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	ScaleAndFold (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, int nel, Matrix_ps &Density, double homo, double lumo, double &energy_value_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

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: [6]

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

ScaleAndFold()

void NTPoly::DensityMatrixSolvers::ScaleAndFold ( const Matrix_ps &  Hamiltonian, const Matrix_ps &  InverseSquareRoot, int  nel, Matrix_ps &  Density, double  homo, double  lumo, double &  energy_value_out, const SolverParameters &  solver_parameters  )

static

Compute the density matrix from a Hamiltonian using the Scale and Fold method. Based on the method of [5] . Note that for this method, you must provide the value of the homo and lumo gap. It is not necessary for these to be accurate, but give a conservative value.

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.
homo	A conservative estimate of the highest occupied eigenvalue.
lumo	A conservative estimate of the lowest unoccupied eigenvalue.
energy_value_out	the energy of the system (optional).
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/wddawson/Documents/NTPoly/NTPoly-Max/Source/CPlusPlus/DensityMatrixSolvers.h
• /Users/wddawson/Documents/NTPoly/NTPoly-Max/Source/CPlusPlus/DensityMatrixSolvers.cc