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

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	ordering
	Ordering strategy for factorization and selected inversion. More...

int	npSymbFact
	Number of processors for PARMETIS/PT-SCOTCH. Only used if the ordering == 0.

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.

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::verbosity

The level of output information.

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