kindfield/doc/hartreefocksolver_8h_source.html

#ifndef HARTREEFOCKSOLVER_H

#define HARTREEFOCKSOLVER_H


#include <armadillo>


using namespace arma;


// Forward declarations

class ElectronSystem;


class HartreeFockSolver

{

public:

    explicit HartreeFockSolver(ElectronSystem *electronSystem);


    virtual ~HartreeFockSolver();


    double alpha[4];


    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);


protected:

    void setupIntegralMatrices();

    void normalizeCoefficientMatrix(uint nParticles, mat &coefficientMatrix);

    int m_iterationsUsed;

private:

    void setupCoupledMatrix();

    void setupOverlapMatrix();

    void setupUncoupledMatrix();

    void cleanUpCoupledMatrix();

    void allocateCoupledMatrix();

    void setupTransformationMatrix();


    ElectronSystem *m_electronSystem;


    // Matrices

    mat m_uncoupledMatrix;

    mat m_overlapMatrix;

    mat m_transformationMatrix;

    field<mat> m_coupledMatrix;


    // Variables

    double *m_QData;

    double m_convergenceTreshold;

    double m_previousFockEnergyRMS;

    int m_nIterationsMax;

    double m_densityMixFactor;

    bool m_hasBeenSetup;

};


#endif // HARTREEFOCKSOLVER_H