#include <unrestrictedhartreefocksolver.h>

Inheritance diagram for UnrestrictedHartreeFockSolver:

Collaboration diagram for UnrestrictedHartreeFockSolver:

Public Member Functions
	UnrestrictedHartreeFockSolver (ElectronSystem *system)

virtual void	setup ()
	UnrestrictedHartreeFockSolver::setup sets up the necessary matrices. More...

virtual void	advance ()

virtual double	energy ()

virtual void	solve ()

const mat &	coeffcientMatrixUp () const

const mat &	coeffcientMatrixDown () const

const mat &	densityMatrixUp () const

const mat &	densityMatrixDown () const

void	setInitialCoefficientMatrices (const mat &up, const mat &down)

bool	isDiisEnabled () const

void	setDiisEnabled (bool isDiisEnabled)

int	diisSampleCount () const

void	setDiisSampleCount (int diisSampleCount)

int	diisStartingIteration () const

void	setDiisStartingIteration (int diisStartingIteration)

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

Definition at line 7 of file unrestrictedhartreefocksolver.h.

Constructor & Destructor Documentation

UnrestrictedHartreeFockSolver::UnrestrictedHartreeFockSolver ( ElectronSystem * system)

explicit

Definition at line 14 of file unrestrictedhartreefocksolver.cpp.

                                                                                    :
     HartreeFockSolver(system),
     m_initialCoefficientMatricesSetManually(false),
     m_diisSampleCount(10),
     m_diisStartingIteration(20),
     m_isDiisEnabled(true)
 {
 }

Member Function Documentation

void UnrestrictedHartreeFockSolver::advance ( )

virtual

Reimplemented from HartreeFockSolver.

Definition at line 119 of file unrestrictedhartreefocksolver.cpp.

                                             {
     HartreeFockSolver::advance();
     ElectronSystem* f = electronSystem();
     uint no = f->nBasisFunctions();
     uint nkUp = f->nParticlesUp();
     uint nkDn = f->nParticlesDown();
 
     mat &Fu = m_fockMatrixUp;
     mat &Fd = m_fockMatrixDown;
     mat &Cu = m_coefficientMatrixUp;
     mat &Cd = m_coefficientMatrixDown;
     vec &fockEnergiesUp = m_fockEnergiesUp;
     vec &fockEnergiesDn = m_fockEnergiesDown;
 
     const mat &V = transformationMatrix();
 
     mat FprimeUp = V.t() * Fu * V;
     mat FprimeDn = V.t() * Fd * V;
 
     mat CprimeUp;
     mat CprimeDn;
 
     eig_sym(fockEnergiesUp, CprimeUp, FprimeUp);
     eig_sym(fockEnergiesDn, CprimeDn, FprimeDn);
 
     if(nkUp > 0) {
         Cu = V*CprimeUp.submat(0, 0, no - 1, nkUp - 1);
     }
     if(nkDn > 0) {
         Cd = V*CprimeDn.submat(0, 0, no - 1, nkDn - 1);
     }
 
     normalizeCoefficientMatrix(f->nParticlesUp(), m_coefficientMatrixUp);
     normalizeCoefficientMatrix(f->nParticlesDown(), m_coefficientMatrixDown);
 
     setupDensityMatrices();
     setupFockMatrices();
 }

const mat & UnrestrictedHartreeFockSolver::coeffcientMatrixDown ( ) const

Definition at line 197 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_coefficientMatrixDown;
 }

const mat & UnrestrictedHartreeFockSolver::coeffcientMatrixUp ( ) const

Definition at line 192 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_coefficientMatrixUp;
 }

const mat & UnrestrictedHartreeFockSolver::densityMatrixDown ( ) const

Definition at line 207 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_densityMatrixDown;
 }

const mat & UnrestrictedHartreeFockSolver::densityMatrixUp ( ) const

Definition at line 202 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_densityMatrixUp;
 }

int UnrestrictedHartreeFockSolver::diisSampleCount ( ) const

Definition at line 291 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_diisSampleCount;
 }

int UnrestrictedHartreeFockSolver::diisStartingIteration ( ) const

Definition at line 281 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_diisStartingIteration;
 }

double UnrestrictedHartreeFockSolver::energy ( )

virtual

Implements HartreeFockSolver.

Definition at line 219 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_energyUHF;
 }

bool UnrestrictedHartreeFockSolver::isDiisEnabled ( ) const

Definition at line 301 of file unrestrictedhartreefocksolver.cpp.

 {
     return m_isDiisEnabled;
 }

void UnrestrictedHartreeFockSolver::setDiisEnabled ( bool isDiisEnabled)

Definition at line 306 of file unrestrictedhartreefocksolver.cpp.

 {
     m_isDiisEnabled = useDIIS;
 }

void UnrestrictedHartreeFockSolver::setDiisSampleCount ( int diisSampleCount)

Definition at line 296 of file unrestrictedhartreefocksolver.cpp.

 {
     m_diisSampleCount = diisIterationCount;
 }

void UnrestrictedHartreeFockSolver::setDiisStartingIteration ( int diisStartingIteration)

Definition at line 286 of file unrestrictedhartreefocksolver.cpp.

 {
     m_diisStartingIteration = diisStartingIteration;
 }

void UnrestrictedHartreeFockSolver::setInitialCoefficientMatrices	(	const mat &	up,
		const mat &	down
	)

Definition at line 212 of file unrestrictedhartreefocksolver.cpp.

 {
     m_initialCoefficientMatricesSetManually = true;
     m_initialCoefficientMatrixUp = up;
     m_initialCoefficientMatrixDown = down;
 }

void UnrestrictedHartreeFockSolver::setup ( )

virtual

UnrestrictedHartreeFockSolver::setup sets up the necessary matrices.

Reimplemented from HartreeFockSolver.

Definition at line 26 of file unrestrictedhartreefocksolver.cpp.

 {
     HartreeFockSolver::setup();
     resetCoefficientMatrices();
     resetFockMatrices();
     setupDensityMatrices();
     if(m_densityMatrixUp.n_rows > 0 && m_densityMatrixUp.n_cols > 1) {
         m_densityMatrixUp(0,1) = 0.1; // Added asymmetry between the spin up and spin down orbitals
     }
     setupFockMatrices();
 }

void UnrestrictedHartreeFockSolver::solve ( )

virtual

Reimplemented from HartreeFockSolver.

Definition at line 158 of file unrestrictedhartreefocksolver.cpp.

                                           {
     HartreeFockSolver::solve();
     for(int i = 0; i < nIterationsMax(); i++) {
         m_iterationsUsed = i + 1;
         vec previousFockEnergies = m_fockEnergiesUp;
         if(m_isDiisEnabled && i > m_diisStartingIteration) {
             performDIIS();
         }
         advance();
         if(i > 0) {
             double stdDeviation = sum(abs(m_fockEnergiesUp - previousFockEnergies)) / m_fockEnergiesUp.n_elem;
             if(stdDeviation < convergenceTreshold()) {
                 break;
             }
         }
     }
     calculateEnergy();
 }

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

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

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation