NTPoly::DensityMatrixSolvers Class Reference

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	PM (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)
static void	TRS2 (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)
static void	TRS4 (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)
static void	HPCP (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)
static void	DenseSolver (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)
static void	EnergyDensityMatrix (const Matrix_ps &Hamiltonian, const Matrix_ps &Density, Matrix_ps &EnergyDensity, double threshold=0.0)

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

Detailed Description

A Class For Solving Chemistry Systems Based On Sparse Matrices.

Member Function Documentation

DenseSolver()

void NTPoly::DensityMatrixSolvers::DenseSolver ( const Matrix_ps &  Hamiltonian, const Matrix_ps &  InverseSquareRoot, int  nel, Matrix_ps &  Density, double &  energy_value_out, double &  chemical_potential_out, const SolverParameters &  solver_parameters  )

static

Compute the density matrix of a system using the eigendecomposition. Based on the algorithm presented in: [5]

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

EnergyDensityMatrix()

void NTPoly::DensityMatrixSolvers::EnergyDensityMatrix ( const Matrix_ps &  Hamiltonian, const Matrix_ps &  Density, Matrix_ps &  EnergyDensity, double  threshold = 0.0  )

static

Compute the energy-weighted density matrix.

Parameters

Hamiltonian	the matrix to compute from.
Density	the density matrix.
EnergyDensity	the energy-weighted density matrix to compute.
threshold	for flushing small values to zero.

HPCP()

void NTPoly::DensityMatrixSolvers::HPCP ( const Matrix_ps &  Hamiltonian, const Matrix_ps &  InverseSquareRoot, int  nel, Matrix_ps &  Density, double &  energy_value_out, double &  chemical_potential_out, const SolverParameters &  solver_parameters  )

static

Compute the density matrix from a Hamiltonian using the HPCP method. Based on the algorithm presented in: [5]

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

PM()

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

static

Compute the density matrix from a Hamiltonian using the PM method. Based on the PM algorithm presented in [4]

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

TRS2()

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

static

Compute the density matrix from a Hamiltonian using the TRS2 method. Based on the TRS2 algorithm presented in: [3].

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

TRS4()

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

static

Compute the density matrix from a Hamiltonian using the TRS4 method. Based on the TRS4 algorithm presented in: [3] .

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

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

• /Users/dawson/Desktop/NTPoly/Source/CPlusPlus/DensityMatrixSolvers.h
• /Users/dawson/Desktop/NTPoly/Source/CPlusPlus/DensityMatrixSolvers.cc