diago_pexsi.h

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#ifndef DIGAOPEXSI_H
#define DIGAOPEXSI_H
 
#include <vector>
#include <memory>
#include "source_base/macros.h"   // GetRealType
#include "source_hamilt/hamilt.h"
#include "source_basis/module_ao/parallel_orbitals.h"
#include "module_pexsi/pexsi_solver.h"
 
namespace hsolver
{
 
template <typename T>
class DiagoPexsi
{
  private:
    using Real = typename GetTypeReal<T>::type;
    static std::vector<double> mu_buffer;
 
  public:
    DiagoPexsi(const Parallel_Orbitals* ParaV_in);
    void diag(hamilt::Hamilt<T>* phm_in, psi::Psi<T>& psi, Real* eigenvalue_in);
    const Parallel_Orbitals* ParaV = nullptr;
    std::vector<T*> DM;
    std::vector<T*> EDM;
    double totalEnergyH;
    double totalEnergyS;
    double totalFreeEnergy;
    std::unique_ptr<pexsi::PEXSI_Solver> ps;
    ~DiagoPexsi();
};
} // namespace hsolver
 
#endif