diago_lapack.h

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//=====================
// REFACTORING AUTHOR : Xiaoyang Zhang
// DATE : 2024-6-24
//=====================
 
// This is fully refactored according to original diago_scalapack
 
#ifndef DIAGOLAPACK_H
#define DIAGOLAPACK_H
 
#include "source_base/macros.h"   // GetRealType
#include "source_hamilt/hamilt.h"
#include "source_base/matrix.h"
#include "source_basis/module_ao/parallel_orbitals.h"
 
#include <complex>
#include <utility>
#include <vector>
 
namespace hsolver
{
template <typename T>
class DiagoLapack
{
  private:
    using Real = typename GetTypeReal<T>::type;
 
  public:
    void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
  #ifdef __MPI
    // diagnolization used in parallel-k case
    void diag_pool(hamilt::MatrixBlock<T>& h_mat, hamilt::MatrixBlock<T>& s_mat, psi::Psi<T>& psi, Real* eigenvalue_in, MPI_Comm& comm);
#endif
 
    void dsygvx_diag(const int ncol,
                     const int nrow,
                     const double* const h_mat,
                     const double* const s_mat,
                     double* const ekb,
                     psi::Psi<double>& wfc_2d);
    void zhegvx_diag(const int ncol,
                     const int nrow,
                     const std::complex<double>* const h_mat,
                     const std::complex<double>* const s_mat,
                     double* const ekb,
                     psi::Psi<std::complex<double>>& wfc_2d);
 
    std::pair<int, std::vector<int>> dsygvx_once(const int ncol,
            const int nrow,
            const double* const h_mat,
            const double* const s_mat,
            double* const ekb,
            psi::Psi<double>& wfc_2d) const;
    std::pair<int, std::vector<int>> zhegvx_once(const int ncol,
            const int nrow,
            const std::complex<double>* const h_mat,
            const std::complex<double>* const s_mat,
            double* const ekb,
            psi::Psi<std::complex<double>>& wfc_2d) const;
 
    int degeneracy_max = 12; // For reorthogonalized memory. 12 followes siesta.
 
    void post_processing(const int info, const std::vector<int>& vec);
};
 
} // namespace hsolver
 
#endif