density_matrix.hpp

#ifndef __DENSITY_MATRIX_HPP__
#define __DENSITY_MATRIX_HPP__
 
namespace sirius {
 
class density_matrix_t {
  private:
    std::vector<sddk::mdarray<std::complex<double>, 3>> data_;
  public:
    density_matrix_t(Unit_cell const& uc__, int num_mag_comp__)
    {
        data_ = std::vector<sddk::mdarray<std::complex<double>, 3>>(uc__.num_atoms());
        for (int ia = 0; ia < uc__.num_atoms(); ia++) {
            auto& atom = uc__.atom(ia);
            data_[ia] = sddk::mdarray<std::complex<double>, 3>(atom.mt_basis_size(), atom.mt_basis_size(),
                    num_mag_comp__);
        }
        this->zero();
    }
    void zero()
    {
        for (auto& e : data_) {
            e.zero();
        }
    }
    auto size() const
    {
        return data_.size();
    }
    auto& operator[](int ia__)
    {
        return data_[ia__];
    }
    auto const& operator[](int ia__) const
    {
        return data_[ia__];
    }
    auto const begin() const
    {
        return data_.begin();
    }
    auto const end() const
    {
        return data_.end();
    }
};
 
inline void
copy(density_matrix_t const& src__, density_matrix_t& dest__)
{
    for (size_t i = 0; i < src__.size(); i++) {
        copy(src__[i], dest__[i]);
    }
}
 
}
 
#endif