PEXSI
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PPEXSIOptions Struct Reference

Structure for the input parameters in DFT calculations. More...

#include <c_pexsi_interface.h>

Public Attributes

double temperature
 Temperature, in the same unit as H.
 
double gap
 Spectral gap. Note This can be set to be 0 in most cases.
 
double deltaE
 An upper bound for the spectral radius of \(S^{-1} H\).
 
int numPole
 Number of terms in the pole expansion.
 
int isInertiaCount
 Whether inertia counting is used at the very beginning.
 
int maxPEXSIIter
 Maximum number of PEXSI iterations after each inertia counting procedure.
 
double muMin0
 Initial guess of lower bound for mu.
 
double muMax0
 Initial guess of upper bound for mu.
 
double mu0
 Initial guess for mu (for the solver) (AG)
 
double muInertiaTolerance
 Stopping criterion in terms of the chemical potential for the inertia counting procedure.
 
double muInertiaExpansion
 If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion.
 
double muPEXSISafeGuard
 Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure.
 
double numElectronPEXSITolerance
 Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact.
 
int matrixType
 matrixType (global) Type of input H and S matrices. More...
 
int isSymbolicFactorize
 Whether to perform symbolic factorization.
 
int isConstructCommPattern
 Whether to construct PSelInv communication pattern.
 
int solver
 Solver used to do the factorization prior to the selected inversion. More...
 
int ordering
 Ordering strategy for factorization and selected inversion. More...
 
int rowOrdering
 row permutation strategy for factorization and selected inversion. More...
 
int npSymbFact
 Number of processors for PARMETIS/PT-SCOTCH. Only used if the ordering == 0.
 
int symmetric
 Matrix structure. More...
 
int transpose
 Transpose. More...
 
int verbosity
 The level of output information. More...
 

Detailed Description

Structure for the input parameters in DFT calculations.

Member Data Documentation

int PPEXSIOptions::matrixType

matrixType (global) Type of input H and S matrices.

  • = 0 : Real symmetric (default)
  • = 1 : General complex matrices (not implemented yet)
int PPEXSIOptions::ordering

Ordering strategy for factorization and selected inversion.

  • = 0 : Parallel ordering using ParMETIS/PT-SCOTCH (PARMETIS option in SuperLU_DIST).
  • = 1 : Sequential ordering using METIS (METIS_AT_PLUS_A option in SuperLU_DIST).
  • = 2 : Multiple minimum degree ordering (MMD_AT_PLUS_A option in SuperLU_DIST).
int PPEXSIOptions::rowOrdering

row permutation strategy for factorization and selected inversion.

  • = 0 : No row permutation (NOROWPERM option in SuperLU_DIST).
  • = 1 : Make diagonal entry larger than off diagonal ( LargeDiag option in SuperLU_DIST).
int PPEXSIOptions::solver

Solver used to do the factorization prior to the selected inversion.

  • = 0 : SuperLU_DIST.
  • = 1 : symPACK (For symmetric matrices only).
int PPEXSIOptions::symmetric

Matrix structure.

  • = 0 : Unsymmetric matrix
  • = 1 : Symmetric matrix (default).
int PPEXSIOptions::transpose

Transpose.

  • = 0 : Factor non transposed matrix (default).
  • = 1 : Factor transposed matrix.
int PPEXSIOptions::verbosity

The level of output information.

  • = 0 : No output.
  • = 1 : Basic output (default)
  • = 2 : Detailed output.

The documentation for this struct was generated from the following file: