -1;
  std::string host;
  int nthreads = -1;
 
  [[nodiscard]] std::string key() const override { return "metadata"; }
 
  void stop() {
    time_end = wall_time();
    finished_at = time_tag();
  }
 
  [[nodiscard]] nlohmann::json to_json() const override {
    nlohmann::json j;
    // compute timing on-the-fly unless they have been set
    if (time_end == 0.0) {
      j["elapsed_time"] = wall_time() - time_begin;
      j["finished_at"] = time_tag();
    } else {
      j["elapsed_time"] = time_end - time_begin;
      j["finished_at"] = finished_at;
    }
    j["git_hash"] = git_hash;
    j["host"] = std::string(HOST_SYSTEM);
    j["nthreads"] = ThreadPool::size();
    j["mpi_size"] = mpi_size;
    return j;
  }
 
private:
  /// borrowed from Adrian's MolDFTLib
  std::string time_tag() const {
    auto print_time = std::chrono::system_clock::now();
    auto in_time_t = std::chrono::system_clock::to_time_t(print_time);
    std::stringstream ss;
    ss << std::put_time(std::localtime(&in_time_t), "%Y-%m-%d %X");
    return ss.str();
  }
};
 
/// holds convergence results of the calculation
class ConvergenceResults : public ResultsBase {
public:
  double converged_for_thresh = 1.e10;
  double converged_for_dconv = 1.e10;
  ConvergenceResults() = default;
 
  /// construct from JSON
  explicit ConvergenceResults(const nlohmann::json &j) {
    converged_for_thresh = j.value("converged_for_thresh", 1.e10);
    converged_for_dconv = j.value("converged_for_dconv", 1.e10);
  }
 
  /// assignment operator from JSON
  ConvergenceResults &operator=(const nlohmann::json &j) {
    converged_for_thresh = j.value("converged_for_thresh", 1.e10);
    converged_for_dconv = j.value("converged_for_dconv", 1.e10);
    return *this;
  }
 
  [[nodiscard]] std::string key() const override { return "convergence"; }
 
  ConvergenceResults &set_converged_thresh(double thresh) {
    converged_for_thresh = thresh;
    return *this;
  }
 
  ConvergenceResults &set_converged_dconv(double dconv) {
    converged_for_dconv = dconv;
    return *this;
  }
 
  [[nodiscard]] nlohmann::json to_json() const override {
    nlohmann::json j;
    j["converged_for_thresh"] = converged_for_thresh;
    j["converged_for_dconv"] = converged_for_dconv;
    return j;
  }
  void from_json(const nlohmann::json &j) override {
    converged_for_thresh = j.value("converged_for_thresh", 1.e10);
    converged_for_dconv = j.value("converged_for_dconv", 1.e10);
  }
};
 
class OptimizationResults : public ResultsBase {
public:
  int nsteps = 0;
  double final_energy = 0.0;
  double max_gradient = 0.0;
  double rms_gradient = 0.0;
  double max_step = 0.0;
  double rms_step = 0.0;
  madness::Molecule final_geometry;
 
  OptimizationResults() = default;
 
  /// construct from JSON
  OptimizationResults(const nlohmann::json &j) {
    nsteps = j.value("nsteps", 0);
    final_energy = j.value("final_energy", 0.0);
    max_gradient = j.value("max_gradient", 0.0);
    max_step = j.value("max_step", 0.0);
    if (j.contains("final_geometry"))
      final_geometry.from_json(j.at("final_geometry"));
  }
 
  std::string key() const override { return "optimization"; }
 
  [[nodiscard]] nlohmann::json to_json() const override {
    nlohmann::json j;
    j["nsteps"] = nsteps;
    j["final_energy"] = final_energy;
    j["max_gradient"] = max_gradient;
    j["max_step"] = max_step;
    j["final_geometry"] = final_geometry.to_json();
    return j;
  } // from json OptimizationResults
 
  void from_json(const nlohmann::json &j) override {
    // robust reads (won’t throw if missing)
    nsteps = j.value("nsteps", 0);
    final_energy = j.value("final_energy", 0.0);
    max_gradient = j.value("max_gradient", 0.0);
    max_step = j.value("max_step", 0.0);
    if (j.contains("final_geometry"))
      final_geometry.from_json(j.at("final_geometry"));
  }
};
 
class VibrationalResults : public ResultsBase {
public:
  std::optional<Tensor<double>> hessian;
  std::optional<Tensor<double>>
      frequencies; // (vibrational frequencies in a.u.)
  std::optional<Tensor<double>> intensities; //(IR intensities in km/mol)
  std::optional<Tensor<double>> reducedmass; //(reduced
  std::optional<Tensor<double>> normalmodes; //(normal modes)
  std::optional<Tensor<double>> normalmodes_atomic; //(normal modes in atomic
                                                  // coordinates)
                                             //
  static constexpr double au2invm =
      constants::au2invcm; // conversion factor from Hartree to cm^-1
  VibrationalResults() = default;
  VibrationalResults(const nlohmann::json &/*j*/) {}
 
  [[nodiscard]] bool has_data() const {
    return hessian || frequencies || intensities || reducedmass || normalmodes || normalmodes_atomic;
  }
 
  [[nodiscard]] std::string key() const override { return "vibrations"; }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
 
    set_if_exists(j, "hessian", hessian, tensor_out<double>);
    set_if_exists(j, "frequencies", frequencies, tensor_out<double>);
    set_if_exists(j, "intensities", intensities, tensor_out<double>);
    set_if_exists(j, "reducedmass", reducedmass, tensor_out<double>);
    set_if_exists(j, "normalmodes", normalmodes, tensor_out<double>);
 
    j["au2invcm"] = constants::au2invcm;
 
    set_if_exists(j, "normalmodes_atomic", normalmodes_atomic, tensor_out<double>);
 
    return j;
  }
 
  void from_json(const nlohmann::json &j) override {
    get_if_exists(j, "hessian", hessian, tensor_in<double>);
    get_if_exists(j, "frequencies", frequencies, tensor_in<double>);
    get_if_exists(j, "intensities", intensities, tensor_in<double>);
    get_if_exists(j, "reducedmass", reducedmass, tensor_in<double>);
    get_if_exists(j, "normalmodes", normalmodes, tensor_in<double>);
    get_if_exists(j, "normalmodes_atomic", normalmodes_atomic, tensor_in<double>);
  }
};
 
// A Raman calculation results in Raman Intensities for each normal mode
// computed at a given polarization frequency
//
class RamanResults : public ResultsBase {
public:
  std::string key() const override { return "raman"; }
  RamanResults() = default;
 
  std::vector<double> polarization_frequencies; // Polarization frequencies
  std::vector<double> vibrational_frequencies;  // Vibrational frequencies cm^-1
  Tensor<double> normal_modes;                  // Deriv. of alpha
  std::vector<Tensor<double>> polarizability_derivatives;
  std::vector<Tensor<double>> polarizability_derivatives_normal_modes;
 
  struct RamanModeRow {
    int mode;        // 1..M
    double freq_cm1; // vibrational frequency (cm^-1)
    // Provide either all five values, or just alpha2/beta2 and let the
    // printer compute the rest.
    double alpha2; // Alpha**2  (a'²)
    double beta2;  // Beta(a)**2 (γ'²-like invariant in your convention)
    std::optional<double> pol_int;   // Pol.Int.   (45*α'² + 4*β'²), optional
    std::optional<double> depol_int; // Depol.Int. (3*β'²), optional
    std::optional<double>
        dep_ratio; // Dep. Ratio (3β'²) / (45α'² + 4β'²), optional
  };
 
  void to_json(const RamanModeRow &row, nlohmann::json &j) const {
    j["mode"] = row.mode;
    j["freq_cm1"] = row.freq_cm1;
    j["alpha2"] = row.alpha2;
    j["beta2"] = row.beta2;
    if (row.pol_int)
      j["pol_int"] = *(row.pol_int);
    if (row.depol_int)
      j["depol_int"] = *(row.depol_int);
    if (row.dep_ratio)
      j["dep_ratio"] = *(row.dep_ratio);
  }
  void from_json(const nlohmann::json &j, RamanModeRow &row) const {
    row.mode = j.at("mode").get<int>();
    row.freq_cm1 = j.at("freq_cm1").get<double>();
    row.alpha2 = j.at("alpha2").get<double>();
    row.beta2 = j.at("beta2").get<double>();
    if (j.contains("pol_int"))
      row.pol_int = j.at("pol_int").get<double>();
    if (j.contains("depol_int"))
      row.depol_int = j.at("depol_int").get<double>();
    if (j.contains("dep_ratio"))
      row.dep_ratio = j.at("dep_ratio").get<double>();
  }
  // Raman spectra result at frequency
  // beta2
  std::map<double, std::vector<RamanModeRow>> raman_spectra;
 
  // map frequency to each modes pol_int, depol_int, depol_ratio, and 'alpha2',
  // 'beta2',mode_frequency
 
  void from_json(const nlohmann::json &j) override {
    if (j.contains("polarization_frequencies"))
      polarization_frequencies =
          j.at("polarization_frequencies").get<std::vector<double>>();
    if (j.contains("vibrational_frequencies"))
      vibrational_frequencies =
          j.at("vibrational_frequencies").get<std::vector<double>>();
    if (j.contains("polarizability_derivatives")) {
      polarizability_derivatives.clear();
      for (const auto &pd : j["polarizability_derivatives"])
        polarizability_derivatives.push_back(tensor_in<double>(pd));
    }
    if (j.contains("polarizability_derivatives_normal_modes")) {
      polarizability_derivatives_normal_modes.clear();
      for (const auto &pd : j["polarizability_derivatives_normal_modes"])
        polarizability_derivatives_normal_modes.push_back(
            tensor_in<double>(pd));
    }
    if (j.contains("raman_spectra")) {
      raman_spectra.clear();
      for (const auto &item : j["raman_spectra"].items()) {
        double freq = std::stod(item.key());
        std::vector<RamanModeRow> spectrum;
        for (const auto &mode_json : item.value()) {
          RamanModeRow row;
          from_json(mode_json, row);
          spectrum.push_back(row);
        }
        raman_spectra[freq] = spectrum;
      }
    }
  }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    j["polarization_frequencies"] = polarization_frequencies;
    j["vibrational_frequencies"] = vibrational_frequencies;
    j["polarizability_derivatives"] = nlohmann::json::array();
    for (const auto &pd : polarizability_derivatives)
      j["polarizability_derivatives"].push_back(tensor_out<double>(pd));
    j["polarizability_derivatives_normal_modes"] = nlohmann::json::array();
    for (const auto &pd : polarizability_derivatives_normal_modes)
      j["polarizability_derivatives_normal_modes"].push_back(
          tensor_out<double>(pd));
    j["raman_spectra"] = nlohmann::json::object();
    for (const auto &item : raman_spectra) {
      nlohmann::json spectrum_json = nlohmann::json::array();
      for (const auto &mode_data : item.second) {
        nlohmann::json mode_json;
        to_json(mode_data, mode_json);
        spectrum_json.push_back(mode_json);
      }
      j["raman_spectra"][std::to_string(item.first)] = spectrum_json;
    }
    // j["intensities_raman"] = intensities_raman;
    // j["intensities_depolarization"] = intensities_depolarization;
    // j["depolarization_ratios"] = depolarization_ratios;
    return j;
  }
};
 
class PropertyResults : public ResultsBase {
public:
  double energy = 0.0;
 
  std::optional<Tensor<double>> dipole;
  std::optional<Tensor<double>> gradient;
  std::optional<VibrationalResults> vibrations;
  std::optional<RamanResults> raman;
 
  PropertyResults() = default;
 
  /// construct from JSON
  PropertyResults(const nlohmann::json &j) {
    energy = j.value("energy", 0.0);
    if (j.count("dipole") == 1)
      dipole = tensor_from_json<double>(j["dipole"]);
    if (j.count("gradient") == 1)
      gradient = tensor_from_json<double>(j["gradient"]);
  }
 
  std::string key() const override { return "properties"; }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    j["energy"] = energy;
    set_if_exists(j, "dipole", dipole, tensor_out<double>);
    set_if_exists(j, "gradient", gradient, tensor_out<double>);
    if (vibrations && vibrations->has_data())
      j["vibrations"] = vibrations->to_json();
    return j;
  } // from json PropertyResults
 
  void from_json(const nlohmann::json &j) override {
    // robust reads (won’t throw if missing)
    if (j.contains("energy"))
      energy = j.value("energy", 0.0);
    get_if_exists(j, "dipole", dipole, tensor_in<double>);
    get_if_exists(j, "gradient", gradient, tensor_in<double>);
 
    // nested section
    if (j.contains("vibrations")) {
      VibrationalResults vib;
      vib.from_json(j.at("vibrations"));
      if (vib.has_data())
        vibrations = std::move(vib);
    }
  }
};
 
// If you keep PropertyResults from earlier, give it:
inline bool has_data(const PropertyResults &p) {
  return p.energy != 0.0 || p.dipole || p.gradient ||
         (p.vibrations && p.vibrations->has_data());
}
 
class SCFResults : public ResultsBase {
public:
  // Required alpha (for RHF/ ROHF/ UHF UKS we alsways expect alpha)
  Tensor<double> aeps;
  Tensor<double> afock;
  Molecule scf_molecule;
  // optional beta (only for UHF/ UKS)
  std::optional<Tensor<double>> beps;
  std::optional<Tensor<double>> bfock;
  bool is_opt = false;
 
  std::string model = "scf";     // model used for the SCF calculation
  double scf_total_energy = 0.0; // total energy of the SCF calculation
  // empirical dispersion (DFT-D3) contribution already contained in
  // scf_total_energy; 0.0 when no correction was applied
  double scf_dispersion_correction_energy = 0.0;
  bool uses_dftd3 = false;
  bool uses_pcm = false;
  bool uses_libxc = false;
  //
  PropertyResults properties;
  SCFResults() = default;
 
  /// construct from JSON
  SCFResults(const nlohmann::json &j) { from_json(j); }
 
  std::string key() const override { return model; }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
 
    // Required alpha pieces
    j["scf_eigenvalues_a"] = tensor_out<double>(aeps);
    j["scf_fock_a"] = tensor_out<double>(afock);
 
    // Optional beta pieces
    set_if_exists(j, "scf_eigenvalues_b", beps, tensor_out<double>);
    set_if_exists(j, "scf_fock_b", bfock, tensor_out<double>);
 
    // Scalars / metadata
    j["model"] = model;
    j["scf_total_energy"] = scf_total_energy;
    j["scf_dispersion_correction_energy"] = scf_dispersion_correction_energy;
    j["citations"] = {{"dftd3", uses_dftd3},
                      {"pcm", uses_pcm},
                      {"libxc", uses_libxc}};
 
    // Optional nested block
    if (has_data(properties)) {
      j["properties"] = properties.to_json();
    }
 
    j["molecule"] = scf_molecule.to_json();
    j["is_opt"] = is_opt;
    return j;
  }
 
  void from_json(const nlohmann::json &j) override {
    // Alpha: treat as required but read defensively
    if (j.contains("scf_eigenvalues_a"))
      aeps = tensor_in<double>(j.at("scf_eigenvalues_a"));
    else
      aeps = {}; // or throw if truly required
 
    if (j.contains("scf_fock_a"))
      afock = tensor_in<double>(j.at("scf_fock_a"));
    else
      afock = {}; // or throw if truly required
 
    // Beta: optional
    get_if_exists(j, "scf_eigenvalues_b", beps, tensor_in<double>);
    get_if_exists(j, "scf_fock_b", bfock, tensor_in<double>);
 
    // Scalars / metadata
    if (j.contains("model"))
      model = j.value("model", std::string("scf"));
    if (j.contains("scf_total_energy"))
      scf_total_energy = j.value("scf_total_energy", 0.0);
    scf_dispersion_correction_energy =
        j.value("scf_dispersion_correction_energy", 0.0);
    if (j.contains("citations") && j["citations"].is_object()) {
      const auto &c = j["citations"];
      uses_dftd3 = c.value("dftd3", false);
      uses_pcm = c.value("pcm", false);
      uses_libxc = c.value("libxc", false);
    }
 
    // Nested properties: optional
    if (j.contains("properties")) {
      PropertyResults p;
      p.from_json(j.at("properties"));
      if (has_data(p))
        properties = std::move(p);
    } else {
      properties = PropertyResults();
    }
    if (j.contains("molecule"))
      scf_molecule.from_json(j.at("molecule"));
    else
      MADNESS_EXCEPTION("Missing molecule data", j);
    is_opt = j.value("is_opt", false);
  }
};
// Todo: Upgrade to new JSON style using optional everything below here --
//
// ---------------------------------------------------------------------------------
//
//
// ---------------------------------------------------------------------------------
class CISResults : public ResultsBase {
public:
  struct excitation_info {
    std::string irrep;                   // irreducible representation
    double omega;                        // excitation energy in Hartree
    double current_error;                // error in the excitation energy
    double oscillator_strength_length;   // oscillator strength
    double oscillator_strength_velocity; // oscillator strength
  };
  std::vector<excitation_info> excitations;
  long nfreeze = -1;
  std::string model = "unknown";
 
  std::string key() const override { return model; }
 
  CISResults() = default;
 
  /// construct from JSON
  CISResults(const nlohmann::json &j) {
    if (j.count("excitations") > 0) {
      for (const auto &ex : j["excitations"]) {
        excitation_info ei;
        ei.irrep = ex.value("irrep", "");
        ei.omega = ex.value("omega", 0.0);
        ei.current_error = ex.value("current_error", 0.0);
        ei.oscillator_strength_length =
            ex.value("oscillator_strength_length", 0.0);
        ei.oscillator_strength_velocity =
            ex.value("oscillator_strength_velocity", 0.0);
        excitations.push_back(ei);
      }
    }
    nfreeze = j.value("nfreeze", -1);
    model = j.value("model", "unknown");
  }
 
  /// constructor with nfreeze and model
  CISResults(long nfreeze, const std::string &model)
      : nfreeze(nfreeze), model(model) {}
 
  void from_json(const nlohmann::json &j) override {
    excitations.clear();
    if (j.count("excitations") > 0) {
      for (const auto &ex : j["excitations"]) {
        excitation_info ei;
        ei.irrep = ex.value("irrep", "");
        ei.omega = ex.value("omega", 0.0);
        ei.current_error = ex.value("current_error", 0.0);
        ei.oscillator_strength_length =
            ex.value("oscillator_strength_length", 0.0);
        ei.oscillator_strength_velocity =
            ex.value("oscillator_strength_velocity", 0.0);
        excitations.push_back(ei);
      }
    }
    nfreeze = j.value("nfreeze", -1);
    model = j.value("model", "unknown");
  }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    for (const auto &ex : excitations) {
      nlohmann::json ex_json;
      ex_json["irrep"] = ex.irrep;
      ex_json["omega"] = ex.omega;
      ex_json["current_error"] = ex.current_error;
      ex_json["oscillator_strength_length"] = ex.oscillator_strength_length;
      ex_json["oscillator_strength_velocity"] = ex.oscillator_strength_velocity;
      j["excitations"].push_back(ex_json);
    }
    j["nfreeze"] = nfreeze;
    j["model"] = model;
    return j;
  }
};
 
class CC2Results : public CISResults {
public:
  CC2Results() : CISResults() { model = "mp2"; }
 
  PropertyResults properties; // properties of the correlated calculation
  double correlation_energy =
      0.0;                   // correlation energy of the correlated calculation
  double total_energy = 0.0; // total energy of the correlated calculation
  /// construct from JSON
  CC2Results(const nlohmann::json &j) : CISResults(j) {
    properties = PropertyResults(j.value("properties", nlohmann::json{}));
    model = j.value("model", "mp2");
    correlation_energy = j.value("correlation_energy", 0.0);
    total_energy = j.value(model + "_total_energy", 0.0);
  }
 
  /// constructor with nfreeze and model
  CC2Results(long nfreeze, const std::string &model)
      : CISResults(nfreeze, model) {}
 
  void from_json(const nlohmann::json &j) override {
    CISResults::from_json(j);
    properties = PropertyResults(j.value("properties", nlohmann::json{}));
    model = j.value("model", "mp2");
    correlation_energy = j.value("correlation_energy", 0.0);
    total_energy = j.value(model + "_total_energy", 0.0);
  }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    j = CISResults::to_json();
    j["properties"] = properties.to_json();
    j["model"] = model;
    j["correlation_energy"] = correlation_energy;
    j[model + "_correlation_energy"] = correlation_energy;
    j[model + "_total_energy"] = total_energy;
    return j;
  }
 
  CC2Results &set_energies(const double scf_energy, const double corr_energy) {
    this->correlation_energy = corr_energy;
    this->total_energy = scf_energy + corr_energy;
    return *this;
  }
 
  /// setters with chaining
  CC2Results &set_correlation_energy(const double corr_energy) {
    correlation_energy = corr_energy;
    return *this;
  }
  CC2Results &set_total_energy(const double total_energy) {
    this->total_energy = total_energy;
    return *this;
  }
  CC2Results &set_properties(const PropertyResults &props) {
    properties = props;
    return *this;
  }
  CC2Results &set_model(const std::string &model) {
    this->model = model;
    return *this;
  }
};
 
class ZnemoResults : public SCFResults {
public:
  double B = 0.0; // B value for the Znemo calculation
 
  ZnemoResults() = default;
  /// construct from JSON
  ZnemoResults(const nlohmann::json &j) : SCFResults(j) {
    B = j.value("B", 0.0);
  }
 
  void from_json(const nlohmann::json &j) override {
    SCFResults::from_json(j);
    B = j.value("B", 0.0);
  }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    j = SCFResults::to_json();
    j["B"] = B;
    return j;
  }
};
 
class OEPResults : public SCFResults {
public:
  double drho = 0.0;    // delta rho =difference to reference (=HF?) density
  double devir14 = 0.0; // diagnostic parameter
  double devir17 = 0.0; // diagnostic parameter
  double Ex_vir = 0.0;  // local exchange energy
  double Ex_conv = 0.0; //
  double Ex_HF = 0.0;   // HF exchange energy
  double E_kin_HF = 0.0;
  double E_kin_KS = 0.0; // kinetic energy of the KS reference
  double Econv = 0.0;    // final energy using conventional method
 
  OEPResults() = default;
 
  void from_json(const nlohmann::json &j) override {
    SCFResults::from_json(j);
    model = j.value("model", "oaep");
    drho = j.value("drho", 0.0);
    devir14 = j.value("devir14", 0.0);
    devir17 = j.value("devir17", 0.0);
    Ex_vir = j.value("Ex_vir", 0.0);
    Ex_conv = j.value("Ex_conv", 0.0);
    Ex_HF = j.value("Ex_HF", 0.0);
    E_kin_HF = j.value("E_kin_HF", 0.0);
    E_kin_KS = j.value("E_kin_KS", 0.0);
    Econv = j.value("Econv", 0.0);
  }
 
  /// construct from JSON
  explicit OEPResults(const nlohmann::json &j) : SCFResults(j) {
    model = j.value("model", "oaep");
    drho = j.value("drho", 0.0);
    devir14 = j.value("dvir14", 0.0);
    devir17 = j.value("dvir17", 0.0);
    Ex_vir = j.value("Ex_vir", 0.0);
    Ex_conv = j.value("Ex_conv", 0.0);
    Ex_HF = j.value("Ex_HF", 0.0);
    E_kin_HF = j.value("E_kin_HF", 0.0);
    E_kin_KS = j.value("E_kin_KS", 0.0);
    Econv = j.value("Econv", 0.0);
  }
 
  nlohmann::json to_json() const override {
    nlohmann::json j;
    j = SCFResults::to_json();
    j["model"] = model;
    j["drho"] = drho;
    j["devir14"] = devir14;
    j["devir17"] = devir17;
    j["Ex_vir"] = Ex_vir;
    j["Ex_conv"] = Ex_conv;
    j["Ex_HF"] = Ex_HF;
    j["E_kin_HF"] = E_kin_HF;
    j["E_kin_KS"] = E_kin_KS;
    j["Econv"] = Econv;
    return j;
  }
};
 
using SCFResultsTuple = std::tuple<SCFResults, PropertyResults,
                                   ConvergenceResults, OptimizationResults>;
 
} // namespace madness
#endif // RESULTS_H