CKNHamiltonianBuilder Class Reference

This class includes functions for Hamiltonian building. More...

#include "KNHamiltonianBuilder.h"

Collaboration diagram for CKNHamiltonianBuilder:

Public Member Functions
	CKNHamiltonianBuilder ()
	~CKNHamiltonianBuilder ()

Static Public Member Functions
static bool	BuildHamiltonian (CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, LPNEIGHBOR_MAP_INFO lpMapInfo, CKNMatrixOperation::CKNCSR *pCSRResult, unsigned int fAtomStartID)
	Build Hamiltonian matrxi from mapinfo data. More...
static void	ResetPeriodicBinding (CKNMatrixOperation::CKNCSR *pResult, LPNEIGHBOR_MAP_INFO lpMapInfo)
	Reset Hamiltonian before applying phase. More...
static void	FinalizeMatrixBuffer ()
	Release all temporary buffer. More...

Static Private Member Functions
static void	BuildHccDiagonalFor10Band (CKNMatrixOperation::CKNVector *pVector, LPGEO_PARAMETER lpParameter)
	Build cation diagonal basic element. More...
static void	BuildHaaDiagonalFor10Band (CKNMatrixOperation::CKNVector *pVector, LPGEO_PARAMETER lpParameter)
	Build aion diagonal basic element. More...
static void	BuildHonsiteBasicMatrixFor10Band (CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteCation, LPGEO_PARAMETER lpParameter)
	Build aion and cation basic element. More...
static void	BuildOffsiteMatrixFor10Band (GEO_PARAMETER &parameter, CKNMatrixOperation::CKNDMatrix *pMatrixACNbr, MATERIAL_INDEX materialFrom, MATERIAL_INDEX materialDest, CKNGeometricAtom::ATOM_TYPE type)
	Build offdiable elements. More...
static bool	FillMatrixFor10Band (CKNMatrixOperation::CKNCSR *pResult, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, LPNEIGHBOR_MAP_INFO lpMapInfo)
	Fill Hamiltonian matrix. More...
static void	BuildACCANeighborFor10Band (CKNMatrixOperation::CKNDMatrix *pMatrixACNbr, CKNMatrixOperation::CKNDMatrix *pMatrixCANbr, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam)
	Build aion to cation, cation to aion direction calculation elements. More...
static void	InitMatirxsFor10BandFillMatrix (CKNMatrixOperation::CKNDMatrix *pMatrixTransAnion, CKNMatrixOperation::CKNDMatrix *pMatrixTransAnionTranspos, CKNMatrixOperation::CKNDMatrix *pMatrixTransCation, CKNMatrixOperation::CKNDMatrix *pMatrixTransCationTranspos, CKNMatrixOperation::CKNDMatrix *pMatrixTempSpinUp, CKNMatrixOperation::CKNDMatrix *pMatrixTempSpinUpResult, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteCation)
	Initializing matrix for 10 band basis Hamiltonian. More...
static void	RotateTransMatrixFor10Band ()
	Rotating 10 band basis anion and cation base matrix. More...
static void	InitTransMatrixFor10Band ()
	Initializing Trans matrix for 10 band basis Hamiltonian. More...

Static Private Attributes
static unsigned int	m_fAtomIDStartIndex = 0
	Start index of atom in shape, using in MPI running enviroment. More...
static unsigned int	m_nBandSize
	Band size 5, 10, 20. More...
static double	m_Trans_anion [4][4]
	Trans matrix for anion. More...
static double	m_Trans_cation [4][4]
	Trans matrix for cation. More...
static vector < CKNMatrixOperation::CKNDMatrix * >	m_vectMatrixNbr
	Hamiltonian offdiagonal elements. More...
static map< int, unsigned int >	m_mapMatrixIndex
	Hamiltonian offdiagonal elements mapper. More...

Detailed Description

This class includes functions for Hamiltonian building.

Date

25/July/2015

Author

Kyu Nam Cho(mysto.nosp@m.us@k.nosp@m.orea..nosp@m.ac.k.nosp@m.r), Hoon Ryu(elec1.nosp@m.020@.nosp@m.gmail.nosp@m..com)

Definition at line 23 of file KNHamiltonianBuilder.h.

Constructor & Destructor Documentation

CKNHamiltonianBuilder::CKNHamiltonianBuilder

(

)

Definition at line 25 of file KNHamiltonianBuilder.cpp.

{
}

CKNHamiltonianBuilder::~CKNHamiltonianBuilder

(

)

Definition at line 30 of file KNHamiltonianBuilder.cpp.

{
}

Member Function Documentation

void CKNHamiltonianBuilder::BuildACCANeighborFor10Band ( CKNMatrixOperation::CKNDMatrix *  pMatrixACNbr, CKNMatrixOperation::CKNDMatrix *  pMatrixCANbr, CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam  )

staticprivate

Build aion to cation, cation to aion direction calculation elements.

Parameters

[out]	pMatrixACNbr	Offdiagonal element of anion to ctaion compling
[out]	pMatrixCANbr	Offdiagonal element of ctaion to anion compling
	paramter	Geometric parameters
	lpParam	Input parameters parsing from command file

Definition at line 195 of file KNHamiltonianBuilder.cpp.

References CKNCommandFileParser::INPUT_CMD_PARAM::bNeedRotate, CKNMatrixOperation::CKNDMatrix::BuildMatrixFirst(), CKNGeometricShape::m_rotationMatrix, CKNMatrixOperation::MMMul(), CKNMatrixOperation::CKNDMatrix::SetElement(), and CKNMatrixOperation::CKNDMatrix::TrnasPos().

Referenced by FillMatrixFor10Band().

{
    int                                 i, j;
    CKNMatrixOperation::CKNDMatrix      matrixACNbr, matrixCANbr;
    double                              ac_nbr_100[4][3] = { { 0.25, 0.25, 0.25 },
                                                            { 0.25, -0.25, -0.25 },
                                                            { -0.25, 0.25, -0.25 },
                                                            { -0.25, -0.25, 0.25 } };

    double                              ca_nbr_100[4][3] = { { -0.25, -0.25, -0.25 },
                                                            { -0.25, 0.25, 0.25 },
                                                            { 0.25, -0.25, 0.25 },
                                                            { 0.25, 0.25, -0.25 } };
    matrixACNbr.BuildMatrixFirst(4, 3);
    matrixCANbr.BuildMatrixFirst(4, 3);

    for (i = 0; i < 4; i++)
    {
        for (j = 0; j < 3; j++)
        {
            matrixACNbr.SetElement(i, j, ac_nbr_100[i][j], 0);
            matrixCANbr.SetElement(i, j, ca_nbr_100[i][j], 0);
        }
    }

    if (lpParam->bNeedRotate)
    {
        matrixACNbr.TrnasPos();
        CKNMatrixOperation::MMMul(&CKNGeometricShape::m_rotationMatrix, &matrixACNbr, pMatrixACNbr);
        pMatrixACNbr->TrnasPos();

        matrixCANbr.TrnasPos();
        CKNMatrixOperation::MMMul(&CKNGeometricShape::m_rotationMatrix, &matrixCANbr, pMatrixCANbr);
        pMatrixCANbr->TrnasPos();
    }
    else
    {
        *pMatrixACNbr = matrixACNbr;
        *pMatrixCANbr = matrixCANbr;
    }

}

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void CKNHamiltonianBuilder::BuildHaaDiagonalFor10Band ( CKNMatrixOperation::CKNVector *  pVector, LPGEO_PARAMETER  lpParameter  )

staticprivate

Build aion diagonal basic element.

Parameters

[out]	pVector	Diagonal elements of Anion
	paramter	Geometric parameters

Definition at line 58 of file KNHamiltonianBuilder.cpp.

References GEO_PARAMETER::fEda, GEO_PARAMETER::fEpa, GEO_PARAMETER::fEsa, GEO_PARAMETER::fEstara, and CKNMatrixOperation::CKNVector::SetAt().

Referenced by BuildHonsiteBasicMatrixFor10Band().

{
    int                 i = 0;
    pVector->SetAt(i++, lpParameter->fEsa, 0);
    pVector->SetAt(i++, lpParameter->fEpa, 0);
    pVector->SetAt(i++, lpParameter->fEpa, 0);
    pVector->SetAt(i++, lpParameter->fEpa, 0);
    pVector->SetAt(i++, lpParameter->fEstara, 0);
    pVector->SetAt(i++, lpParameter->fEda, 0);
    pVector->SetAt(i++, lpParameter->fEda, 0);
    pVector->SetAt(i++, lpParameter->fEda, 0);
    pVector->SetAt(i++, lpParameter->fEda, 0);
    pVector->SetAt(i++, lpParameter->fEda, 0);
}

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bool CKNHamiltonianBuilder::BuildHamiltonian ( CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam, LPNEIGHBOR_MAP_INFO  lpMapInfo, CKNMatrixOperation::CKNCSR *  pCSRResult, unsigned int  fAtomStartID  )

static

Build Hamiltonian matrxi from mapinfo data.

Parameters

	lpParam	Input parameters parsing from command file
	lpMapInfo	Atom map information
[out]	CKNMatrixOperation	Empty CSR instance
	fAtomStartID	For MPI env., Setting start row index for current node

Returns

Operation success or not

Definition at line 245 of file KNHamiltonianBuilder.cpp.

References FillMatrixFor10Band(), NEIGHBOR_MAP_INFO::fItemCount, m_fAtomIDStartIndex, m_nBandSize, and CKNCommandFileParser::INPUT_CMD_PARAM::nBandSize.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

{
    bool                                bRtn = false;
    double                              nTotalAtomSize = 0;
    
    nTotalAtomSize = lpMapInfo->fItemCount;
    m_fAtomIDStartIndex = fAtomStartID;

    if (10 != lpParam->nBandSize && 20 != lpParam->nBandSize)
        m_nBandSize = 10;
    else
        m_nBandSize = lpParam->nBandSize;
    
    switch (m_nBandSize)
    {
    case 10:
        bRtn = FillMatrixFor10Band(pCSRResult, lpParam, lpMapInfo);
        break;
    case 20:
        break;
    }

    bRtn = true;
    return bRtn;
}

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void CKNHamiltonianBuilder::BuildHccDiagonalFor10Band ( CKNMatrixOperation::CKNVector *  pVector, LPGEO_PARAMETER  lpParameter  )

staticprivate

Build cation diagonal basic element.

Parameters

[out]	pVector	Diagonal elements of Cation
	paramter	Geometric parameters

Definition at line 39 of file KNHamiltonianBuilder.cpp.

References GEO_PARAMETER::fEdc, GEO_PARAMETER::fEpc, GEO_PARAMETER::fEsc, GEO_PARAMETER::fEstarc, and CKNMatrixOperation::CKNVector::SetAt().

Referenced by BuildHonsiteBasicMatrixFor10Band().

{
    int                 i = 0;
    pVector->SetAt(i++, lpParameter->fEsc, 0);
    pVector->SetAt(i++, lpParameter->fEpc, 0);
    pVector->SetAt(i++, lpParameter->fEpc, 0);
    pVector->SetAt(i++, lpParameter->fEpc, 0);
    pVector->SetAt(i++, lpParameter->fEstarc, 0);
    pVector->SetAt(i++, lpParameter->fEdc, 0);
    pVector->SetAt(i++, lpParameter->fEdc, 0);
    pVector->SetAt(i++, lpParameter->fEdc, 0);
    pVector->SetAt(i++, lpParameter->fEdc, 0);
    pVector->SetAt(i++, lpParameter->fEdc, 0);
}

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void CKNHamiltonianBuilder::BuildHonsiteBasicMatrixFor10Band ( CKNMatrixOperation::CKNDMatrix *  pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *  pMatrixHonsiteCation, LPGEO_PARAMETER  lpParameter  )

staticprivate

Build aion and cation basic element.

Parameters

[out]	pMatrixHonsiteAnion	Onsite matrix block for anion
[out]	pMatrixHonsiteCation	Onsite matrix block for cation
	lpParameter	Geometric parameters

Definition at line 78 of file KNHamiltonianBuilder.cpp.

References BuildHaaDiagonalFor10Band(), BuildHccDiagonalFor10Band(), CKNMatrixOperation::CKNVector::Finalize(), CKNMatrixOperation::CKNDMatrix::SetDiagonal(), and CKNMatrixOperation::CKNVector::SetSize().

Referenced by FillMatrixFor10Band().

{
    CKNMatrixOperation::CKNVector       vectorDiagonalTemp;

    vectorDiagonalTemp.SetSize(10);
    BuildHaaDiagonalFor10Band(&vectorDiagonalTemp, lpParameter);
    pMatrixHonsiteAnion->SetDiagonal(vectorDiagonalTemp);
    BuildHccDiagonalFor10Band(&vectorDiagonalTemp, lpParameter);
    pMatrixHonsiteCation->SetDiagonal(vectorDiagonalTemp);

    vectorDiagonalTemp.Finalize();
}

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void CKNHamiltonianBuilder::BuildOffsiteMatrixFor10Band ( GEO_PARAMETER &  parameter, CKNMatrixOperation::CKNDMatrix *  pMatrixACNbr, MATERIAL_INDEX  materialFrom, MATERIAL_INDEX  materialDest, CKNGeometricAtom::ATOM_TYPE  type  )

staticprivate

Build offdiable elements.

Parameters

parameter	Geometric parameters
pMatrixNbr1	Offdiagonal element for neighbor 1
pMatrixNbr2	Offdiagonal element for neighbor 2
pMatrixNbr3	Offdiagonal element for neighbor 3
pMatrixNbr4	Offdiagonal element for neighbor 4

Definition at line 98 of file KNHamiltonianBuilder.cpp.

References CKNGeometricAtom::A, CKNMaterialParam::BuildMaterialParam(), CKNMatrixOperation::CKNDMatrix::BuildMatrixFirst(), CKNTwoCenterl::BuildTwoCenterlParam(), CKNGeometricAtom::C, CKNMatrixOperation::CKNVector::Finalize(), GEO_PARAMETER::fL, GEO_PARAMETER::fM, GEO_PARAMETER::fN, GEO_PARAMETER::fVd1ad1c, GEO_PARAMETER::fVd1ad2c, GEO_PARAMETER::fVd1ad3c, GEO_PARAMETER::fVd1ad4c, GEO_PARAMETER::fVd1ad5c, GEO_PARAMETER::fVd1apxc, GEO_PARAMETER::fVd1apyc, GEO_PARAMETER::fVd1apzc, GEO_PARAMETER::fVd1asc, GEO_PARAMETER::fVd1astc, GEO_PARAMETER::fVd1cd1a, GEO_PARAMETER::fVd1cd2a, GEO_PARAMETER::fVd1cd3a, GEO_PARAMETER::fVd1cd4a, GEO_PARAMETER::fVd1cd5a, GEO_PARAMETER::fVd1cpxa, GEO_PARAMETER::fVd1cpya, GEO_PARAMETER::fVd1cpza, GEO_PARAMETER::fVd1csa, GEO_PARAMETER::fVd1csta, GEO_PARAMETER::fVd2ad1c, GEO_PARAMETER::fVd2ad2c, GEO_PARAMETER::fVd2ad3c, GEO_PARAMETER::fVd2ad4c, GEO_PARAMETER::fVd2ad5c, GEO_PARAMETER::fVd2apxc, GEO_PARAMETER::fVd2apyc, GEO_PARAMETER::fVd2apzc, GEO_PARAMETER::fVd2asc, GEO_PARAMETER::fVd2astc, GEO_PARAMETER::fVd2cd1a, GEO_PARAMETER::fVd2cd2a, GEO_PARAMETER::fVd2cd3a, GEO_PARAMETER::fVd2cd4a, GEO_PARAMETER::fVd2cd5a, GEO_PARAMETER::fVd2cpxa, GEO_PARAMETER::fVd2cpya, GEO_PARAMETER::fVd2cpza, GEO_PARAMETER::fVd2csa, GEO_PARAMETER::fVd2csta, GEO_PARAMETER::fVd3ad1c, GEO_PARAMETER::fVd3ad2c, GEO_PARAMETER::fVd3ad3c, GEO_PARAMETER::fVd3ad4c, GEO_PARAMETER::fVd3ad5c, GEO_PARAMETER::fVd3apxc, GEO_PARAMETER::fVd3apyc, GEO_PARAMETER::fVd3apzc, GEO_PARAMETER::fVd3asc, GEO_PARAMETER::fVd3astc, GEO_PARAMETER::fVd3cd1a, GEO_PARAMETER::fVd3cd2a, GEO_PARAMETER::fVd3cd3a, GEO_PARAMETER::fVd3cd4a, GEO_PARAMETER::fVd3cd5a, GEO_PARAMETER::fVd3cpxa, GEO_PARAMETER::fVd3cpya, GEO_PARAMETER::fVd3cpza, GEO_PARAMETER::fVd3csa, GEO_PARAMETER::fVd3csta, GEO_PARAMETER::fVd4ad1c, GEO_PARAMETER::fVd4ad2c, GEO_PARAMETER::fVd4ad3c, GEO_PARAMETER::fVd4ad4c, GEO_PARAMETER::fVd4ad5c, GEO_PARAMETER::fVd4apxc, GEO_PARAMETER::fVd4apyc, GEO_PARAMETER::fVd4apzc, GEO_PARAMETER::fVd4asc, GEO_PARAMETER::fVd4astc, GEO_PARAMETER::fVd4cd1a, GEO_PARAMETER::fVd4cd2a, GEO_PARAMETER::fVd4cd3a, GEO_PARAMETER::fVd4cd4a, GEO_PARAMETER::fVd4cd5a, GEO_PARAMETER::fVd4cpxa, GEO_PARAMETER::fVd4cpya, GEO_PARAMETER::fVd4cpza, GEO_PARAMETER::fVd4csa, GEO_PARAMETER::fVd4csta, GEO_PARAMETER::fVd5ad1c, GEO_PARAMETER::fVd5ad2c, GEO_PARAMETER::fVd5ad3c, GEO_PARAMETER::fVd5ad4c, GEO_PARAMETER::fVd5ad5c, GEO_PARAMETER::fVd5apxc, GEO_PARAMETER::fVd5apyc, GEO_PARAMETER::fVd5apzc, GEO_PARAMETER::fVd5asc, GEO_PARAMETER::fVd5astc, GEO_PARAMETER::fVd5cd1a, GEO_PARAMETER::fVd5cd2a, GEO_PARAMETER::fVd5cd3a, GEO_PARAMETER::fVd5cd4a, GEO_PARAMETER::fVd5cd5a, GEO_PARAMETER::fVd5cpxa, GEO_PARAMETER::fVd5cpya, GEO_PARAMETER::fVd5cpza, GEO_PARAMETER::fVd5csa, GEO_PARAMETER::fVd5csta, GEO_PARAMETER::fVpxad1c, GEO_PARAMETER::fVpxad2c, GEO_PARAMETER::fVpxad3c, GEO_PARAMETER::fVpxad4c, GEO_PARAMETER::fVpxad5c, GEO_PARAMETER::fVpxapxc, GEO_PARAMETER::fVpxapyc, GEO_PARAMETER::fVpxapzc, GEO_PARAMETER::fVpxasc, GEO_PARAMETER::fVpxastc, GEO_PARAMETER::fVpxcd1a, GEO_PARAMETER::fVpxcd2a, GEO_PARAMETER::fVpxcd3a, GEO_PARAMETER::fVpxcd4a, GEO_PARAMETER::fVpxcd5a, GEO_PARAMETER::fVpxcpxa, GEO_PARAMETER::fVpxcpya, GEO_PARAMETER::fVpxcpza, GEO_PARAMETER::fVpxcsa, GEO_PARAMETER::fVpxcsta, GEO_PARAMETER::fVpyad1c, GEO_PARAMETER::fVpyad2c, GEO_PARAMETER::fVpyad3c, GEO_PARAMETER::fVpyad4c, GEO_PARAMETER::fVpyad5c, GEO_PARAMETER::fVpyapxc, GEO_PARAMETER::fVpyapyc, GEO_PARAMETER::fVpyapzc, GEO_PARAMETER::fVpyasc, GEO_PARAMETER::fVpyastc, GEO_PARAMETER::fVpycd1a, GEO_PARAMETER::fVpycd2a, GEO_PARAMETER::fVpycd3a, GEO_PARAMETER::fVpycd4a, GEO_PARAMETER::fVpycd5a, GEO_PARAMETER::fVpycpxa, GEO_PARAMETER::fVpycpya, GEO_PARAMETER::fVpycpza, GEO_PARAMETER::fVpycsa, GEO_PARAMETER::fVpycsta, GEO_PARAMETER::fVpzad1c, GEO_PARAMETER::fVpzad2c, GEO_PARAMETER::fVpzad3c, GEO_PARAMETER::fVpzad4c, GEO_PARAMETER::fVpzad5c, GEO_PARAMETER::fVpzapxc, GEO_PARAMETER::fVpzapyc, GEO_PARAMETER::fVpzapzc, GEO_PARAMETER::fVpzasc, GEO_PARAMETER::fVpzastc, GEO_PARAMETER::fVpzcd1a, GEO_PARAMETER::fVpzcd2a, GEO_PARAMETER::fVpzcd3a, GEO_PARAMETER::fVpzcd4a, GEO_PARAMETER::fVpzcd5a, GEO_PARAMETER::fVpzcpxa, GEO_PARAMETER::fVpzcpya, GEO_PARAMETER::fVpzcpza, GEO_PARAMETER::fVpzcsa, GEO_PARAMETER::fVpzcsta, GEO_PARAMETER::fVsad1c, GEO_PARAMETER::fVsad2c, GEO_PARAMETER::fVsad3c, GEO_PARAMETER::fVsad4c, GEO_PARAMETER::fVsad5c, GEO_PARAMETER::fVsapxc, GEO_PARAMETER::fVsapyc, GEO_PARAMETER::fVsapzc, GEO_PARAMETER::fVsasc, GEO_PARAMETER::fVsastc, GEO_PARAMETER::fVscd1a, GEO_PARAMETER::fVscd2a, GEO_PARAMETER::fVscd3a, GEO_PARAMETER::fVscd4a, GEO_PARAMETER::fVscd5a, GEO_PARAMETER::fVscpxa, GEO_PARAMETER::fVscpya, GEO_PARAMETER::fVscpza, GEO_PARAMETER::fVscsa, GEO_PARAMETER::fVscsta, GEO_PARAMETER::fVstad1c, GEO_PARAMETER::fVstad2c, GEO_PARAMETER::fVstad3c, GEO_PARAMETER::fVstad4c, GEO_PARAMETER::fVstad5c, GEO_PARAMETER::fVstapxc, GEO_PARAMETER::fVstapyc, GEO_PARAMETER::fVstapzc, GEO_PARAMETER::fVstasc, GEO_PARAMETER::fVstastc, GEO_PARAMETER::fVstcd1a, GEO_PARAMETER::fVstcd2a, GEO_PARAMETER::fVstcd3a, GEO_PARAMETER::fVstcd4a, GEO_PARAMETER::fVstcd5a, GEO_PARAMETER::fVstcpxa, GEO_PARAMETER::fVstcpya, GEO_PARAMETER::fVstcpza, GEO_PARAMETER::fVstcsa, GEO_PARAMETER::fVstcsta, CKNMatrixOperation::CKNVector::GetAt(), CKNMatrixOperation::CKNVector::GetNorm(), CKNComplex::GetRealNumber(), CKNMatrixOperation::CKNDMatrix::GetRowByVector(), m_mapMatrixIndex, m_nBandSize, and m_vectMatrixNbr.

Referenced by FillMatrixFor10Band().

{
    CKNTwoCenterl                       twoCenterl;
    CKNMatrixOperation::CKNVector       vectorNbr;
    CKNMatrixOperation::CKNDMatrix      *pMatrixNbr[4];
    double                              fNormValue, fValueArray[10][10];
    int                                 i, j, k;
    GEO_PARAMETER                       parameterNeighbor;
    CKNMaterialParam                    materialParam;
    int                                 mapKey = materialFrom | materialDest;
    bool                                bRtn;

    if (CKNGeometricAtom::C == type)
        mapKey *= -1;

    if (m_mapMatrixIndex.find(mapKey) != m_mapMatrixIndex.end())
        return;

    for (i = 0; i < 4; ++i)
    {
        pMatrixNbr[i] = new CKNMatrixOperation::CKNDMatrix();
        pMatrixNbr[i]->BuildMatrixFirst(m_nBandSize, m_nBandSize);
    }
    
    parameterNeighbor = materialParam.BuildMaterialParam(materialFrom, materialDest, bRtn);
    
    switch (type)
    {
    case CKNGeometricAtom::A:
        for (i = 0; i < 4; i++)
        {
            pMatrixACNbr->GetRowByVector(i, &vectorNbr);
            fNormValue = vectorNbr.GetNorm();
            parameterNeighbor.fL = vectorNbr.GetAt(0).GetRealNumber() / fNormValue;
            parameterNeighbor.fM = vectorNbr.GetAt(1).GetRealNumber() / fNormValue;
            parameterNeighbor.fN = vectorNbr.GetAt(2).GetRealNumber() / fNormValue;
            twoCenterl.BuildTwoCenterlParam(parameterNeighbor, CKNGeometricAtom::A);

            fValueArray[0][0] = parameterNeighbor.fVsasc;  fValueArray[0][1] = parameterNeighbor.fVsapxc;  fValueArray[0][2] = parameterNeighbor.fVsapyc;  fValueArray[0][3] = parameterNeighbor.fVsapzc;  fValueArray[0][4] = parameterNeighbor.fVsastc;  fValueArray[0][5] = parameterNeighbor.fVsad1c;  fValueArray[0][6] = parameterNeighbor.fVsad2c;  fValueArray[0][7] = parameterNeighbor.fVsad3c;  fValueArray[0][8] = parameterNeighbor.fVsad4c;  fValueArray[0][9] = parameterNeighbor.fVsad5c;
            fValueArray[1][0] = parameterNeighbor.fVpxasc; fValueArray[1][1] = parameterNeighbor.fVpxapxc; fValueArray[1][2] = parameterNeighbor.fVpxapyc; fValueArray[1][3] = parameterNeighbor.fVpxapzc; fValueArray[1][4] = parameterNeighbor.fVpxastc; fValueArray[1][5] = parameterNeighbor.fVpxad1c; fValueArray[1][6] = parameterNeighbor.fVpxad2c; fValueArray[1][7] = parameterNeighbor.fVpxad3c; fValueArray[1][8] = parameterNeighbor.fVpxad4c; fValueArray[1][9] = parameterNeighbor.fVpxad5c;
            fValueArray[2][0] = parameterNeighbor.fVpyasc; fValueArray[2][1] = parameterNeighbor.fVpyapxc; fValueArray[2][2] = parameterNeighbor.fVpyapyc; fValueArray[2][3] = parameterNeighbor.fVpyapzc; fValueArray[2][4] = parameterNeighbor.fVpyastc; fValueArray[2][5] = parameterNeighbor.fVpyad1c; fValueArray[2][6] = parameterNeighbor.fVpyad2c; fValueArray[2][7] = parameterNeighbor.fVpyad3c; fValueArray[2][8] = parameterNeighbor.fVpyad4c; fValueArray[2][9] = parameterNeighbor.fVpyad5c;
            fValueArray[3][0] = parameterNeighbor.fVpzasc; fValueArray[3][1] = parameterNeighbor.fVpzapxc; fValueArray[3][2] = parameterNeighbor.fVpzapyc; fValueArray[3][3] = parameterNeighbor.fVpzapzc; fValueArray[3][4] = parameterNeighbor.fVpzastc; fValueArray[3][5] = parameterNeighbor.fVpzad1c; fValueArray[3][6] = parameterNeighbor.fVpzad2c; fValueArray[3][7] = parameterNeighbor.fVpzad3c; fValueArray[3][8] = parameterNeighbor.fVpzad4c; fValueArray[3][9] = parameterNeighbor.fVpzad5c;
            fValueArray[4][0] = parameterNeighbor.fVstasc; fValueArray[4][1] = parameterNeighbor.fVstapxc; fValueArray[4][2] = parameterNeighbor.fVstapyc; fValueArray[4][3] = parameterNeighbor.fVstapzc; fValueArray[4][4] = parameterNeighbor.fVstastc; fValueArray[4][5] = parameterNeighbor.fVstad1c; fValueArray[4][6] = parameterNeighbor.fVstad2c; fValueArray[4][7] = parameterNeighbor.fVstad3c; fValueArray[4][8] = parameterNeighbor.fVstad4c; fValueArray[4][9] = parameterNeighbor.fVstad5c;
            fValueArray[5][0] = parameterNeighbor.fVd1asc; fValueArray[5][1] = parameterNeighbor.fVd1apxc; fValueArray[5][2] = parameterNeighbor.fVd1apyc; fValueArray[5][3] = parameterNeighbor.fVd1apzc; fValueArray[5][4] = parameterNeighbor.fVd1astc; fValueArray[5][5] = parameterNeighbor.fVd1ad1c; fValueArray[5][6] = parameterNeighbor.fVd1ad2c; fValueArray[5][7] = parameterNeighbor.fVd1ad3c; fValueArray[5][8] = parameterNeighbor.fVd1ad4c; fValueArray[5][9] = parameterNeighbor.fVd1ad5c;
            fValueArray[6][0] = parameterNeighbor.fVd2asc; fValueArray[6][1] = parameterNeighbor.fVd2apxc; fValueArray[6][2] = parameterNeighbor.fVd2apyc; fValueArray[6][3] = parameterNeighbor.fVd2apzc; fValueArray[6][4] = parameterNeighbor.fVd2astc; fValueArray[6][5] = parameterNeighbor.fVd2ad1c; fValueArray[6][6] = parameterNeighbor.fVd2ad2c; fValueArray[6][7] = parameterNeighbor.fVd2ad3c; fValueArray[6][8] = parameterNeighbor.fVd2ad4c; fValueArray[6][9] = parameterNeighbor.fVd2ad5c;
            fValueArray[7][0] = parameterNeighbor.fVd3asc; fValueArray[7][1] = parameterNeighbor.fVd3apxc; fValueArray[7][2] = parameterNeighbor.fVd3apyc; fValueArray[7][3] = parameterNeighbor.fVd3apzc; fValueArray[7][4] = parameterNeighbor.fVd3astc; fValueArray[7][5] = parameterNeighbor.fVd3ad1c; fValueArray[7][6] = parameterNeighbor.fVd3ad2c; fValueArray[7][7] = parameterNeighbor.fVd3ad3c; fValueArray[7][8] = parameterNeighbor.fVd3ad4c; fValueArray[7][9] = parameterNeighbor.fVd3ad5c;
            fValueArray[8][0] = parameterNeighbor.fVd4asc; fValueArray[8][1] = parameterNeighbor.fVd4apxc; fValueArray[8][2] = parameterNeighbor.fVd4apyc; fValueArray[8][3] = parameterNeighbor.fVd4apzc; fValueArray[8][4] = parameterNeighbor.fVd4astc; fValueArray[8][5] = parameterNeighbor.fVd4ad1c; fValueArray[8][6] = parameterNeighbor.fVd4ad2c; fValueArray[8][7] = parameterNeighbor.fVd4ad3c; fValueArray[8][8] = parameterNeighbor.fVd4ad4c; fValueArray[8][9] = parameterNeighbor.fVd4ad5c;
            fValueArray[9][0] = parameterNeighbor.fVd5asc; fValueArray[9][1] = parameterNeighbor.fVd5apxc; fValueArray[9][2] = parameterNeighbor.fVd5apyc; fValueArray[9][3] = parameterNeighbor.fVd5apzc; fValueArray[9][4] = parameterNeighbor.fVd5astc; fValueArray[9][5] = parameterNeighbor.fVd5ad1c; fValueArray[9][6] = parameterNeighbor.fVd5ad2c; fValueArray[9][7] = parameterNeighbor.fVd5ad3c; fValueArray[9][8] = parameterNeighbor.fVd5ad4c; fValueArray[9][9] = parameterNeighbor.fVd5ad5c;

            for (j = 0; j < 10; j++)
                for (k = 0; k < 10; k++)
                    pMatrixNbr[i]->SetElement(j, k, fValueArray[j][k], 0);
        }
    
        break;
    case CKNGeometricAtom::C:
        for (i = 0; i < 4; i++)
        {
            pMatrixACNbr->GetRowByVector(i, &vectorNbr);
            fNormValue = vectorNbr.GetNorm();
            parameterNeighbor.fL = vectorNbr.GetAt(0).GetRealNumber() / fNormValue;
            parameterNeighbor.fM = vectorNbr.GetAt(1).GetRealNumber() / fNormValue;
            parameterNeighbor.fN = vectorNbr.GetAt(2).GetRealNumber() / fNormValue;
            twoCenterl.BuildTwoCenterlParam(parameterNeighbor, CKNGeometricAtom::C);

            fValueArray[0][0] = parameterNeighbor.fVscsa;  fValueArray[0][1] = parameterNeighbor.fVscpxa;  fValueArray[0][2] = parameterNeighbor.fVscpya;  fValueArray[0][3] = parameterNeighbor.fVscpza;  fValueArray[0][4] = parameterNeighbor.fVscsta;  fValueArray[0][5] = parameterNeighbor.fVscd1a;  fValueArray[0][6] = parameterNeighbor.fVscd2a;  fValueArray[0][7] = parameterNeighbor.fVscd3a;  fValueArray[0][8] = parameterNeighbor.fVscd4a;  fValueArray[0][9] = parameterNeighbor.fVscd5a;
            fValueArray[1][0] = parameterNeighbor.fVpxcsa; fValueArray[1][1] = parameterNeighbor.fVpxcpxa; fValueArray[1][2] = parameterNeighbor.fVpxcpya; fValueArray[1][3] = parameterNeighbor.fVpxcpza; fValueArray[1][4] = parameterNeighbor.fVpxcsta; fValueArray[1][5] = parameterNeighbor.fVpxcd1a; fValueArray[1][6] = parameterNeighbor.fVpxcd2a; fValueArray[1][7] = parameterNeighbor.fVpxcd3a; fValueArray[1][8] = parameterNeighbor.fVpxcd4a; fValueArray[1][9] = parameterNeighbor.fVpxcd5a;
            fValueArray[2][0] = parameterNeighbor.fVpycsa; fValueArray[2][1] = parameterNeighbor.fVpycpxa; fValueArray[2][2] = parameterNeighbor.fVpycpya; fValueArray[2][3] = parameterNeighbor.fVpycpza; fValueArray[2][4] = parameterNeighbor.fVpycsta; fValueArray[2][5] = parameterNeighbor.fVpycd1a; fValueArray[2][6] = parameterNeighbor.fVpycd2a; fValueArray[2][7] = parameterNeighbor.fVpycd3a; fValueArray[2][8] = parameterNeighbor.fVpycd4a; fValueArray[2][9] = parameterNeighbor.fVpycd5a;
            fValueArray[3][0] = parameterNeighbor.fVpzcsa; fValueArray[3][1] = parameterNeighbor.fVpzcpxa; fValueArray[3][2] = parameterNeighbor.fVpzcpya; fValueArray[3][3] = parameterNeighbor.fVpzcpza; fValueArray[3][4] = parameterNeighbor.fVpzcsta; fValueArray[3][5] = parameterNeighbor.fVpzcd1a; fValueArray[3][6] = parameterNeighbor.fVpzcd2a; fValueArray[3][7] = parameterNeighbor.fVpzcd3a; fValueArray[3][8] = parameterNeighbor.fVpzcd4a; fValueArray[3][9] = parameterNeighbor.fVpzcd5a;
            fValueArray[4][0] = parameterNeighbor.fVstcsa; fValueArray[4][1] = parameterNeighbor.fVstcpxa; fValueArray[4][2] = parameterNeighbor.fVstcpya; fValueArray[4][3] = parameterNeighbor.fVstcpza; fValueArray[4][4] = parameterNeighbor.fVstcsta; fValueArray[4][5] = parameterNeighbor.fVstcd1a; fValueArray[4][6] = parameterNeighbor.fVstcd2a; fValueArray[4][7] = parameterNeighbor.fVstcd3a; fValueArray[4][8] = parameterNeighbor.fVstcd4a; fValueArray[4][9] = parameterNeighbor.fVstcd5a;
            fValueArray[5][0] = parameterNeighbor.fVd1csa; fValueArray[5][1] = parameterNeighbor.fVd1cpxa; fValueArray[5][2] = parameterNeighbor.fVd1cpya; fValueArray[5][3] = parameterNeighbor.fVd1cpza; fValueArray[5][4] = parameterNeighbor.fVd1csta; fValueArray[5][5] = parameterNeighbor.fVd1cd1a; fValueArray[5][6] = parameterNeighbor.fVd1cd2a; fValueArray[5][7] = parameterNeighbor.fVd1cd3a; fValueArray[5][8] = parameterNeighbor.fVd1cd4a; fValueArray[5][9] = parameterNeighbor.fVd1cd5a;
            fValueArray[6][0] = parameterNeighbor.fVd2csa; fValueArray[6][1] = parameterNeighbor.fVd2cpxa; fValueArray[6][2] = parameterNeighbor.fVd2cpya; fValueArray[6][3] = parameterNeighbor.fVd2cpza; fValueArray[6][4] = parameterNeighbor.fVd2csta; fValueArray[6][5] = parameterNeighbor.fVd2cd1a; fValueArray[6][6] = parameterNeighbor.fVd2cd2a; fValueArray[6][7] = parameterNeighbor.fVd2cd3a; fValueArray[6][8] = parameterNeighbor.fVd2cd4a; fValueArray[6][9] = parameterNeighbor.fVd2cd5a;
            fValueArray[7][0] = parameterNeighbor.fVd3csa; fValueArray[7][1] = parameterNeighbor.fVd3cpxa; fValueArray[7][2] = parameterNeighbor.fVd3cpya; fValueArray[7][3] = parameterNeighbor.fVd3cpza; fValueArray[7][4] = parameterNeighbor.fVd3csta; fValueArray[7][5] = parameterNeighbor.fVd3cd1a; fValueArray[7][6] = parameterNeighbor.fVd3cd2a; fValueArray[7][7] = parameterNeighbor.fVd3cd3a; fValueArray[7][8] = parameterNeighbor.fVd3cd4a; fValueArray[7][9] = parameterNeighbor.fVd3cd5a;
            fValueArray[8][0] = parameterNeighbor.fVd4csa; fValueArray[8][1] = parameterNeighbor.fVd4cpxa; fValueArray[8][2] = parameterNeighbor.fVd4cpya; fValueArray[8][3] = parameterNeighbor.fVd4cpza; fValueArray[8][4] = parameterNeighbor.fVd4csta; fValueArray[8][5] = parameterNeighbor.fVd4cd1a; fValueArray[8][6] = parameterNeighbor.fVd4cd2a; fValueArray[8][7] = parameterNeighbor.fVd4cd3a; fValueArray[8][8] = parameterNeighbor.fVd4cd4a; fValueArray[8][9] = parameterNeighbor.fVd4cd5a;
            fValueArray[9][0] = parameterNeighbor.fVd5csa; fValueArray[9][1] = parameterNeighbor.fVd5cpxa; fValueArray[9][2] = parameterNeighbor.fVd5cpya; fValueArray[9][3] = parameterNeighbor.fVd5cpza; fValueArray[9][4] = parameterNeighbor.fVd5csta; fValueArray[9][5] = parameterNeighbor.fVd5cd1a; fValueArray[9][6] = parameterNeighbor.fVd5cd2a; fValueArray[9][7] = parameterNeighbor.fVd5cd3a; fValueArray[9][8] = parameterNeighbor.fVd5cd4a; fValueArray[9][9] = parameterNeighbor.fVd5cd5a;

            for (j = 0; j < 10; j++)
                for (k = 0; k < 10; k++)
                    pMatrixNbr[i]->SetElement(j, k, fValueArray[j][k], 0);
        }

        break;
    }

    m_mapMatrixIndex[mapKey] = (unsigned int)m_vectMatrixNbr.size();
    for (i = 0; i < 4; ++i)
        m_vectMatrixNbr.push_back(pMatrixNbr[i]);

    vectorNbr.Finalize();
}

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bool CKNHamiltonianBuilder::FillMatrixFor10Band ( CKNMatrixOperation::CKNCSR *  pResult, CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam, LPNEIGHBOR_MAP_INFO  lpMapInfo  )

staticprivate

Fill Hamiltonian matrix.

Parameters

[out]	CKNMatrixOperation	CSR instance
	lpParam	Input parameters parsing from command file
	lpMapInfo	Atom map information

Definition at line 276 of file KNHamiltonianBuilder.cpp.

References CKNGeometricAtom::A, ATOM_DEFAULT_INDEX, CKNCommandFileParser::INPUT_CMD_PARAM::bNeedRotate, BuildACCANeighborFor10Band(), BuildHonsiteBasicMatrixFor10Band(), CKNMaterialParam::BuildMaterialParam(), CKNMatrixOperation::CKNDMatrix::BuildMatrixFirst(), BuildOffsiteMatrixFor10Band(), CKNGeometricAtom::C, NEIGHBOR_MAP_INFO::fItemCount, CKNMatrixOperation::CKNDMatrix::GetElement(), CKNComplex::GetRealNumber(), CKNMatrixOperation::CKNDMatrix::GetSmallMatrix(), InitMatirxsFor10BandFillMatrix(), InitTransMatrixFor10Band(), m_fAtomIDStartIndex, m_mapMatrixIndex, m_vectMatrixNbr, CKNMatrixOperation::MMMul(), CKNMatrixOperation::FILL_MATRIX_DATA::nColumnIndex, NEIGHBOR_MAP_INFO::pAtomType, NEIGHBOR_MAP_INFO::pDomainMaterialNumber, NEIGHBOR_MAP_INFO::pfNeighbor, NEIGHBOR_MAP_INFO::pMaterialNumber, CKNMatrixOperation::FILL_MATRIX_DATA::pMatrix, NEIGHBOR_MAP_INFO::pNeighborMaterial, CKNMatrixOperation::CKNCSR::PushMatrixConcurrent(), RotateTransMatrixFor10Band(), CKNMatrixOperation::CKNDMatrix::ScalarDivision(), CKNMatrixOperation::CKNDMatrix::SetElement(), CKNComplex::SetRealNumber(), and CKNMatrixOperation::CKNDMatrix::TrnasPos().

Referenced by BuildHamiltonian().

{
    unsigned int                        i, j, nInsertColumn;
    const double                        fBondingE = 30.; //< %(eV)
    CKNMatrixOperation::CKNDMatrix      matrixTransAnion, matrixTransAnionTranspos;
    CKNMatrixOperation::CKNDMatrix      matrixTransCation, matrixTransCationTranspos;
    CKNMatrixOperation::CKNDMatrix      matrixTempSpinUp, matrixTempSpinUpResult, matrixTempSpinUpInterResult;
    CKNMatrixOperation::CKNDMatrix      *pMatrixHonsite = NULL;
    CKNMatrixOperation::CKNDMatrix      matrixNbr1Transpos, matrixNbr2Transpos, matrixNbr3Transpos, matrixNbr4Transpos;
    CKNMatrixOperation::CKNDMatrix      matrixHonsiteAnion, matrixHonsiteCation;
    CKNMatrixOperation::CKNDMatrix      matrixACNbr, matrixCANbr;
    CKNMaterialParam                    materialParam;
    GEO_PARAMETER                       parameter;
    bool                                bRtn = false;
    int                                 mapKey;

    BuildACCANeighborFor10Band(&matrixACNbr, &matrixCANbr, lpParam);

    InitTransMatrixFor10Band();
    if (lpParam->bNeedRotate)
        RotateTransMatrixFor10Band();
    
    InitMatirxsFor10BandFillMatrix(&matrixTransAnion, &matrixTransAnionTranspos, &matrixTransCation, &matrixTransCationTranspos, &matrixTempSpinUp, &matrixTempSpinUpResult, &matrixHonsiteAnion, &matrixHonsiteCation);
        
    for (i = 0; i < lpMapInfo->fItemCount; ++i)
    {
        CKNMatrixOperation::CKNDMatrix              matrixHonsitePassivated;
        CKNMatrixOperation::CKNDMatrix              *matrixTrans, *matrixTransTranspos;
        CKNComplex                                  tempNumber;
        double                                      fNeighborIndex[4];
        int                                         nMatrixIndex = 0;
        CKNMatrixOperation::FILL_MATRIX_DATA        elementData[5];

        parameter = materialParam.BuildMaterialParam(lpMapInfo->pDomainMaterialNumber[i], bRtn);

        if (false == bRtn)
            return bRtn;
        
        BuildHonsiteBasicMatrixFor10Band(&matrixHonsiteAnion, &matrixHonsiteCation, &parameter);
                
        for (j = 0; j < 4; ++j)
            fNeighborIndex[j] = lpMapInfo->pfNeighbor[j][i];

        if (CKNGeometricAtom::A == lpMapInfo->pAtomType[i])
        {
            pMatrixHonsite = &matrixHonsiteAnion;
            matrixTrans = &matrixTransAnion;
            matrixTransTranspos = &matrixTransAnionTranspos;
        }
        else
        {
            pMatrixHonsite = &matrixHonsiteCation;
            matrixTrans = &matrixTransCation;
            matrixTransTranspos = &matrixTransCationTranspos;
        }
        matrixHonsitePassivated = pMatrixHonsite;
        pMatrixHonsite = &matrixHonsitePassivated;

        for (j = 0; j < 4; j++)
        {
            if (ATOM_DEFAULT_INDEX == fNeighborIndex[j])
            {
                CKNMatrixOperation::CKNDMatrix              matrixSymetic;

                pMatrixHonsite->GetSmallMatrix(0, 0, 4, 4, &matrixTempSpinUp);

                CKNMatrixOperation::MMMul(matrixTrans, &matrixTempSpinUp, &matrixTempSpinUpInterResult);
                CKNMatrixOperation::MMMul(&matrixTempSpinUpInterResult, matrixTransTranspos, &matrixTempSpinUpResult);

                tempNumber = matrixTempSpinUpResult.GetElement(j, j);
                tempNumber.SetRealNumber(tempNumber.GetRealNumber() + fBondingE);
                matrixTempSpinUpResult.SetElement(j, j, tempNumber);

                CKNMatrixOperation::MMMul(matrixTransTranspos, &matrixTempSpinUpResult, &matrixTempSpinUpInterResult);
                CKNMatrixOperation::MMMul(&matrixTempSpinUpInterResult, matrixTrans, &matrixTempSpinUpResult);

                matrixSymetic.BuildMatrixFirst(4, 4);
                matrixSymetic = matrixTempSpinUpResult;
                matrixSymetic.TrnasPos();
                matrixSymetic += matrixTempSpinUpResult;
                matrixSymetic.ScalarDivision(2.0);

                pMatrixHonsite->SetElement(0, 0, 0, 0, 4, 4, matrixSymetic);

                elementData[j + 1].nColumnIndex = ATOM_DEFAULT_INDEX;
                elementData[j + 1].pMatrix = NULL;
            }
            else
            {
                switch (lpMapInfo->pAtomType[i])
                {
                case CKNGeometricAtom::A:
                    BuildOffsiteMatrixFor10Band(parameter, &matrixACNbr, lpMapInfo->pMaterialNumber[i], lpMapInfo->pNeighborMaterial[j][i], lpMapInfo->pAtomType[i]);
                    break;
                case CKNGeometricAtom::C:
                    BuildOffsiteMatrixFor10Band(parameter, &matrixCANbr, lpMapInfo->pMaterialNumber[i], lpMapInfo->pNeighborMaterial[j][i], lpMapInfo->pAtomType[i]);
                    break;
                }

                mapKey = lpMapInfo->pMaterialNumber[i] | lpMapInfo->pNeighborMaterial[j][i];
                if (CKNGeometricAtom::C == lpMapInfo->pAtomType[i])
                    mapKey *= -1;
                
                elementData[j + 1].nColumnIndex = (int)fNeighborIndex[j];
                elementData[j + 1].pMatrix = m_vectMatrixNbr[m_mapMatrixIndex[mapKey] + j];
            }
        }
#ifdef DISABLE_MPI_ROUTINE
        nInsertColumn = i;
#else //DISABLE_MPI_ROUTINE
        nInsertColumn = i + (unsigned int)m_fAtomIDStartIndex;
#endif //DISABLE_MPI_ROUTINE
        elementData[0].nColumnIndex = nInsertColumn;
        elementData[0].pMatrix = pMatrixHonsite;
        pResult->PushMatrixConcurrent(i, &elementData[0], false);
    }

    bRtn = true;
    return bRtn;
}

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void CKNHamiltonianBuilder::FinalizeMatrixBuffer ( )

static

Release all temporary buffer.

Definition at line 550 of file KNHamiltonianBuilder.cpp.

References m_mapMatrixIndex, and m_vectMatrixNbr.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

{
    CKNMatrixOperation::CKNDMatrix          *pMatrix = NULL;
    int                                     i;

    for (i = 0; i < m_vectMatrixNbr.size(); ++i)
    {
        pMatrix = m_vectMatrixNbr[i];
        delete pMatrix;
        pMatrix = NULL;
    }

    m_mapMatrixIndex.clear();
    m_vectMatrixNbr.clear();
}

void CKNHamiltonianBuilder::InitMatirxsFor10BandFillMatrix ( CKNMatrixOperation::CKNDMatrix *  pMatrixTransAnion, CKNMatrixOperation::CKNDMatrix *  pMatrixTransAnionTranspos, CKNMatrixOperation::CKNDMatrix *  pMatrixTransCation, CKNMatrixOperation::CKNDMatrix *  pMatrixTransCationTranspos, CKNMatrixOperation::CKNDMatrix *  pMatrixTempSpinUp, CKNMatrixOperation::CKNDMatrix *  pMatrixTempSpinUpResult, CKNMatrixOperation::CKNDMatrix *  pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *  pMatrixHonsiteCation  )

staticprivate

Initializing matrix for 10 band basis Hamiltonian.

Parameters

[out]	pMatrixTransAnion	Matrix for anion
[out]	pMatrixTransAnionTranspos	Transpos of Matrix for anion
[out]	pMatrixTransCation	Matrix for cation
[out]	pMatrixTransCationTranspos	Transpos of Matrix for cation
[out]	pMatrixTempSpinUp	Matrix for spin up
[out]	pMatrixTempSpinUpResult	Matrix for spin up result
[out]	pMatrixHonsiteAnion	Onsite matrix for anion
[out]	pMatrixHonsiteCation	Onsite matrix for cation

Definition at line 518 of file KNHamiltonianBuilder.cpp.

References CKNMatrixOperation::CKNDMatrix::BuildMatrixFirst(), m_mapMatrixIndex, m_nBandSize, m_Trans_anion, m_Trans_cation, m_vectMatrixNbr, and CKNMatrixOperation::CKNDMatrix::SetElement().

Referenced by FillMatrixFor10Band().

{
    unsigned int            i, j;

    pMatrixTransAnion->BuildMatrixFirst(4, 4);
    pMatrixTransAnionTranspos->BuildMatrixFirst(4, 4);

    pMatrixTransCation->BuildMatrixFirst(4, 4);
    pMatrixTransCationTranspos->BuildMatrixFirst(4, 4);

    pMatrixTempSpinUp->BuildMatrixFirst(4, 4);
    pMatrixTempSpinUpResult->BuildMatrixFirst(4, 4);

    pMatrixHonsiteAnion->BuildMatrixFirst(m_nBandSize, m_nBandSize);
    pMatrixHonsiteCation->BuildMatrixFirst(m_nBandSize, m_nBandSize);

    for (i = 0; i < 4; i++)
    {
        for (j = 0; j < 4; j++)
        {
            pMatrixTransAnion->SetElement(i, j, m_Trans_anion[i][j], 0);
            pMatrixTransAnionTranspos->SetElement(j, i, m_Trans_anion[i][j], 0);

            pMatrixTransCation->SetElement(i, j, m_Trans_cation[i][j], 0);
            pMatrixTransCationTranspos->SetElement(j, i, m_Trans_cation[i][j], 0);
        }
    }

    m_mapMatrixIndex.clear();
    m_vectMatrixNbr.clear();
}

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void CKNHamiltonianBuilder::InitTransMatrixFor10Band ( )

staticprivate

Initializing Trans matrix for 10 band basis Hamiltonian.

Definition at line 464 of file KNHamiltonianBuilder.cpp.

References m_Trans_anion, and m_Trans_cation.

Referenced by FillMatrixFor10Band().

{
    m_Trans_anion[0][0] = 1. / 2;
    m_Trans_anion[0][1] = 1. / 2;
    m_Trans_anion[0][2] = 1. / 2;
    m_Trans_anion[0][3] = 1. / 2;
    
    m_Trans_anion[1][0] = 1. / 2;
    m_Trans_anion[1][1] = 1. / 2;
    m_Trans_anion[1][2] = -1. / 2;
    m_Trans_anion[1][3] = -1. / 2;

    m_Trans_anion[2][0] = 1. / 2;
    m_Trans_anion[2][1] = -1. / 2;
    m_Trans_anion[2][2] = 1. / 2;
    m_Trans_anion[2][3] = -1. / 2;

    m_Trans_anion[3][0] = 1. / 2;
    m_Trans_anion[3][1] = -1. / 2;
    m_Trans_anion[3][2] = -1. / 2;
    m_Trans_anion[3][3] = 1. / 2;


    m_Trans_cation[0][0] = 1. / 2;
    m_Trans_cation[0][1] = -1. / 2;
    m_Trans_cation[0][2] = -1. / 2;
    m_Trans_cation[0][3] = -1. / 2;

    m_Trans_cation[1][0] = 1. / 2;
    m_Trans_cation[1][1] = -1. / 2;
    m_Trans_cation[1][2] = 1. / 2;
    m_Trans_cation[1][3] = 1. / 2;

    m_Trans_cation[2][0] = 1. / 2;
    m_Trans_cation[2][1] = 1. / 2;
    m_Trans_cation[2][2] = -1. / 2;
    m_Trans_cation[2][3] = 1. / 2;

    m_Trans_cation[3][0] = 1. / 2;
    m_Trans_cation[3][1] = 1. / 2;
    m_Trans_cation[3][2] = 1. / 2;
    m_Trans_cation[3][3] = -1. / 2;
}

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void CKNHamiltonianBuilder::ResetPeriodicBinding ( CKNMatrixOperation::CKNCSR *  pResult, LPNEIGHBOR_MAP_INFO  lpMapInfo  )

static

Reset Hamiltonian before applying phase.

Parameters

[out]	CKNMatrixOperation	CSR instance
	lpMapInfo	Atom map information

Definition at line 401 of file KNHamiltonianBuilder.cpp.

References ATOM_DEFAULT_INDEX, CKNGeometricAtom::C, NEIGHBOR_MAP_INFO::fItemCount, CKNMatrixOperation::CKNCSR::InsertMatrix(), m_mapMatrixIndex, m_nBandSize, m_vectMatrixNbr, NEIGHBOR_MAP_INFO::pAtomType, NEIGHBOR_MAP_INFO::pbPeriodicCondition, NEIGHBOR_MAP_INFO::pfNeighbor, NEIGHBOR_MAP_INFO::pMaterialNumber, and NEIGHBOR_MAP_INFO::pNeighborMaterial.

Referenced by CKNTBMS_Solver::Launching_TBMS_Solver().

{
    int                                 i, j;;
    double                              fNeighborIndex[4];
    bool                                bPeriodic[4];
    int                                 mapKey;

    for (i = 0; i < lpMapInfo->fItemCount; i++)
    {
        int                 nMatrixIndex = 0;

        for (j = 0; j < 4; ++j)
        {
            fNeighborIndex[j] = lpMapInfo->pfNeighbor[j][i];
            bPeriodic[j] = lpMapInfo->pbPeriodicCondition[j][i];
        }

        for (j = 0; j < 4; j++)
        {
            if (ATOM_DEFAULT_INDEX != fNeighborIndex[j] && false != bPeriodic[j])
            {
                mapKey = lpMapInfo->pMaterialNumber[i] | lpMapInfo->pNeighborMaterial[j][i];
                if (CKNGeometricAtom::C == lpMapInfo->pAtomType[i])
                    mapKey *= -1;

                pResult->InsertMatrix(i * m_nBandSize, (unsigned int)fNeighborIndex[j] * m_nBandSize, 0, 0, m_nBandSize, m_nBandSize, m_vectMatrixNbr[m_mapMatrixIndex[mapKey] + j], true);
            }
        }
    }
}

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void CKNHamiltonianBuilder::RotateTransMatrixFor10Band ( )

staticprivate

Rotating 10 band basis anion and cation base matrix.

Definition at line 432 of file KNHamiltonianBuilder.cpp.

References CKNMatrixOperation::CKNVector::GetAt(), CKNComplex::GetRealNumber(), CKNGeometricShape::m_rotationMatrix, m_Trans_anion, m_Trans_cation, CKNMatrixOperation::MVMul(), CKNMatrixOperation::CKNVector::SetAt(), and CKNMatrixOperation::CKNVector::SetSize().

Referenced by FillMatrixFor10Band().

{
    CKNMatrixOperation::CKNVector       Vector, Result;
    CKNMatrixOperation::CKNDMatrix      matrixRotate;
    int                                 i, j;

    Vector.SetSize(3);
    Result.SetSize(3);

    for (i = 0; i < 4; ++i)
    {
        for (j = 0; j < 3; ++j)
            Vector.SetAt(j, m_Trans_anion[i][j + 1], 0);

        CKNMatrixOperation::MVMul(&CKNGeometricShape::m_rotationMatrix, &Vector, &Result);

        for (j = 0; j < 3; ++j)
            m_Trans_anion[i][j + 1] = Result.GetAt(j).GetRealNumber();
    }

    for (i = 0; i < 4; ++i)
    {
        for (j = 0; j < 3; ++j)
            Vector.SetAt(j, m_Trans_cation[i][j + 1], 0);

        CKNMatrixOperation::MVMul(&CKNGeometricShape::m_rotationMatrix, &Vector, &Result);

        for (j = 0; j < 3; ++j)
            m_Trans_cation[i][j + 1] = Result.GetAt(j).GetRealNumber();
    }
}

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Member Data Documentation

unsigned int CKNHamiltonianBuilder::m_fAtomIDStartIndex = 0

staticprivate

Start index of atom in shape, using in MPI running enviroment.

Definition at line 43 of file KNHamiltonianBuilder.h.

Referenced by BuildHamiltonian(), and FillMatrixFor10Band().

map< int, unsigned int > CKNHamiltonianBuilder::m_mapMatrixIndex

staticprivate

Hamiltonian offdiagonal elements mapper.

Definition at line 50 of file KNHamiltonianBuilder.h.

Referenced by BuildOffsiteMatrixFor10Band(), FillMatrixFor10Band(), FinalizeMatrixBuffer(), InitMatirxsFor10BandFillMatrix(), and ResetPeriodicBinding().

unsigned int CKNHamiltonianBuilder::m_nBandSize

staticprivate

Band size 5, 10, 20.

Definition at line 44 of file KNHamiltonianBuilder.h.

Referenced by BuildHamiltonian(), BuildOffsiteMatrixFor10Band(), InitMatirxsFor10BandFillMatrix(), and ResetPeriodicBinding().

double CKNHamiltonianBuilder::m_Trans_anion

staticprivate

Initial value:

= { { 1. / 2, 1. / 2, 1. / 2, 1. / 2 },
                                                        { 1. / 2, 1. / 2, -1. / 2, -1. / 2 },
                                                        { 1. / 2, -1. / 2, 1. / 2, -1. / 2 },
                                                        { 1. / 2, -1. / 2, -1. / 2, 1. / 2 } }

Trans matrix for anion.

Definition at line 45 of file KNHamiltonianBuilder.h.

Referenced by InitMatirxsFor10BandFillMatrix(), InitTransMatrixFor10Band(), and RotateTransMatrixFor10Band().

double CKNHamiltonianBuilder::m_Trans_cation

staticprivate

Initial value:

= { { 1. / 2, -1. / 2, -1. / 2, -1. / 2 },
                                                        { 1. / 2, -1. / 2, 1. / 2, 1. / 2 },
                                                        { 1. / 2, 1. / 2, -1. / 2, 1. / 2 },
                                                        { 1. / 2, 1. / 2, 1. / 2, -1. / 2 } }

Trans matrix for cation.

Definition at line 46 of file KNHamiltonianBuilder.h.

Referenced by InitMatirxsFor10BandFillMatrix(), InitTransMatrixFor10Band(), and RotateTransMatrixFor10Band().

vector< CKNMatrixOperation::CKNDMatrix * > CKNHamiltonianBuilder::m_vectMatrixNbr

staticprivate

Hamiltonian offdiagonal elements.

Definition at line 49 of file KNHamiltonianBuilder.h.

Referenced by BuildOffsiteMatrixFor10Band(), FillMatrixFor10Band(), FinalizeMatrixBuffer(), InitMatirxsFor10BandFillMatrix(), and ResetPeriodicBinding().

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

• D:/For Doxygen/KNHamiltonianBuilder.h
• D:/For Doxygen/KNHamiltonianBuilder.cpp