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

Inheritance diagram for NTPoly::DensityMatrixSolvers:

Static Public Member Functions
static void	PM (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &energy_value_out, double &chemical_potential_out, const IterativeSolverParameters &solver_parameters)

static void	TRS2 (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &energy_value_out, double &chemical_potential_out, const IterativeSolverParameters &solver_parameters)

static void	TRS4 (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &energy_value_out, double &chemical_potential_out, const IterativeSolverParameters &solver_parameters)

static void	HPCP (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &energy_value_out, double &chemical_potential_out, 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::DensityMatrixSolvers::HPCP	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		double &	energy_value_out,
		double &	chemical_potential_out,
		const IterativeSolverParameters &	solver_parameters
	)

static

Compute the density matrix from a Hamiltonian using the HPCP method. Based on the algorithm presented in: [11]

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
nel	the number of electrons.
Density	the density matrix computed by this routine.
energy_value_out	the energy of the system (optional).
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

void NTPoly::DensityMatrixSolvers::PM	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		double &	energy_value_out,
		double &	chemical_potential_out,
		const IterativeSolverParameters &	solver_parameters
	)

static

Compute the density matrix from a Hamiltonian using the PM method. Based on the PM algorithm presented in [10]

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
nel	the number of electrons.
Density	the density matrix computed by this routine.
energy_value_out	the energy of the system (optional).
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

void NTPoly::DensityMatrixSolvers::TRS2	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		double &	energy_value_out,
		double &	chemical_potential_out,
		const IterativeSolverParameters &	solver_parameters
	)

static

Compute the density matrix from a Hamiltonian using the TRS2 method. Based on the TRS2 algorithm presented in: [8].

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
nel	the number of electrons.
Density	the density matrix computed by this routine.
energy_value_out	the energy of the system (optional).
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

void NTPoly::DensityMatrixSolvers::TRS4	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		double &	energy_value_out,
		double &	chemical_potential_out,
		const IterativeSolverParameters &	solver_parameters
	)

static

Compute the density matrix from a Hamiltonian using the TRS4 method. Based on the TRS4 algorithm presented in: [8] .

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
nel	the number of electrons.
Density	the density matrix computed by this routine.
energy_value_out	the energy of the system (optional).
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

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