RestrictedHartreeFockSolver Class Reference

Solver for the Roothan equation. More...

#include <restrictedhartreefocksolver.h>

Inheritance diagram for RestrictedHartreeFockSolver:

Collaboration diagram for RestrictedHartreeFockSolver:

Public Member Functions
	RestrictedHartreeFockSolver (ElectronSystem *electronSystem)
virtual	~RestrictedHartreeFockSolver ()
virtual void	setup ()
virtual void	advance ()
virtual void	solve ()
virtual double	energy ()
const mat &	densityMatrix () const
const mat &	coefficientMatrix () const
void	setInitialCoefficientMatrix (const mat &coefficients)
Public Member Functions inherited from HartreeFockSolver
	HartreeFockSolver (ElectronSystem *electronSystem)
virtual	~HartreeFockSolver ()
void	setElectronSystem (ElectronSystem *electronSystem)
ElectronSystem *	electronSystem ()
double	convergenceTreshold () const
void	setConvergenceTreshold (double convergenceTreshold)
int	iterationsUsed () const
int	nIterationsMax () const
void	setNIterationsMax (int nIterationsMax)
const mat &	uncoupledMatrix () const
const mat &	overlapMatrix () const
const mat &	transformationMatrix () const
const field< mat > &	coupledMatrix () const
double	densityMixFactor () const
void	setDensityMixFactor (double densityMixFactor)

Additional Inherited Members
Public Attributes inherited from HartreeFockSolver
double	alpha [4]
Protected Member Functions inherited from HartreeFockSolver
void	setupIntegralMatrices ()
void	normalizeCoefficientMatrix (uint nParticles, mat &coefficientMatrix)
Protected Attributes inherited from HartreeFockSolver
int	m_iterationsUsed

Detailed Description

Solver for the Roothan equation.

Definition at line 7 of file restrictedhartreefocksolver.h.

Constructor & Destructor Documentation

RestrictedHartreeFockSolver::RestrictedHartreeFockSolver

(

ElectronSystem *

electronSystem)

Definition at line 10 of file restrictedhartreefocksolver.cpp.

                                                                                       :
    HartreeFockSolver(electronSystem),
    m_initialCoefficientMatrixSetManually(false)
{
}

RestrictedHartreeFockSolver::~RestrictedHartreeFockSolver ( )

virtual

Definition at line 16 of file restrictedhartreefocksolver.cpp.

{

}

Member Function Documentation

void RestrictedHartreeFockSolver::advance ( )

virtual

Reimplemented from HartreeFockSolver.

Definition at line 69 of file restrictedhartreefocksolver.cpp.

                                          {
    HartreeFockSolver::advance();
    ElectronSystem* f = electronSystem();
    uint no = f->nBasisFunctions();
    uint nk = f->nParticles() / 2;
    setupFockMatrix();

    const mat &V = transformationMatrix();

    const mat &F = m_fockMatrix;
    mat Fprime = V.t() * F * V;

    mat Cprime;
    eig_sym(m_fockEnergies, Cprime, Fprime);


    mat &C = m_coefficientMatrix;
    C = V*Cprime.submat(0, 0, no - 1, nk - 1);
    normalizeCoefficientMatrix(nk, C);

    setupDensityMatrix();

    double energy = 0;

    const mat& P = m_densityMatrix;
    const mat& h = uncoupledMatrix();
    for(uint p = 0; p < no; p++) {
        for(uint q = 0; q < no; q++) {
            energy += P(p,q) * h(p,q);
        }
    }

    for(uint p = 0; p < no; p++) {
        for(uint q = 0; q < no; q++) {
            for(uint r = 0; r < no; r++) {
                for(uint s = 0; s < no; s++) {
                    double Qtilde = coupledMatrixTilde(p, q, r, s);
                    energy += 0.25 * Qtilde * P(p,q) * P(s,r);
                }
            }
        }
    }
    energy += electronSystem()->additionalEnergyTerms();
    m_energy = energy;
}

const mat & RestrictedHartreeFockSolver::coefficientMatrix

(

)

const

Definition at line 141 of file restrictedhartreefocksolver.cpp.

{
    return m_coefficientMatrix;
}

const mat & RestrictedHartreeFockSolver::densityMatrix

(

)

const

Definition at line 136 of file restrictedhartreefocksolver.cpp.

{
    return m_densityMatrix;
}

double RestrictedHartreeFockSolver::energy ( )

virtual

Implements HartreeFockSolver.

Definition at line 131 of file restrictedhartreefocksolver.cpp.

{
    return m_energy;
}

void RestrictedHartreeFockSolver::setInitialCoefficientMatrix

(

const mat &

coefficients)

Definition at line 56 of file restrictedhartreefocksolver.cpp.

{
    m_initialCoefficientMatrixSetManually = true;
    m_initialCoefficientMatrix = coefficients;
}

void RestrictedHartreeFockSolver::setup ( )

virtual

Reimplemented from HartreeFockSolver.

Definition at line 62 of file restrictedhartreefocksolver.cpp.

                                        {
    HartreeFockSolver::setup();
    resetCoefficientMatrix();
    resetFockMatrix();
    setupDensityMatrix();
}

void RestrictedHartreeFockSolver::solve ( )

virtual

Reimplemented from HartreeFockSolver.

Definition at line 115 of file restrictedhartreefocksolver.cpp.

                                        {
    HartreeFockSolver::solve();
    for(int i = 0; i < nIterationsMax(); i++) {
        vec previousFockEnergies = m_fockEnergies;
        advance();
        if(i > 0) {
            double averageEnergyChange = sum(abs(m_fockEnergies - previousFockEnergies))
                    / m_fockEnergies.n_elem;
            if(averageEnergyChange < convergenceTreshold()) {
                m_iterationsUsed = i;
                break;
            }
        }
    }
}

---

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

• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/solvers/restrictedhartreefocksolver.h
• /home/svenni/Dropbox/projects/programming/hartree-fock/hartree-fock/src/solvers/restrictedhartreefocksolver.cpp