pexsi Namespace Reference

Namespaces
namespace	DistMatrixTransformer

Classes
class	DistBCDMatrix
class	DistCCSMatrix
class	PEXSI_Solver

Functions
int	simplePEXSI (MPI_Comm comm_PEXSI, MPI_Comm comm_2D, MPI_Group group_2D, const int blacs_ctxt, const int size, const int nblk, const int nrow, const int ncol, char layout, double *H, double *S, const double nElectronExact, const std::string PexsiOptionFile, double *&DM, double *&EDM, double &totalEnergyH, double &totalEnergyS, double &totalFreeEnergy, double &mu, double mu0)

Function Documentation

simplePEXSI()

int pexsi::simplePEXSI	(	MPI_Comm	comm_PEXSI,
		MPI_Comm	comm_2D,
		MPI_Group	group_2D,
		const int	blacs_ctxt,
		const int	size,
		const int	nblk,
		const int	nrow,
		const int	ncol,
		char	layout,
		double *	H,
		double *	S,
		const double	nElectronExact,
		const std::string	PexsiOptionFile,
		double *&	DM,
		double *&	EDM,
		double &	totalEnergyH,
		double &	totalEnergyS,
		double &	totalFreeEnergy,
		double &	mu,
		double	mu0
	)