HartreeSolver Class Reference

Solver using only a Hartree wave function. More...

#include <hartreesolver.h>

Public Member Functions
	HartreeSolver (ElectronSystem *basisFunction)
virtual	~HartreeSolver ()
void	reset ()
void	advance ()
void	setBasisFunction (ElectronSystem *basisFunction)
double	energy ()

Public Attributes
double	alpha [4]

Detailed Description

Solver using only a Hartree wave function.

Definition at line 11 of file hartreesolver.h.

Constructor & Destructor Documentation

HartreeSolver::HartreeSolver ( ElectronSystem *  basisFunction)

explicit

Definition at line 16 of file hartreesolver.cpp.

                                                          :
    m_basisFunction(basisFunction)
{
    cout << setprecision(20);
    allocateQMemory();
    reset();
}

HartreeSolver::~HartreeSolver ( )

virtual

Definition at line 24 of file hartreesolver.cpp.

{
    cleanUpQMemory();
}

Member Function Documentation

void HartreeSolver::advance

(

)

Definition at line 119 of file hartreesolver.cpp.

                            {
    normalizeCwithRegardsToS();
    setupF();

    vec s;
    mat U;
    eig_sym(s, U, S);

    mat V = U*diagmat(1.0/sqrt(s));

    F = V.t() * F * V;

    vec eps;
    mat Cmat;
    eig_sym(eps, Cmat, F);

    C = V*Cmat.col(0);
    normalizeCwithRegardsToS();

    double energy = 0;

    ElectronSystem* f = m_basisFunction;
    uint n = f->nBasisFunctions();

    for(uint p = 0; p < n; p++) {
        for(uint q = 0; q < n; q++) {
            energy += 2 * C(p) * C(q) * h(p,q);
        }
    }

    for(uint p = 0; p < n; p++) {
        for(uint q = 0; q < n; q++) {
            for(uint r = 0; r < n; r++) {
                for(uint s = 0; s < n; s++) {
                    energy += Q[p][r][q][s] * C(p) * C(q) * C(r) * C(s);
                }
            }
        }
    }
    m_energy = energy;
}

double HartreeSolver::energy ( )

inline

Definition at line 58 of file hartreesolver.h.

{
    return m_energy;
}

void HartreeSolver::reset

(

)

Definition at line 29 of file hartreesolver.cpp.

                          {
    setuph();
    setupS();
    setupQ();
    resetC();
}

void HartreeSolver::setBasisFunction ( ElectronSystem *  basisFunction)

inline

Definition at line 54 of file hartreesolver.h.

                                                                         {
    m_basisFunction = basisFunction;
}

Member Data Documentation

double HartreeSolver::alpha[4]

Definition at line 18 of file hartreesolver.h.

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

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