KNZincblendeParam.cpp

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#include "KNZincblendeParam.h"


CKNZincblendeParam::CKNZincblendeParam()
{
}


CKNZincblendeParam::~CKNZincblendeParam()
{
}

void CKNZincblendeParam::BuildZincblendParam(GEO_PARAMETER &parameter)
{
    BuildCoord();
    BuildBasisVector();
    BuildType1Bond();
    BuildType2Bond();
    BuildBondVector();
    BuildCrystalOriginalAxis();
    CalculateLatticeCoonstants(parameter);
}

void CKNZincblendeParam::BuildBasisVector()
{
    double                              parameterBuffer[4][3] = { { 0.5, 0.5, 0 },
                                                                    { 0.5, 0, 0.5 },
                                                                    { 0, 0.5, 0.5 },
                                                                    { 0, 0, 0 } };
    m_nBasisVectors = 4;
    BuildMatrix(3, 3, &m_matrixBasis_Vector, parameterBuffer);
}

void CKNZincblendeParam::BuildType2Bond()
{
    double                              parameterBuffer[4][3] = { { -1, -1, -1 },
                                                                    { -1, 1, 1 },
                                                                    { 1, -1, 1 },
                                                                    { 1, 1, -1 } };

    m_nAtomBonds = 4;
    BuildMatrix(4, 3, &m_matrixType2_Bond_Vector, parameterBuffer);
}

void CKNZincblendeParam::BuildType1Bond()
{
    double                              parameterBuffer[4][3] = { { 1, 1, 1 },
                                                                    { 1, -1, -1 },
                                                                    { -1, 1, -1 },
                                                                    { -1, -1, 1 } };

    BuildMatrix(4, 3, &m_matrixType1_Bond_Vector, parameterBuffer);
}

void CKNZincblendeParam::BuildBondVector()
{
    m_matrixBond_Vector.BuildMatrixFirst(8, 3);
    m_matrixBond_Vector.SetElement(0, 0, 0, 0, m_matrixType1_Bond_Vector.GetRowCount(), m_matrixType1_Bond_Vector.GetColumnCount(), m_matrixType1_Bond_Vector);
    m_matrixBond_Vector.SetElement(4, 0, 0, 0, m_matrixType2_Bond_Vector.GetRowCount(), m_matrixType2_Bond_Vector.GetColumnCount(), m_matrixType2_Bond_Vector);
    m_matrixBond_Vector.ScalarMultiple(0.25);
}

void CKNZincblendeParam::BuildCrystalOriginalAxis()
{
    double                              parameterBuffer[4][3] = { { 1, 0, 0 },
                                                                    { 0, 1, 0 },
                                                                    { 0, 0, 1 },
                                                                    { 0, 0, 0 } };
    
    BuildMatrix(3, 3, &m_matrixCrystal_Original_Axis, parameterBuffer);
}

void CKNZincblendeParam::CalculateLatticeCoonstants(GEO_PARAMETER &parameter)
{
    CKNComplex          ax, ay, az;
    CKNComplex          ax_square, ay_square, az_square;
    double              sqrt_real;

    
    ax = m_matrixCrystal_Original_Axis.GetElement(0, 0);
    ay = m_matrixCrystal_Original_Axis.GetElement(1, 1);
    az = m_matrixCrystal_Original_Axis.GetElement(2, 2);

    ax_square = ax * ax;
    ay_square = ay * ay;
    az_square = az * az;

    sqrt_real = sqrt(ax_square.GetRealNumber() + ay_square.GetRealNumber() + az_square.GetRealNumber());
    parameter.fL = ax_square.GetRealNumber() / sqrt_real;
    parameter.fM = ay_square.GetRealNumber() / sqrt_real;
    parameter.fN = az_square.GetRealNumber() / sqrt_real;
}

void CKNZincblendeParam::BuildCoord()
{
    double                              parameterBuffer[4][3] = { { 0, 0, 0 },
                                                                { 0.25, 0.25, 0.25},
                                                                { 0, 0, 0 },
                                                                { 0, 0, 0 }};
    BuildMatrix(2, 3, &m_matrixCoord, parameterBuffer);
}


void CKNZincblendeParam::BuildMatrix(int nRowCount, int nColumnCount, CKNMatrixOperation::CKNDMatrix *pMatrix, double parameterBuffer[4][3])
{ 
    int                                 i, j;
    CKNMatrixOperation::CKNVector       vectorTemp;

    pMatrix->BuildMatrixFirst(nRowCount, nColumnCount);
    vectorTemp.SetSize(nColumnCount);
    for (i = 0; i < nRowCount; i++)
    {
        for (j = 0; j < nColumnCount; j++)
        {
            vectorTemp.SetAt(j, parameterBuffer[i][j], 0);
        }
        pMatrix->SetRowElement(vectorTemp, i);
    }
}