A Class For Solving Chemistry Systems Using the Fermi Operator Expansion. More...

Inheritance diagram for NTPoly::FermiOperator:

Static Public Member Functions
static void	ComputeDenseFOE (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, double trace, Matrix_ps &Density, double inv_temp, double &energy_value_out, double &chemical_potential_out, const SolverParameters &solver_parameters)

static void	WOM_GC (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, Matrix_ps &Density, double chemical_potential, double inv_temp, double &energy_value_out, const SolverParameters &solver_parameters)

static void	WOM_C (const Matrix_ps &Hamiltonian, const Matrix_ps &InverseSquareRoot, Matrix_ps &Density, double trace, double inv_temp, double &energy_value_out, const SolverParameters &solver_parameters)

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 Using the Fermi Operator Expansion.

Member Function Documentation

void NTPoly::FermiOperator::ComputeDenseFOE	(	const Matrix_ps &	Hamiltonian,
		const Matrix_ps &	InverseSquareRoot,
		double	trace,
		Matrix_ps &	Density,
		double	inv_temp,
		double &	energy_value_out,
		double &	chemical_potential_out,
		const SolverParameters &	solver_parameters
	)

static

Compute the density matrix using a dense solver.

Parameters

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

void NTPoly::FermiOperator::WOM_C	(	const Matrix_ps &	Hamiltonian,
		const Matrix_ps &	InverseSquareRoot,
		Matrix_ps &	Density,
		double	trace,
		double	inv_temp,
		double &	energy_value_out,
		const SolverParameters &	solver_parameters
	)

static

Compute the density matrix using wave operator minimization. Fixed number of electrons version.

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
Density	the density matrix computed by this routine.
trace	the target trace of the matrix.
inv_temp	the inverse temperature.
energy_value_out	the energy of the system.
solver_parameters	parameters for the solver

void NTPoly::FermiOperator::WOM_GC	(	const Matrix_ps &	Hamiltonian,
		const Matrix_ps &	InverseSquareRoot,
		Matrix_ps &	Density,
		double	chemical_potential,
		double	inv_temp,
		double &	energy_value_out,
		const SolverParameters &	solver_parameters
	)

static

Compute the density matrix using wave operator minimization. Fixed chemical potential version.

Parameters

Hamiltonian	the matrix to compute the corresponding density from.
InverseSquareRoot	of the overlap matrix.
Density	the density matrix computed by this routine.
chemical_potential	the chemical potential calculated.
inv_temp	the inverse temperature.
energy_value_out	the energy of the system.
solver_parameters	parameters for the solver

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