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Atomic-orbital Based Ab-initio Computation at UStc
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Namespaces | Functions
simple_pexsi.h File Reference
#include <mpi.h>
Include dependency graph for simple_pexsi.h:

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Namespaces

namespace  pexsi
 

Functions

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)