Base class for the Hartree-Fock type solvers. More...

#include <hartreefocksolver.h>

Inheritance diagram for HartreeFockSolver:

Public Member Functions
	HartreeFockSolver (ElectronSystem *electronSystem)

virtual	~HartreeFockSolver ()

virtual void	setup ()

virtual void	advance ()

virtual void	solve ()

void	setElectronSystem (ElectronSystem *electronSystem)

ElectronSystem *	electronSystem ()

virtual double	energy ()=0

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)

Public Attributes
double	alpha [4]

Protected Member Functions
void	setupIntegralMatrices ()

void	normalizeCoefficientMatrix (uint nParticles, mat &coefficientMatrix)

Protected Attributes
int	m_iterationsUsed

Detailed Description

Base class for the Hartree-Fock type solvers.

Solver for the Pople-Nesbet equations.

Definition at line 11 of file hartreefocksolver.h.

Constructor & Destructor Documentation

HartreeFockSolver::HartreeFockSolver ( ElectronSystem * electronSystem)

explicit

Definition at line 17 of file hartreefocksolver.cpp.

                                                                   :
     m_electronSystem(basisFunction),
     m_convergenceTreshold(1e-8),
     m_nIterationsMax(1e3),
     m_densityMixFactor(0.5),
     m_hasBeenSetup(false)
 {
 }

HartreeFockSolver::~HartreeFockSolver ( )

virtual

Definition at line 26 of file hartreefocksolver.cpp.

 {
     cleanUpCoupledMatrix();
 }

Member Function Documentation

void HartreeFockSolver::advance ( )

virtual

Reimplemented in RestrictedHartreeFockSolver, and UnrestrictedHartreeFockSolver.

Definition at line 38 of file hartreefocksolver.cpp.

 {
     if(!m_hasBeenSetup) {
         setup();
     }
 }

double HartreeFockSolver::convergenceTreshold ( ) const

Definition at line 164 of file hartreefocksolver.cpp.

 {
     return m_convergenceTreshold;
 }

const field< mat > & HartreeFockSolver::coupledMatrix ( ) const

Definition at line 191 of file hartreefocksolver.cpp.

 {
     return m_coupledMatrix;
 }

double HartreeFockSolver::densityMixFactor ( ) const

Definition at line 211 of file hartreefocksolver.cpp.

 {
     return m_densityMixFactor;
 }

ElectronSystem * HartreeFockSolver::electronSystem ( )

Definition at line 178 of file hartreefocksolver.cpp.

                                                   {
     return m_electronSystem;
 }

virtual double HartreeFockSolver::energy ( )

pure virtual

Implemented in RestrictedHartreeFockSolver, and UnrestrictedHartreeFockSolver.

int HartreeFockSolver::iterationsUsed ( ) const

Definition at line 159 of file hartreefocksolver.cpp.

 {
     return m_iterationsUsed;
 }

int HartreeFockSolver::nIterationsMax ( ) const

Definition at line 196 of file hartreefocksolver.cpp.

 {
     return m_nIterationsMax;
 }

void HartreeFockSolver::normalizeCoefficientMatrix	(	uint	nParticles,
		mat &	coefficientMatrix
	)

protected

Definition at line 140 of file hartreefocksolver.cpp.

                                                                                          {
     ElectronSystem* f = m_electronSystem;
     uint no = f->nBasisFunctions();
     uint nk = nParticles;
 
     const mat& S = m_overlapMatrix;
     mat& C = coefficientMatrix;
 
     for(uint k = 0; k < nk; k++) {
         double factor = 0.0;
         for(uint p = 0; p < no; p++){
             for(uint q = 0; q < no; q++){
                 factor += C(p,k) * S(p,q) * C(q,k);
             }
         }
         C.col(k) = C.col(k) / sqrt(factor);
     }
 }

const mat & HartreeFockSolver::overlapMatrix ( ) const

Definition at line 182 of file hartreefocksolver.cpp.

                                                   {
     return m_overlapMatrix;
 }

void HartreeFockSolver::setConvergenceTreshold ( double convergenceTreshold)

Definition at line 169 of file hartreefocksolver.cpp.

 {
     m_convergenceTreshold = convergenceTreshold;
 }

void HartreeFockSolver::setDensityMixFactor ( double densityMixFactor)

Definition at line 216 of file hartreefocksolver.cpp.

 {
     m_densityMixFactor = densityMixFactor;
 }

void HartreeFockSolver::setElectronSystem ( ElectronSystem * electronSystem)

Definition at line 174 of file hartreefocksolver.cpp.

                                                                        {
     m_electronSystem = basisFunction;
 }

void HartreeFockSolver::setNIterationsMax ( int nIterationsMax)

Definition at line 201 of file hartreefocksolver.cpp.

 {
     m_nIterationsMax = nIterationsMax;
 }

void HartreeFockSolver::setup ( )

virtual

Reimplemented in RestrictedHartreeFockSolver, and UnrestrictedHartreeFockSolver.

Definition at line 31 of file hartreefocksolver.cpp.

 {
     allocateCoupledMatrix();
     setupIntegralMatrices();
     m_hasBeenSetup = true;
 }

void HartreeFockSolver::setupIntegralMatrices ( )

protected

Definition at line 52 of file hartreefocksolver.cpp.

 {
     setupUncoupledMatrix();
     setupOverlapMatrix();
     setupTransformationMatrix();
     setupCoupledMatrix();
 }

void HartreeFockSolver::solve ( )

virtual

Reimplemented in RestrictedHartreeFockSolver, and UnrestrictedHartreeFockSolver.

Definition at line 45 of file hartreefocksolver.cpp.

 {
     if(!m_hasBeenSetup) {
         setup();
     }
 }

const mat & HartreeFockSolver::transformationMatrix ( ) const

Definition at line 186 of file hartreefocksolver.cpp.

 {
     return m_transformationMatrix;
 }

const mat & HartreeFockSolver::uncoupledMatrix ( ) const

Definition at line 206 of file hartreefocksolver.cpp.

 {
     return m_uncoupledMatrix;
 }

Member Data Documentation

double HartreeFockSolver::alpha[4]

Definition at line 18 of file hartreefocksolver.h.

int HartreeFockSolver::m_iterationsUsed

protected

Definition at line 47 of file hartreefocksolver.h.

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

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

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation