A class for computing the density matrix based on minimization methods. More...

#include <MinimizerSolvers.h>

Inheritance diagram for NTPoly::MinimizerSolvers:

Static Public Member Functions
static void	ConjugateGradient (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 computing the density matrix based on minimization methods.

Member Function Documentation

◆ ConjugateGradient()

void NTPoly::MinimizerSolvers::ConjugateGradient	(	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 CG method. Based on two papers. The first by Scuseria: Millam, John M., and Gustavo E. Scuseria. "Linear scaling conjugate gradient density matrix search as an alternative to diagonalization for first principles electronic structure calculations." The Journal of chemical physics 106, no. 13 (1997): 5569-5577. The second one by Chalacombe: Challacombe, Matt. "A simplified density matrix minimization for linear scaling self-consistent field theory." The Journal of chemical physics 110, no. 5 (1999): 2332-2342.

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

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ ConjugateGradient()