simple_pexsi.h

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#ifndef SIMPLE_PEXSI_H
#define SIMPLE_PEXSI_H
 
#include <mpi.h>
// a simple interface for calling pexsi with 2D block cyclic distributed matrix
namespace pexsi
{
int simplePEXSI(MPI_Comm comm_PEXSI,
                MPI_Comm comm_2D,
                MPI_Group group_2D,
                const int blacs_ctxt, // communicator parameters
                const int size,
                const int nblk,
                const int nrow,
                const int ncol,
                char layout, // input matrix parameters
                double* H,
                double* S, // input matrices
                const double nElectronExact,
                const std::string PexsiOptionFile, // pexsi parameters file
                double*& DM,
                double*& EDM, // output matrices
                double& totalEnergyH,
                double& totalEnergyS,
                double& totalFreeEnergy,
                double& mu,
                double mu0);
}
#endif // SIMPLE_PEXSI_H