#include <pexsi_solver.h>

Collaboration diagram for pexsi::PEXSI_Solver:

Public Member Functions
void	prepare (const int blacs_text, const int nb, const int nrow, const int ncol, const double h, const double s, double &DM, double &EDM)

int	solve (double mu0)

const double	get_totalFreeEnergy () const

const double	get_totalEnergyH () const

const double	get_totalEnergyS () const

const double	get_mu () const

Static Public Attributes
static int	pexsi_npole
	Number of terms in the pole expansion.

static bool	pexsi_inertia
	Whether inertia counting is used at the very beginning.

static int	pexsi_nmax
	Maximum number of PEXSI iterations after each inertia counting procedure.

static bool	pexsi_comm
	Whether to construct PSelInv communication pattern.

static bool	pexsi_storage
	Whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices.

static int	pexsi_ordering
	Ordering strategy for factorization and selected inversion.

static int	pexsi_row_ordering
	row permutation strategy for factorization and selected inversion.

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

static bool	pexsi_symm
	Matrix structure.

static bool	pexsi_trans
	Transpose.

static int	pexsi_method
	The pole expansion method to be used.

static int	pexsi_nproc_pole
	The point parallelizaion of PEXSI.

static double	pexsi_temp
	Temperature, in the same unit as H.

static double	pexsi_gap
	Spectral gap. Note This can be set to be 0 in most cases.

static double	pexsi_delta_e
	An upper bound for the spectral radius of $S^{-1} H$ .

static double	pexsi_mu_lower
	Initial guess of lower bound for mu.

static double	pexsi_mu_upper
	Initial guess of upper bound for mu.

static double	pexsi_mu
	Initial guess for mu (for the solver) (AG)

static double	pexsi_mu_thr
	Stopping criterion in terms of the chemical potential for the inertia counting procedure.

static double	pexsi_mu_expand
	If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion.

static double	pexsi_mu_guard
	Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure.

static double	pexsi_elec_thr
	Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact.

static double	pexsi_zero_thr
	If the absolute value of CCS matrix element is less than this value, it will be considered as zero.

Private Attributes
int	blacs_text

int	nb

int	nrow

int	ncol

double *	h

double *	s

double *	DM

double *	EDM

double	totalEnergyH

double	totalEnergyS

double	totalFreeEnergy

double	mu

Member Function Documentation

◆ get_mu()

const double pexsi::PEXSI_Solver::get_mu ( ) const

◆ get_totalEnergyH()

const double pexsi::PEXSI_Solver::get_totalEnergyH ( ) const

◆ get_totalEnergyS()

const double pexsi::PEXSI_Solver::get_totalEnergyS ( ) const

◆ get_totalFreeEnergy()

const double pexsi::PEXSI_Solver::get_totalFreeEnergy ( ) const

◆ prepare()

void pexsi::PEXSI_Solver::prepare	(	const int	blacs_text,
		const int	nb,
		const int	nrow,
		const int	ncol,
		const double *	h,
		const double *	s,
		double *&	DM,
		double *&	EDM
	)

◆ solve()

int pexsi::PEXSI_Solver::solve ( double mu0 )

Member Data Documentation

◆ blacs_text

int pexsi::PEXSI_Solver::blacs_text

private

◆ DM

double* pexsi::PEXSI_Solver::DM

private

◆ EDM

double* pexsi::PEXSI_Solver::EDM

private

◆ h

double* pexsi::PEXSI_Solver::h

private

◆ mu

double pexsi::PEXSI_Solver::mu

private

◆ nb

int pexsi::PEXSI_Solver::nb

private

◆ ncol

int pexsi::PEXSI_Solver::ncol

private

◆ nrow

int pexsi::PEXSI_Solver::nrow

private

◆ pexsi_comm

bool pexsi::PEXSI_Solver::pexsi_comm

static

Whether to construct PSelInv communication pattern.

◆ pexsi_delta_e

double pexsi::PEXSI_Solver::pexsi_delta_e

static

An upper bound for the spectral radius of $S^{-1} H$ .

◆ pexsi_elec_thr

double pexsi::PEXSI_Solver::pexsi_elec_thr

static

Stopping criterion of the PEXSI iteration in terms of the number of electrons compared to numElectronExact.

◆ pexsi_gap

double pexsi::PEXSI_Solver::pexsi_gap

static

Spectral gap. Note This can be set to be 0 in most cases.

◆ pexsi_inertia

bool pexsi::PEXSI_Solver::pexsi_inertia

static

Whether inertia counting is used at the very beginning.

◆ pexsi_method

int pexsi::PEXSI_Solver::pexsi_method

static

The pole expansion method to be used.

= 1 : Cauchy Contour Integral method used.
= 2 : Moussa optimized method.

◆ pexsi_mu

double pexsi::PEXSI_Solver::pexsi_mu

static

Initial guess for mu (for the solver) (AG)

◆ pexsi_mu_expand

double pexsi::PEXSI_Solver::pexsi_mu_expand

static

If the chemical potential is not in the initial interval, the interval is expanded by muInertiaExpansion.

◆ pexsi_mu_guard

double pexsi::PEXSI_Solver::pexsi_mu_guard

static

Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure.

◆ pexsi_mu_lower

double pexsi::PEXSI_Solver::pexsi_mu_lower

static

Initial guess of lower bound for mu.

◆ pexsi_mu_thr

double pexsi::PEXSI_Solver::pexsi_mu_thr

static

Stopping criterion in terms of the chemical potential for the inertia counting procedure.

◆ pexsi_mu_upper

double pexsi::PEXSI_Solver::pexsi_mu_upper

static

Initial guess of upper bound for mu.

◆ pexsi_nmax

int pexsi::PEXSI_Solver::pexsi_nmax

static

Maximum number of PEXSI iterations after each inertia counting procedure.

◆ pexsi_npole

int pexsi::PEXSI_Solver::pexsi_npole

static

Number of terms in the pole expansion.

◆ pexsi_nproc

int pexsi::PEXSI_Solver::pexsi_nproc

static

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

◆ pexsi_nproc_pole

int pexsi::PEXSI_Solver::pexsi_nproc_pole

static

The point parallelizaion of PEXSI.

= 2 : Recommend two points parallelization

◆ pexsi_ordering

int pexsi::PEXSI_Solver::pexsi_ordering

static

Ordering strategy for factorization and selected inversion.

◆ pexsi_row_ordering

int pexsi::PEXSI_Solver::pexsi_row_ordering

static

row permutation strategy for factorization and selected inversion.

◆ pexsi_storage

bool pexsi::PEXSI_Solver::pexsi_storage

static

Whether to use symmetric storage space used by the Selected Inversion algorithm for symmetric matrices.

◆ pexsi_symm

bool pexsi::PEXSI_Solver::pexsi_symm

static

Matrix structure.

= 0 : Unsymmetric matrix
= 1 : Symmetric matrix (default).

◆ pexsi_temp

double pexsi::PEXSI_Solver::pexsi_temp

static

Temperature, in the same unit as H.

◆ pexsi_trans

bool pexsi::PEXSI_Solver::pexsi_trans

static

Transpose.

= 0 : Factor non transposed matrix (default).
= 1 : Factor transposed matrix.

◆ pexsi_zero_thr

double pexsi::PEXSI_Solver::pexsi_zero_thr

static

If the absolute value of CCS matrix element is less than this value, it will be considered as zero.

◆ s

double* pexsi::PEXSI_Solver::s

private

◆ totalEnergyH

double pexsi::PEXSI_Solver::totalEnergyH

private

◆ totalEnergyS

double pexsi::PEXSI_Solver::totalEnergyS

private

◆ totalFreeEnergy

double pexsi::PEXSI_Solver::totalFreeEnergy

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/module_pexsi/pexsi_solver.h

Public Member Functions

Static Public Attributes

Private Attributes

Member Function Documentation

◆ get_mu()

◆ get_totalEnergyH()

◆ get_totalEnergyS()

◆ get_totalFreeEnergy()

◆ prepare()

◆ solve()

Member Data Documentation

◆ blacs_text

◆ DM

◆ EDM

◆ h

◆ mu

◆ nb

◆ ncol

◆ nrow

◆ pexsi_comm

◆ pexsi_delta_e

◆ pexsi_elec_thr

◆ pexsi_gap

◆ pexsi_inertia

◆ pexsi_method

◆ pexsi_mu

◆ pexsi_mu_expand

◆ pexsi_mu_guard

◆ pexsi_mu_lower

◆ pexsi_mu_thr

◆ pexsi_mu_upper

◆ pexsi_nmax

◆ pexsi_npole

◆ pexsi_nproc

◆ pexsi_nproc_pole

◆ pexsi_ordering

◆ pexsi_row_ordering

◆ pexsi_storage

◆ pexsi_symm

◆ pexsi_temp

◆ pexsi_trans

◆ pexsi_zero_thr

◆ s

◆ totalEnergyH

◆ totalEnergyS

◆ totalFreeEnergy