Matrix.h

#ifndef LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_SUBSPACE_MATRIX_H
#define LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_SUBSPACE_MATRIX_H
#include <molpro/linalg/scalar_traits.h>
 
#include <algorithm>
#include <cassert>
#include <cstddef>
#include <format>
#include <iomanip>
#include <sstream>
#include <stdexcept>
#include <string_view>
#include <utility>
#include <vector>
 
namespace molpro::linalg::itsolv::subspace {
 
// FIXME Since we are only supporting a few underlying data types Matrix should not be header only
// FIXME Usage of Eigen for matrix would not be as catastrophic now that the headers are separated
template <typename T>
class Matrix {
protected:
  class Slice;
  class CSlice;
 
public:
  using value_type = T;
  using index_type = size_t;
  using coord_type = std::pair<size_t, size_t>;
 
public:
  explicit Matrix(coord_type dims) : m_rows(dims.first), m_cols(dims.second), m_buffer(m_rows * m_cols) {}
  explicit Matrix(std::vector<T>&& data, coord_type dims)
      : m_rows(dims.first), m_cols(dims.second), m_buffer(std::move(data)) {
    if (m_buffer.size() != size())
      throw std::runtime_error("data buffer is of the wrong size");
  }
  explicit Matrix(const std::vector<T>& data, coord_type dims)
      : m_rows(dims.first), m_cols(dims.second), m_buffer(data) {
    if (m_buffer.size() != size())
      throw std::runtime_error("data buffer is of the wrong size");
  }
  Matrix() = default;
  ~Matrix() = default;
  Matrix(const Matrix<T>&) = default;
  Matrix(Matrix<T>&&) noexcept = default;
  Matrix<T>& operator=(const Matrix<T>&) = default;
  Matrix<T>& operator=(Matrix<T>&&) noexcept = default;
 
  T& operator()(index_type i, index_type j) { return m_buffer[i * m_cols + j]; }
 
  T operator()(index_type i, index_type j) const { return m_buffer[i * m_cols + j]; }
 
  const std::vector<T>& data() const& { return m_buffer; }
  std::vector<T>&& data() && {
    m_rows = 0;
    m_cols = 0;
    return std::move(m_buffer);
  }
 
  bool empty() const { return size() == 0; }
 
  void clear() { resize({0, 0}); }
 
  coord_type to_coord(size_t ind) const {
    if (ind >= size())
      throw std::out_of_range("index is larger than size");
    auto row = ind / m_cols;
    auto col = ind - row * m_cols;
    return {row, col};
  }
 
  void fill(T value) { std::fill(begin(m_buffer), end(m_buffer), value); }
 
  Slice slice(coord_type upper_left, coord_type bottom_right) {
    return Slice(*this, std::move(upper_left), std::move(bottom_right));
  }
 
  Slice slice() { return slice({0, 0}, dimensions()); }
 
  CSlice slice(coord_type upper_left, coord_type bottom_right) const {
    return CSlice(*this, std::move(upper_left), std::move(bottom_right));
  }
 
  CSlice slice() const { return slice({0, 0}, dimensions()); }
 
  Slice row(size_t i) { return slice({i, 0}, {i + 1, m_cols}); }
  CSlice row(size_t i) const { return slice({i, 0}, {i + 1, m_cols}); }
 
  Slice col(size_t j) { return slice({0, j}, {m_rows, j + 1}); }
  CSlice col(size_t j) const { return slice({0, j}, {m_rows, j + 1}); }
 
  void resize(const coord_type& dims) {
    if (dims == dimensions())
      return;
    if (dims.second == m_cols) {
      m_rows = dims.first;
      m_buffer.resize(size());
    } else {
      auto m = Matrix<T>(dims);
      auto upper_left = coord_type{0, 0};
      auto bottom_right = coord_type{std::min(rows(), m.rows()), std::min(cols(), m.cols())};
      m.slice(upper_left, bottom_right) = slice(upper_left, bottom_right);
      std::swap(*this, m);
    }
  }
 
  void remove_row(index_type row) {
    if (row >= m_rows)
      throw std::runtime_error("row is out of range");
    slice({row, 0}, {m_rows - 1, m_cols}) = slice({row + 1, 0}, dimensions());
    resize({m_rows - 1, m_cols});
  }
 
  void remove_col(index_type col) {
    if (col >= m_cols)
      throw std::runtime_error("column is out of range");
    auto m = Matrix<T>({m_rows, m_cols - 1});
    m.slice({0, 0}, {m_rows, col}) = slice({0, 0}, {m_rows, col});
    m.slice({0, col}, {m_rows, m.m_cols}) = slice({0, col + 1}, dimensions());
    std::swap(*this, m);
  }
 
  void remove_row_col(index_type row, index_type col) {
    remove_col(col);
    remove_row(row);
  }
 
  index_type rows() const { return m_rows; }
  index_type cols() const { return m_cols; }
  coord_type dimensions() const { return coord_type{m_rows, m_cols}; }
  size_t size() const { return m_rows * m_cols; }
 
protected:
  index_type m_rows = 0;   
  index_type m_cols = 0;   
  std::vector<T> m_buffer; 
 
  class Slice {
  public:
    Slice(Matrix<T>& matrix, coord_type upper_left, coord_type bottom_right)
        : mat(matrix), upl(std::move(upper_left)), btr(std::move(bottom_right)) {
      if (upl.first > btr.first || upl.second > btr.second)
        throw std::runtime_error("specified incorrect corners");
      if (upl.first < 0 || upl.second < 0)
        throw std::runtime_error("slice is out of range");
      if (btr.first > matrix.rows() || btr.second > matrix.cols())
        throw std::runtime_error("slice is out of range");
    }
    Slice() = delete;
    ~Slice() = default;
    Slice(const Slice&) = delete;
    Slice(Slice&&) noexcept = default;
    Slice& operator=(Slice&&) noexcept = default;
 
    Slice& operator=(const Slice& right) {
      if (dimensions() != right.dimensions())
        throw std::runtime_error("attempting to copy slices of different dimensions");
      for (size_t i = 0; i < dimensions().first; ++i) {
        for (size_t j = 0; j < dimensions().second; ++j) {
          mat(upl.first + i, upl.second + j) = right.mat(right.upl.first + i, right.upl.second + j);
        }
      }
      return *this;
    }
 
    T& operator()(size_t i, size_t j) { return mat(upl.first + i, upl.second + j); }
    T operator()(size_t i, size_t j) const { return mat(upl.first + i, upl.second + j); }
 
    Slice& axpy(T a, const Slice& x) {
      if (dimensions() != x.dimensions())
        throw std::runtime_error("attempting to copy slices of different dimensions");
      for (size_t i = 0; i < dimensions().first; ++i) {
        for (size_t j = 0; j < dimensions().second; ++j) {
          mat(upl.first + i, upl.second + j) += a * x.mat(x.upl.first + i, x.upl.second + j);
        }
      }
      return *this;
    }
 
    Slice& axpy(T a, const CSlice& x) {
      axpy(a, x.m_slice);
      return *this;
    }
 
    Slice& scal(T a) {
      for (size_t i = 0; i < dimensions().first; ++i)
        for (size_t j = 0; j < dimensions().second; ++j)
          mat(upl.first + i, upl.second + j) *= a;
      return *this;
    }
 
    Slice& fill(T a) {
      for (size_t i = 0; i < dimensions().first; ++i)
        for (size_t j = 0; j < dimensions().second; ++j)
          mat(upl.first + i, upl.second + j) = a;
      return *this;
    }
 
    Slice& operator=(const CSlice& right) {
      *this = right.m_slice;
      return *this;
    }
 
    Slice& operator=(const Matrix<T>& right) {
      *this = right.slice({0, 0}, right.dimensions());
      return *this;
    }
 
    coord_type dimensions() const { return {btr.first - upl.first, btr.second - upl.second}; }
    size_t rows() const { return btr.first - upl.first; }
    size_t cols() const { return btr.second - upl.second; }
 
  protected:
    Matrix<T>& mat; 
    coord_type upl; 
    coord_type btr; 
  };
 
  class CSlice {
    friend Slice;
 
  public:
    CSlice(const Matrix<T>& matrix, coord_type upper_left, coord_type bottom_right)
        : m_slice(const_cast<Matrix<T>&>(matrix), std::move(upper_left), std::move(bottom_right)) {}
    CSlice() = delete;
    ~CSlice() = default;
    CSlice(const CSlice&) = delete;
    CSlice(CSlice&&) noexcept = default;
    CSlice& operator=(CSlice&&) = default;
    T operator()(size_t i, size_t j) const { return const_cast<Slice&>(m_slice)(i, j); }
 
  protected:
    Slice m_slice;
  };
};
 
template <class ML, class MR>
void transpose_copy(ML&& ml, const MR& mr) {
  assert(ml.rows() == mr.cols() && ml.cols() == mr.rows());
  for (size_t i = 0; i < ml.rows(); ++i)
    for (size_t j = 0; j < ml.cols(); ++j)
      ml(i, j) = mr(j, i);
}
 
template <class ML, class MR>
void conjugate_transpose_copy(ML&& ml, const MR& mr) {
  assert(ml.rows() == mr.cols() && ml.cols() == mr.rows());
  for (size_t i = 0; i < ml.rows(); ++i)
    for (size_t j = 0; j < ml.cols(); ++j)
      ml(i, j) = molpro::linalg::conjugate(mr(j, i));
}
 
template <class Mat>
std::string as_string(const Mat& m, int precision = 6) {
  auto s = std::stringstream{};
  s << std::setprecision(precision);
  auto dims = m.dimensions();
  if (dims.first * dims.second != 0) {
    s << "\n[";
    for (size_t i = 0; i < dims.first; ++i) {
      s << "[";
      for (size_t j = 0; j < dims.second; ++j) {
        s << m(i, j);
        if (j != dims.second - 1)
          s << ", ";
      }
      s << "]";
      if (i != dims.first - 1)
        s << ",\n ";
    }
    s << "]";
  } else {
    s << "[[]]";
  }
  return s.str();
}
 
} // namespace molpro::linalg::itsolv::subspace
 
template<typename T>
struct std::formatter<molpro::linalg::itsolv::subspace::Matrix<T>> : std::formatter<std::string_view> {
  using Base = std::formatter<std::string_view>;
 
  std::size_t precision = 6;
 
  constexpr auto parse(std::format_parse_context &ctx) {
    auto it = ctx.begin();
 
    if (it == ctx.end()) {
      return it;
    }
 
    if (*it != '.') {
      return Base::parse(ctx);
    }
 
    ++it;
 
    if (it == ctx.end() || ( *it < '0' && *it > '9' )) {
      throw std::format_error("Format string uses precision quantifier '.' without giving a (numeric) precision");
    }
 
    // Parse specified precision
    // Unfortunately, the stdlib doesn't have a constexpr function for this until C++23
    precision = 0;
    while (it != ctx.end() && ( *it >= '0' && *it <= '9' )) {
      precision *= 10;
      precision += *it - '0';
      ++it;
    }
 
    // Interpret remaining format context as specification for std::string_view formatter
    ctx.advance_to(it);
    return Base::parse(ctx);
  }
 
  auto format(const molpro::linalg::itsolv::subspace::Matrix<T> &mat, std::format_context &ctx) const {
    std::string tmp = molpro::linalg::itsolv::subspace::as_string(mat, precision);
 
    return Base::format(tmp, ctx);
  }
};
 
#endif // LINEARALGEBRA_SRC_MOLPRO_LINALG_ITSOLV_SUBSPACE_MATRIX_H