PEXSI
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 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::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: