diago_cusolver.h

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#ifndef DIAGOCUSOLVER_H
#define DIAGOCUSOLVER_H
 
#include "source_base/macros.h"   // GetRealType
#include "source_hamilt/hamilt.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_hsolver/kernels/cuda/diag_cusolver.cuh"
 
namespace hsolver
{
 
// DiagoCusolver class for diagonalization using CUSOLVER
template <typename T>
class DiagoCusolver
{
  private:
    // Real is the real part of the complex type T
    using Real = typename GetTypeReal<T>::type;
 
  public:
 
    DiagoCusolver();
    ~DiagoCusolver();
    
    // Override the diag function for CUSOLVER diagonalization
    void diag(
      hamilt::MatrixBlock<T>& h_mat,
      hamilt::MatrixBlock<T>& s_mat,
      psi::Psi<T>& psi,
      Real* eigenvalue_in);
 
    // Static variable to keep track of the decomposition state
    static int DecomposedState;
 
    // Diag_Cusolver_gvd object for CUSOLVER operations
    Diag_Cusolver_gvd dc;
 
  private:
#ifdef __MPI
    // Function to check if ELPA handle needs to be created or reused in MPI settings
    bool ifElpaHandle(const bool& newIteration, const bool& ifNSCF);
#endif
};
 
} // namespace hsolver
 
#endif