A Class For Solving Chemistry Systems Based On Sparse Matrices. More...

Inheritance diagram for NTPoly::GeometryOptimization:

Static Public Member Functions
static void	PurificationExtrapolate (const DistributedSparseMatrix &PreviousDensity, const DistributedSparseMatrix &Overlap, int nel, DistributedSparseMatrix &NewDensity, const IterativeSolverParameters &solver_parameters)

static void	LowdinExtrapolate (const DistributedSparseMatrix &PreviousDensity, const DistributedSparseMatrix &OldOverlap, const DistributedSparseMatrix &NewOverlap, DistributedSparseMatrix &NewDensity, const IterativeSolverParameters &solver_parameters)

Additional Inherited Members
Static Protected Member Functions inherited from NTPoly::SolverBase
static const int *	GetIH (const DistributedSparseMatrix &dsm)

static int *	GetIH (DistributedSparseMatrix &dsm)

static const int *	GetIH (const IterativeSolverParameters &csp)

static int *	GetIH (IterativeSolverParameters &csp)

static const int *	GetIH (const FixedSolverParameters &csp)

static int *	GetIH (FixedSolverParameters &csp)

Detailed Description

A Class For Solving Chemistry Systems Based On Sparse Matrices.

Member Function Documentation

void NTPoly::GeometryOptimization::LowdinExtrapolate	(	const DistributedSparseMatrix &	PreviousDensity,
		const DistributedSparseMatrix &	OldOverlap,
		const DistributedSparseMatrix &	NewOverlap,
		DistributedSparseMatrix &	NewDensity,
		const IterativeSolverParameters &	solver_parameters
	)

static

Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [3] .

Parameters

PreviousDensity	to extrapolate from.
OldOverlap	the overlap matrix of the old geometry.
NewOverlap	the overlap matrix of the new geometry.
NewDensity	the extrapolated density.
solver_parameters	parameters for the solver

void NTPoly::GeometryOptimization::PurificationExtrapolate	(	const DistributedSparseMatrix &	PreviousDensity,
		const DistributedSparseMatrix &	Overlap,
		int	nel,
		DistributedSparseMatrix &	NewDensity,
		const IterativeSolverParameters &	solver_parameters
	)

static

Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [7] .

Parameters

PreviousDensity	to extrapolate from.
Overlap	the overlap matrix of the new geometry.
nel	the number of electrons.
NewDensity	the extrapolated density.
solver_parameters	parameters for the solver

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