OptimizeSD.h

#ifndef LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_OPTIMIZESD_H
#define LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_OPTIMIZESD_H
#include <molpro/linalg/itsolv/CastOptions.h>
#include <molpro/linalg/itsolv/DSpaceResetter.h>
#include <molpro/linalg/itsolv/IterativeSolverTemplate.h>
#include <molpro/linalg/itsolv/propose_rspace.h>
#include <molpro/linalg/itsolv/subspace/SubspaceSolverOptSD.h>
#include <molpro/linalg/itsolv/subspace/XSpace.h>
 
namespace molpro::linalg::itsolv {
template <class R, class Q = R, class P = std::map<size_t, typename R::value_type>>
class OptimizeSD : public IterativeSolverTemplate<Optimize, R, Q, P> {
public:
  using SolverTemplate = IterativeSolverTemplate<Optimize, R, Q, P>;
  using SolverTemplate ::report;
  using typename SolverTemplate::scalar_type;
  using typename SolverTemplate::value_type;
  using typename SolverTemplate::value_type_abs;
  using SubspaceSolver = subspace::SubspaceSolverOptSD<R, Q, P>;
 
  explicit OptimizeSD(const std::shared_ptr<ArrayHandlers<R, Q, P>>& handlers,
                      const std::shared_ptr<Logger>& logger_ = std::make_shared<Logger>())
      : SolverTemplate(std::make_shared<subspace::XSpace<R, Q, P>>(handlers, logger_),
                       std::static_pointer_cast<subspace::ISubspaceSolver<R, Q, P>>(
                           std::make_shared<subspace::SubspaceSolverOptSD<R, Q, P>>(logger_)),
                       handlers, std::make_shared<Statistics>(), logger_) {}
 
  bool nonlinear() const override { return true; }
 
  size_t end_iteration(const VecRef<R>& parameters, const VecRef<R>& action) override {
    this->m_end_iteration_needed = false;
    this->solution_params(this->m_working_set, parameters);
    if (this->m_errors.front() < this->m_convergence_threshold) {
      this->m_working_set.clear();
      return 0;
    }
    this->m_working_set.assign(1, 0);
    this->m_handlers->rr().axpy(-1, action.front(), parameters.front());
    this->m_stats->iterations++;
    return 1;
  }
 
  size_t end_iteration(std::vector<R>& parameters, std::vector<R>& action) override {
    auto result = end_iteration(wrap(parameters), wrap(action));
    return result;
  }
 
  void set_value_errors() override {
    auto& Value = this->m_xspace->data[subspace::EqnData::value];
    this->m_value_errors.assign(1, std::numeric_limits<value_type_abs>::max());
    // the objective is real, whatever the element type of the containers
    if (this->m_xspace->size() > 1 and real_part(Value(0, 0)) < real_part(Value(1, 0)))
      this->m_value_errors.front() = real_part(Value(1, 0)) - real_part(Value(0, 0));
  }
 
  void set_options(const Options& options) override {
    SolverTemplate::set_options(options);
    if (auto opt2 = dynamic_cast<const molpro::linalg::itsolv::OptimizeSDOptions*>(&options)) {
      auto opt = CastOptions::OptimizeSD(options);
    }
  }
 
  std::shared_ptr<Options> get_options() const override {
    auto opt = std::make_shared<OptimizeSDOptions>();
    opt->copy(*SolverTemplate::get_options());
    return opt;
  }
 
  void report(std::ostream& cout, bool endl = true) const override {
    SolverTemplate::report(cout, false);
    cout << ", value " << this->value();
    if (endl)
      cout << std::endl;
  }
 
  int add_vector(R& parameters, R& residual, value_type value) override {
    using namespace subspace;
    auto& xspace = this->m_xspace;
    auto& xdata = xspace->data;
    const auto n = this->m_xspace->dimensions().nX();
    xdata[EqnData::value].resize({n + 1, 1});
    xdata[EqnData::value](0, 0) = value;
    auto nwork = IterativeSolverTemplate<Optimize, R, Q, P>::add_vector(parameters, residual);
    return nwork;
  }
 
  size_t end_iteration(R& parameters, R& actions) override {
    return end_iteration(wrap_arg(parameters), wrap_arg(actions));
  }
 
protected:
  // for non-linear problems, actions already contains the residual
  void construct_residual(const std::vector<int>& roots, const CVecRef<R>& params, const VecRef<R>& actions,
                          const detail::MetricSolutions<R, Q>& metric_solutions) override {}
};
 
} // namespace molpro::linalg::itsolv
#endif // LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_OPTIMIZESD_H