response_functions.h

Go to the documentation of this file.

/* Copyright 2021 Adrian Hurtado
 *   Small class to hold response functions and to interact with KAIN solver.
 */
 
#ifndef SRC_APPS_MOLRESPONSE_RESPONSE_FUNCTIONS_H_
#define SRC_APPS_MOLRESPONSE_RESPONSE_FUNCTIONS_H_
 
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
 
#include <algorithm>
#include <cstdint>
#include <memory>
#include <vector>
 
// real_function_3d == Function<double,3>
namespace madness
{
 
  typedef std::vector<vector_real_function_3d> response_matrix;
 
  /* *
   * @brief response matrix holds response vectors for response state
   *
   */
  struct response_space
  {
    // Member variables
    /**
     * @brief vector of vector of real 3d functions
     *
     */
 
  public:
    size_t num_states;   // Num. of resp. states
    size_t num_orbitals; // Num. of ground states
    response_matrix x;
    std::list<size_t> active;
 
    // Member functions
  public:
    /**
     * @brief default Construct a new response space object
     * num_states(0)
     * num_orbitals(0)
     * x() default constructor of std::vector
     */
    response_space() : num_states(0), num_orbitals(0), x(), active(0) {}
 
    void reset_active()
    {
      active.resize(num_states);
      size_t i{0};
      for (auto &ai : active)
      {
        ai = i++;
      }
    }
 
    // Copy constructor
    /**
     * @brief copy construct a new response space object
     * we are using copying defined by std:vector
     * we copy madness functions therefore we are copying pointers to function
     * implementations
     * @param y
     */
    response_space(const response_space &y)
        : num_states(y.size()), num_orbitals(y.size_orbitals()), x(y.x),
          active(y.active) {}
 
    // assignment
    // Copy assignment should copy the members of y and leave y Unchanged
    // The problem is what happens when we copy two functions
    response_space &operator=(const response_space &y)
    {
      //
      if (this != &y)
      { // is it the same object?
        this->num_states = y.size();
        this->num_orbitals = y.size_orbitals();
        this->x = y.x;
        this->active = y.active;
        if (x.size() != num_states)
        {
          x.resize(num_states);
        }
      }
      return *this; //
    }
 
    response_space &operator=(const response_matrix &y)
    {
      //
      this->num_states = y.size();
      this->num_orbitals = y[0].size();
      this->x = y;
      return *this; //
    }
    // Initialize functions to zero
    // m = number of response states
    // n = number of ground state orbitals
 
    // Zero Constructor constructs m vectors
    /**
     * @brief Construct a new response space with zero functions
     *
     * @param world
     * @param num_states
     * @param num_orbitals
     */
    response_space(World &world, size_t num_states, size_t num_orbitals)
        : num_states(num_states), num_orbitals(num_orbitals),
          x(response_matrix(num_states)), active(num_states)
    {
      for (auto &state : x)
      {
        state = vector_real_function_3d(num_orbitals);
      }
      reset_active();
      // world.gop.fence();
    }
    // Conversion from respones_matrix
    /**
     * @brief Construct a new response space object from vector of functions
     *
     * @param x
     */
    explicit response_space(const response_matrix &x)
        : num_states(x.size()), num_orbitals(x[0].size()), x(x),
          active(num_states)
    {
      reset_active();
    }
 
    // Determines if two ResponseFunctions are the same size
    friend bool same_size(const response_space &a, const response_space &b)
    {
      return ((a.size() == b.size()) && (a.size_orbitals() == b.size_orbitals()));
    }
    // Returns a deep copy
    [[nodiscard]] response_space copy() const
    {
      World &world = x[0][0].world();
      response_space result(*this);
      // copy each state
      for (size_t i = 0; i < num_states; i++)
      {
        result.x[i] = madness::copy(world, x[i], false);
      }
      world.gop.fence();
      return result;
    }
    [[nodiscard]] response_space
    copy(const std::shared_ptr<WorldDCPmapInterface<Key<3>>> &pmap,
         bool fence = false) const
    {
      auto &world = x[0][0].world();
      response_space result(*this);
      std::transform(x.begin(), x.end(), result.x.begin(), [&](const auto &xi)
                     { return madness::copy(world, xi, pmap, fence); });
      world.gop.fence();
      return result;
    }
 
    vector_real_function_3d &operator[](size_t i) { return x.at(i); }
    const vector_real_function_3d &operator[](size_t i) const { return x.at(i); }
 
    friend auto inplace_unary_apply(
        response_space &A,
        const std::function<void(vector_real_function_3d &)> &func)
    {
      auto &world = A.x[A.active.front()][0].world();
      for (auto &i : A.active)
      {
        func(A.x[i]);
      }
      world.gop.fence();
    }
 
    friend auto oop_unary_apply(const response_space &A,
                                const std::function<vector_real_function_3d(
                                    const vector_real_function_3d &)> &func)
        -> response_space
    {
      auto result = A.copy();
      auto &world = result.x[A.active.front()][0].world();
      result.active = A.active;
      for (auto &i : result.active)
      {
        result.x[i] = func(A.x[i]);
      }
      world.gop.fence();
      return result;
    }
 
    friend auto
    binary_apply(const response_space &A, const response_space &B,
                 const std::function<vector_real_function_3d(
                     vector_real_function_3d, vector_real_function_3d)> &func)
        -> response_space
    {
      MADNESS_ASSERT(same_size(A, B));
 
      response_space result = A.copy(); // create zero_functions
      auto &world = result.x[A.active.front()][0].world();
 
      for (const auto &i : result.active)
      {
        auto ax = result.x[i];
        auto bx = B.x[i];
        result.x[i] = func(ax, bx);
      }
      world.gop.fence();
      return result;
    }
 
    template <class T>
    friend auto binary_inplace(response_space &A, const response_space &B,
                               const T &func)
    {
      MADNESS_ASSERT(same_size(A, B));
      auto &world = A.x[A.active.front()][0].world();
      for (const auto &i : A.active)
      {
        auto ax = A.x[i];
        auto bx = B.x[i];
        func(ax, bx);
      }
      world.gop.fence();
 
      return A;
    }
 
    response_space operator+(const response_space &rhs_y) const
    {
 
      MADNESS_ASSERT(size() > 0);
      MADNESS_ASSERT(same_size(*this, rhs_y)); // assert that same size
      World &world = x[rhs_y.active.front()][0].world();
      auto result = response_space(world, size(), size_orbitals());
      result.active = rhs_y.active;
 
      result.from_vector(this->to_vector() + rhs_y.to_vector());
      return result;
 
      // auto result =
      //     binary_apply(*this, rhs_y, [&](auto xi, auto vi)
      //                  { return gaxpy_oop(1.0, xi, 1.0, vi, false); });
      // return result;
    }
 
    response_space operator-(const response_space &rhs_y) const
    {
      MADNESS_ASSERT(size() > 0);
      MADNESS_ASSERT(same_size(*this, rhs_y)); // assert that same size
      //World &world = x[rhs_y.active.front()][0].world();
      auto result = this->copy();
      result.active = rhs_y.active;
 
      result.from_vector(result.to_vector() - rhs_y.to_vector());
      return result;
 
      // auto result =
      //     binary_apply(*this, rhs_y, [&](auto xi, auto vi)
      //                  { return gaxpy_oop(1.0, xi, -1.0, vi, false); });
      //return result;
    }
 
    friend response_space operator*(const response_space &y, double a)
    {
      // World &world = y.x.at(0).at(0).world();
      World &world = y.x[y.active.front()][0].world();
 
      // auto result = response_space(world, y.size(), y.size_orbitals());
      auto result =
          response_space::zero_functions(world, y.size(), y.size_orbitals());
      result.active = y.active;
      result.from_vector(y.to_vector() * a);
      return result;
 
      // auto result = y.copy();
      //      auto multiply_scalar = [&](vector_real_function_3d &vi)
      //      {
      //madness::scale(world, vi, a, false);
      //};
      //inplace_unary_apply(result, multiply_scalar);
      //return result;
    }
 
    friend response_space operator*(double a, response_space &y)
    {
      // World &world = y.x.at(0).at(0).world();
      World &world = y.x[y.active.front()][0].world();
 
      // auto result = response_space(world, y.size(), y.size_orbitals());
      auto result =
          response_space::zero_functions(world, y.size(), y.size_orbitals());
      result.active = y.active;
      result.from_vector(y.to_vector() * a);
      return result;
 
      // auto multiply_scalar = [&](vector_real_function_3d &vi)
      // { madness::scale(world, vi, a, false); };
      // auto result = y.copy();
      // inplace_unary_apply(result, multiply_scalar);
      // return result;
    }
 
    response_space &operator*=(double a)
    {
      // World &world = this->x[0][0].world();
        //World &world = x[active.front()][0].world();
 
      this->from_vector(this->to_vector() * a);
      // auto multiply_scalar = [&](vector_real_function_3d &vi)
      // { madness::scale(world, vi, a, false); };
      // inplace_unary_apply(*this, multiply_scalar);
      return *this;
    }
 
    // Scaling all internal functions by an external function
    // g[i][j] = x[i][j] * f
    friend response_space operator*(const response_space &a,
                                    const Function<double, 3> &f)
    {
      // World &world = a.x.at(0).at(0).world();
      World &world = a[a.active.front()][0].world();
 
      auto result =
          response_space::zero_functions(world, a.size(), a.size_orbitals());
      result.active = a.active;
      result.from_vector(a.to_vector() * f);
      return result;
 
      // auto multiply_scalar_function = [&](const vector_real_function_3d &vi)
      // {
      //   return mul(world, f, vi, false);
      // };
      // return oop_unary_apply(a, multiply_scalar_function);
    }
 
    // Scaling all internal functions by an external function
    // g[i][j] = x[i][j] * f
    friend response_space operator*(const Function<double, 3> &f,
                                    const response_space &a)
    {
 
      return a * f;
    }
 
    response_space operator*(const Function<double, 3> &f)
    {
      // World &world = x[0][0].world();
      World &world = x[active.front()][0].world();
 
      // auto result = response_space(world, size(), size_orbitals());
      auto result =
          response_space::zero_functions(world, size(), size_orbitals());
      result.active = active;
      result.from_vector(this->to_vector() * f);
 
      return result;
 
      // auto multiply_scalar_function = [&](const vector_real_function_3d &vi)
      // {
      //   return mul(world, f, vi, false);
      // };
 
      // return oop_unary_apply(*this, multiply_scalar_function);
    }
 
    friend response_space operator*(const response_space &a,
                                    const Tensor<double> &b)
    {
      MADNESS_ASSERT(a.size() > 0);
      MADNESS_ASSERT(!a[0].empty());
      World &world = a[0][0].world();
      auto response_transform = [&](const vector_real_function_3d &vi)
      {
        return transform(world, vi, b, true);
      };
      return oop_unary_apply(a, response_transform);
    }
 
    // KAIN must have this
    response_space &operator+=(const response_space &b)
    {
      MADNESS_ASSERT(same_size(*this, b));
      // auto &world = b[b.active.front()][0].world();
      this->active = b.active;
 
      this->from_vector(this->to_vector() + b.to_vector());
      return *this;
 
      // auto a_plus_equal_b = [&](vector_real_function_3d &a,
      //                           const vector_real_function_3d &g)
      // {
      //   gaxpy(world, 1.0, a, 1.0, g, false);
      // };
      // binary_inplace(*this, b, a_plus_equal_b);
      // return *this;
 
      // return *this;
    }
 
    // Mimicking std::vector with these 4
    void push_back(const vector_real_function_3d &f)
    {
      x.push_back(f);
      num_states++;
      // print("im calling response_space push back");
 
      // Be smart with g_states
      if (num_orbitals > 0)
        MADNESS_ASSERT(num_orbitals == f.size());
      else
      { // g_states == 0 (empty vector)
        num_orbitals = f.size();
      }
    }
 
    void pop_back()
    {
      MADNESS_ASSERT(num_states >= 1);
      x.pop_back();
      num_states--;
 
      // Be smart with g_states
      if (num_states == 0)
      { // removed last item
        num_orbitals = 0;
      }
    }
 
    void clear()
    {
      x.clear();
      num_states = 0;
      num_orbitals = 0;
    }
 
    auto begin() { return x.begin(); }
 
    auto end() { return x.end(); }
 
    const auto begin() const { return x.begin(); }
 
    [[nodiscard]] const auto end() const { return x.end(); }
 
    size_t size() const { return num_states; }
 
    size_t size_orbitals() const { return num_orbitals; }
 
    // Mimicing standard madness calls with these 3
    void zero()
    {
      auto &world = x[0][0].world();
      for (size_t i = 0; i < num_states; i++)
      {
        x[i] = ::madness::zero_functions<double, 3>(world, num_orbitals, false);
      }
    }
 
    void compress_rf() const
    {
      // for (size_t k = 0; k < num_states; k++) { compress(x[0][0].world(), x[k],
      // true); } auto &world = x[0][0].world();
      auto &world = x[active.front()][0].world();
      // compress only active states
      //
      auto xvec = to_vector();
      compress(world, xvec, true);
    }
 
    void reconstruct_rf()
    {
      // for (size_t k = 0; k < num_states; k++) { reconstruct(x[0][0].world(),
      // x[k], true); } auto &world = x[0][0].world();
      auto &world = x[active.front()][0].world();
      // reconstruct only active states
      for (auto &i : active)
      {
        reconstruct(world, x[i], false);
      }
      world.gop.fence();
    }
 
    void truncate_rf() { truncate_rf(FunctionDefaults<3>::get_thresh()); }
 
    void truncate_rf(double tol)
    {
      auto &world = x[active.front()][0].world();
      // truncate only active states
      for (auto &i : active)
      {
        truncate(world, x[i], tol, false);
      }
      world.gop.fence();
      /*
      for (size_t k = 0; k < num_states; k++) { truncate(x[0][0].world(), x[k],
      tol, true); }
       */
    }
 
    // Returns norms of each state
    Tensor<double> norm2()
    {
      auto &world = x[0][0].world();
      Tensor<double> answer(num_states);
      for (size_t i = 0; i < num_states; i++)
      {
        answer(i) = madness::norm2(world, x[i]);
      }
 
      world.gop.fence();
 
      return answer;
    }
 
    // Scales each state (read: entire row) by corresponding vector element
    //     new[i] = old[i] * mat[i]
    void scale(Tensor<double> &mat)
    {
      for (size_t i = 0; i < num_states; i++)
        madness::scale(x[0][0].world(), x[i], mat[i], false);
      // x[i] = x[i] * mat[i];
    }
 
    friend bool operator==(const response_space &a, const response_space &y)
    {
      if (!same_size(a, y))
        return false;
      for (size_t b = 0; b < a.size(); ++b)
      {
        for (size_t k = 0; b < a.size_orbitals(); ++k)
        {
          if ((a[b][k] - y[b][k]).norm2() >
              FunctionDefaults<3>::get_thresh()) // this may be strict
            return false;
        }
      }
      return true;
    }
 
    static response_space zero_functions(World &world, size_t num_states,
                                         size_t num_orbitals)
    {
      response_space result(world, num_states, num_orbitals);
 
      for (size_t i = 0; i < num_states; i++)
      {
        result.x[i] =
            ::madness::zero_functions<double, 3>(world, num_orbitals, false);
      }
      return result;
    }
 
    friend Tensor<double> response_space_inner(const response_space &a,
                                               const response_space &b)
    {
      MADNESS_ASSERT(a.size() > 0);
      MADNESS_ASSERT(!a[0].empty());
      MADNESS_ASSERT(a[0].size() == b[0].size());
 
      a.compress_rf();
      b.compress_rf();
 
      World &world = a[0][0].world();
 
      auto dim_a1 = a.size();
      auto num_orbitals = a.size_orbitals();
      auto dim_b1 = b.size();
      // Need to take transpose of each input ResponseFunction
      response_space aT(world, num_orbitals, dim_a1);
      response_space bT(world, num_orbitals, dim_b1);
      for (size_t j = 0; j < num_orbitals; j++)
      {
        for (size_t i = 0; i < dim_a1; i++)
        {
          aT[j][i] = a[i][j];
        }
        for (size_t i = 0; i < dim_b1; i++)
        {
          bT[j][i] = b[i][j];
        }
      }
      // Container for result
      Tensor<double> result(dim_a1, dim_b1);
      for (size_t p = 0; p < num_orbitals; p++)
      {
        result += matrix_inner(world, aT[p], bT[p]);
        world.gop.fence();
      }
      return result;
    }
 
    [[nodiscard]] auto to_vector() const -> vector_real_function_3d
    {
 
      int n = static_cast<int>(active.size());
      int m = static_cast<int>(num_orbitals);
 
      vector_real_function_3d rf(n * m);
 
      int i = 0;
      for (const auto &ai : active)
      {
        for (int j = 0; j < m; j++)
        {
          auto xindex = (i * m) + j;
          rf[xindex] = x[ai][j];
        }
        i++;
      }
      return rf;
    }
 
    auto from_vector(const vector_real_function_3d &rf) -> void
    {
 
      int m = static_cast<int>(num_orbitals);
 
      int i = 0;
      for (const auto &ai : active)
      {
        for (int j = 0; j < m; j++)
        {
          auto xindex = (i * m) + j;
 
          x[ai][j] = rf[xindex];
        }
        i++;
      }
    }
  };
 
  // Final piece for KAIN
  inline double inner(response_space &a, response_space &b)
  {
    MADNESS_ASSERT(a.size() > 0);
    MADNESS_ASSERT(!a[0].empty());
    MADNESS_ASSERT(a[0].size() == b[0].size());
 
    double value = 0.0;
 
    for (unsigned int i = 0; i < a.size(); i++)
    {
      // vmra.h function
      value += inner(a[i], b[i]);
    }
 
    return value;
  }
 
  auto transposeResponseMatrix(const response_matrix &x) -> response_matrix;
  // Final piece for KAIN
 
} // End namespace madness
#endif // SRC_APPS_MOLRESPONSE_RESPONSE_FUNCTIONS_H_
 
// Deuces