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

#include <DensityMatrixSolvers.h>

Inheritance diagram for NTPoly::DensityMatrixSolvers:

Static Public Member Functions
static void	TRS2 (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, double &chemical_potential_out, const IterativeSolverParameters &solver_parameters)

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

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

static void	HPCPPlus (const DistributedSparseMatrix &Hamiltonian, const DistributedSparseMatrix &InverseSquareRoot, int nel, DistributedSparseMatrix &Density, 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

◆ HPCP()

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

static

Compute the density matrix from a Hamiltonian using the TDB method. Based on the algorithm presented in: Truflandier, Lionel A., Rivo M. Dianzinga, and David R. Bowler. "Communication: Generalized canonical purification for density matrix minimization." The Journal of chemical physics 144, no. 9 (2016): 091102

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.
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

◆ HPCPPlus()

void NTPoly::DensityMatrixSolvers::HPCPPlus	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		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: Truflandier, Lionel A., Rivo M. Dianzinga, and David R. Bowler. "Communication: Generalized canonical purification for density matrix minimization." The Journal of chemical physics 144, no. 9 (2016): 091102

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.
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

◆ TRS2()

void NTPoly::DensityMatrixSolvers::TRS2	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		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: Niklasson, Anders MN. "Expansion algorithm for the density matrix." Physical Review B 66, no. 15 (2002): 155115.

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.
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

◆ TRS4()

void NTPoly::DensityMatrixSolvers::TRS4	(	const DistributedSparseMatrix &	Hamiltonian,
		const DistributedSparseMatrix &	InverseSquareRoot,
		int	nel,
		DistributedSparseMatrix &	Density,
		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: Niklasson, Anders MN. "Expansion algorithm for the density matrix." Physical Review B 66, no. 15 (2002): 155115.

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.
chemical_potential_out	the chemical potential calculated.
solver_parameters	parameters for the solver

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

/Users/dawson/Documents/SparseMatrix/NTPoly/Source/CPlusPlus/DensityMatrixSolvers.h
/Users/dawson/Documents/SparseMatrix/NTPoly/Source/CPlusPlus/DensityMatrixSolvers.cc

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ HPCP()

◆ HPCPPlus()

◆ TRS2()

◆ TRS4()