pexsi_solver.h

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#ifndef PEXSI_Solver_H
#define PEXSI_Solver_H
 
#include <vector>
 
namespace pexsi
{
class PEXSI_Solver
{
  public:
    void prepare(const int blacs_text,
                 const int nb,
                 const int nrow,
                 const int ncol,
                 const double* h,
                 const double* s,
                 double*& DM,
                 double*& EDM);
    int solve(double mu0);
    const double get_totalFreeEnergy() const;
    const double get_totalEnergyH() const;
    const double get_totalEnergyS() const;
    const double get_mu() const;
 
    //==========================================================
    // PEXSI related variables
    //==========================================================
    static int pexsi_npole;
    static bool pexsi_inertia;
    static int pexsi_nmax;
    static bool pexsi_comm;
    static bool pexsi_storage;
    static int pexsi_ordering;
    static int pexsi_row_ordering;
    static int pexsi_nproc;
    static bool pexsi_symm;
    static bool pexsi_trans;
    static int pexsi_method;
    static int pexsi_nproc_pole;
    static double pexsi_temp;
    static double pexsi_gap;
    static double pexsi_delta_e;
    static double pexsi_mu_lower;
    static double pexsi_mu_upper;
    static double pexsi_mu;
    static double pexsi_mu_thr;
    static double pexsi_mu_expand;
    static double pexsi_mu_guard;
    static double pexsi_elec_thr;
    static double pexsi_zero_thr;
 
  private:
    int blacs_text;
    int nb;
    int nrow;
    int ncol;
    double* h;
    double* s;
    double* DM;
    double* EDM;
    double totalEnergyH;
    double totalEnergyS;
    double totalFreeEnergy;
    double mu;
};
} // namespace pexsi
#endif // PEXSI_Solver_H