CKNTBMS_Solver Class Reference

This class for launching calculation module. More...

#include "KNTBMS_Solver.h"

Collaboration diagram for CKNTBMS_Solver:

Public Member Functions
	CKNTBMS_Solver ()
	~CKNTBMS_Solver ()

Static Public Member Functions
static unsigned int	Launching_TBMS_Solver (char *pszInputCommnadFileName, bool bMPI, bool bShowMsg, bool bRemovePrevResult=true)
	Launching Geomentric construction and Lancsoz method. More...

Static Private Member Functions
static void	getCurrentTime (char *pszBuffer)
	Get Current time from system. More...
static bool	InitMPIEnv (bool &bMPI, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam)
	Initialization of MPI environment. More...
static void	FinalEvn (CKNMatrixOperation::CKNCSR *lpResult, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3], NEIGHBOR_MAP_INFO *lpMapInfo, CKNGeometricShape *pGeometricShape, bool bMPI)
	Finalization of enviroment and variables. More...
static void	GetKValues (CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3])
	Calculate K value with K points. More...
static CKNMatrixOperation::CKNCSR *	AllocateCSR (unsigned int &nRtn, NEIGHBOR_MAP_INFO *lpMapInfo, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, CKNGeometricShape *pGeometricShape, bool bMPI)
	Allocating CSR memory sapce. More...
static void	ApplyPhPotential (double *impurity_position, CKNMatrixOperation::CKNCSR *matrix, NEIGHBOR_MAP_INFO mapInfo, bool bUseSplitVector)
	Applying impurity potential. More...

Detailed Description

This class for launching calculation module.

Date

10/Jan/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 20 of file KNTBMS_Solver.h.

Constructor & Destructor Documentation

CKNTBMS_Solver::CKNTBMS_Solver

(

)

CKNTBMS_Solver::~CKNTBMS_Solver

(

)

Member Function Documentation

CKNMatrixOperation::CKNCSR * CKNTBMS_Solver::AllocateCSR ( unsigned int &  nRtn, NEIGHBOR_MAP_INFO *  lpMapInfo, CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam, CKNGeometricShape *  pGeometricShape, bool  bMPI  )

staticprivate

Allocating CSR memory sapce.

Parameters

nRtn[out]	Operation result
lpMapInfo	Structure that include atom map
lpParam	Strcuture that include options parameter for program launching
pGeometricShape	Class that include shape information
bMPI	Running with MPI enviroment or not

Definition at line 128 of file KNTBMS_Solver.cpp.

References CKNMatrixOperation::CKNCSR::BuildDataBuffer(), ERROR_MALLOC, NEIGHBOR_MAP_INFO::fItemCount, CKNGeometricShape::GetAtomStartID(), CKNGeometricShape::GetTotalAtomCount(), CKNMPIManager::InitCommunicationBufferMetric(), CKNMPIManager::LoadBlancing(), CKNCommandFileParser::INPUT_CMD_PARAM::nMatrixDemension, CKNMatrixOperation::CKNCSR::SetColumnCount(), CKNMatrixOperation::CKNCSR::SetFirstRowIndex(), and CKNMatrixOperation::CKNCSR::SetRowCount().

Referenced by Launching_TBMS_Solver().

{
    unsigned int                    nRowCount, nColumnCount;
    CKNMatrixOperation::CKNCSR      *pResult = NULL;

    pResult = new CKNMatrixOperation::CKNCSR();
    if (NULL == pResult)
        throw ERROR_MALLOC;

    nRowCount = (unsigned int)lpMapInfo->fItemCount * 10;
    nColumnCount = (unsigned int)lpMapInfo->fItemCount * 10;
    
    if (bMPI)
    {
        nColumnCount = (unsigned int)pGeometricShape->GetTotalAtomCount() * 10;
        CKNMPIManager::LoadBlancing(nRowCount);
        CKNMPIManager::InitCommunicationBufferMetric();
    }

    lpParam->nMatrixDemension = nColumnCount;
        
    pResult->SetRowCount(nRowCount);
    pResult->SetColumnCount(nColumnCount);
    pResult->BuildDataBuffer();
    pResult->SetFirstRowIndex(pGeometricShape->GetAtomStartID()*10);

    return pResult;
}

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void CKNTBMS_Solver::ApplyPhPotential ( double *  impurity_position, CKNMatrixOperation::CKNCSR *  matrix, NEIGHBOR_MAP_INFO  mapInfo, bool  bUseSplitVector  )

staticprivate

Applying impurity potential.

Parameters

impurity_position	Impurity position with double buffer
matrix	Target matrix
mapInfo	Atom map information
bUseSplitVector	Operation in MPI environment or not

Definition at line 437 of file KNTBMS_Solver.cpp.

References CKNMatrixOperation::CKNCSR::DiagonalOperation(), NEIGHBOR_MAP_INFO::fItemCount, CKNMPIManager::IsRootRank(), NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, NEIGHBOR_MAP_INFO::pfZ_Coordination, CKNMatrixOperation::CKNCSR::PLUS, CKNMatrixOperation::CKNVector::SetAt(), CKNComplex::SetRealNumber(), CKNMatrixOperation::CKNVector::SetSize(), and CKNIPCCUtility::ShowMsg().

{
    CKNMatrixOperation::CKNVector potential;
    CKNComplex curval;
    potential.SetSize((unsigned int)mapInfo.fItemCount);
    double inveps = 1.0 / 11.9;
    double esqr = 1.4399766;
    double myx, myy, myz, distance;

    for (unsigned int i = 0; i < (unsigned int)mapInfo.fItemCount; i++)
    {
            myx = (mapInfo.pfX_Coordination[i] - impurity_position[0]);
            myy = (mapInfo.pfY_Coordination[i] - impurity_position[1]);
            myz = (mapInfo.pfZ_Coordination[i] - impurity_position[2]);
            
            distance = sqrt(myx*myx + myy*myy + myz*myz);
            
            if (distance < 1.0e-5)
                    curval.SetRealNumber(-3.782);
            else
                    curval.SetRealNumber(-inveps*esqr / distance);
            potential.SetAt(i, curval);
    }

    matrix->DiagonalOperation(&potential, CKNMatrixOperation::CKNCSR::PLUS, bUseSplitVector);

    if( CKNMPIManager::IsRootRank() )
        CKNIPCCUtility::ShowMsg("-Phospher potential plungged\n");
}

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void CKNTBMS_Solver::FinalEvn ( CKNMatrixOperation::CKNCSR *  lpResult, CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam, double *  pKValue[3], NEIGHBOR_MAP_INFO *  lpMapInfo, CKNGeometricShape *  pGeometricShape, bool  bMPI  )

staticprivate

Finalization of enviroment and variables.

Parameters

lpResult	CSR class that include Hamiltonian
lpParam	Strcuture that include options parameter for program launching
pKValue	K values
lpMapInfo	Structure that include atom map
pGeometricShape	Class that include shape information
bMPI	Running with MPI enviroment or not

Definition at line 102 of file KNTBMS_Solver.cpp.

References CKNMPIManager::FinalizeManager(), FREE_MEM, CKNMatrixOperation::FreeCSR(), and CKNGeometricShape::FreeMapInfo().

Referenced by Launching_TBMS_Solver().

{
    int                     i;

    if (NULL != lpResult)
        CKNMatrixOperation::FreeCSR(lpResult);

    CKNGeometricShape::FreeMapInfo(lpMapInfo);
    FREE_MEM(lpParam);
    for (i = 0; i < 3; ++i)
        FREE_MEM(pKValue[i]);

    if (bMPI)
    {
        CKNMPIManager::FinalizeManager();
        MPI_Finalize();
    }
}

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void CKNTBMS_Solver::getCurrentTime ( char *  pszBuffer )

staticprivate

Get Current time from system.

Parameters

pszBuffer[out]

Charater buffer that want to save string that include time information

Definition at line 37 of file KNTBMS_Solver.cpp.

{
    time_t          timer;
    struct tm       *t;

    timer = time(NULL);
    t = localtime(&timer);

    sprintf(pszBuffer, "%d:%d:%d", t->tm_hour, t->tm_min, t->tm_sec);
}

void CKNTBMS_Solver::GetKValues ( CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam, double *  pKValue[3]  )

staticprivate

Calculate K value with K points.

Parameters

lpParam	Option parameters for program launching
pKValue[out]	Buffer for saving k values

Definition at line 52 of file KNTBMS_Solver.cpp.

References CKNCommandFileParser::INPUT_CMD_PARAM::fKPoints, CKNCommandFileParser::INPUT_CMD_PARAM::fKValueFinal, and CKNCommandFileParser::INPUT_CMD_PARAM::fKValueInit.

Referenced by Launching_TBMS_Solver().

{
    double                  fInterval[3];
    unsigned int            i, j;

    for( i = 0; i < 3; ++i)
    {
        double              *pfKValueUnit = NULL;
        pKValue[i] = (double*)malloc(sizeof(double)*(unsigned int)lpParam->fKPoints);
        pfKValueUnit = pKValue[i];
        fInterval[i] = (lpParam->fKValueFinal[i] - lpParam->fKValueInit[i]) / (lpParam->fKPoints - 1);
        pfKValueUnit[0] = lpParam->fKValueInit[i];
        if (lpParam->fKPoints > 1 )
            pfKValueUnit[(int)lpParam->fKPoints-1] = lpParam->fKValueFinal[i];
        for( j = 1; j < (unsigned int)lpParam->fKPoints-1 ; ++j )
            pfKValueUnit[j] = pfKValueUnit[j-1] + fInterval[i];
    }
}

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bool CKNTBMS_Solver::InitMPIEnv ( bool &  bMPI, CKNCommandFileParser::LPINPUT_CMD_PARAM  lpParam  )

staticprivate

Initialization of MPI environment.

Parameters

bMPI	Running with MPI enviroment or not
lpParam	Option parameters for program launching

Definition at line 75 of file KNTBMS_Solver.cpp.

References CKNMPIManager::InitLevel(), CKNCommandFileParser::INPUT_CMD_PARAM::nFindingDegeneratedEVCount, CKNCommandFileParser::INPUT_CMD_PARAM::nMPILevel, and CKNMPIManager::SetMPIEnviroment().

Referenced by Launching_TBMS_Solver().

{
    int                         rank;
    int                         world_size;
    bool                        bRtn = true;

    if (!bMPI)
        return bRtn;

    MPI_Init(NULL, NULL);
    MPI_Comm_size(MPI_COMM_WORLD, &world_size);
    MPI_Comm_rank(MPI_COMM_WORLD, &rank);

    CKNMPIManager::SetMPIEnviroment(rank, world_size);
    bRtn = CKNMPIManager::InitLevel(lpParam->nMPILevel, lpParam->nFindingDegeneratedEVCount);

    return bRtn;
}

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unsigned int CKNTBMS_Solver::Launching_TBMS_Solver ( char *  pszInputCommnadFileName, bool  bMPI, bool  bShowMsg, bool  bRemovePrevResult = true  )

static

Launching Geomentric construction and Lancsoz method.

Parameters

pszInputCommnadFileName	Input file that include program parameters
bMPI	Running with MPI enviroment or not
bShowMsg	Showing message on console or not
bRemovePrevResult	Remove previous calculating results or not

< Parsing command file

< Initialization of MPI environment

< Remove output directory first

< Setting shape parameters

< Setting unitcell parameters

< Arranging unitcell

< Numbering unitcell in periodic bonding layer

< Exchanging front and back side layer information between node

< Numbering unitcell in periodic bonding layer for exchanging layer

< Find Neighbor of each atom

< Make mapinfo runtime strcuture and writting into file

< Creating CSR class obeject

< Building Hamiltonian matrix

< Calculating k points

< Calculating phase

< Launching lanczos method

< Release memery for lanczos result

< Reset hamlitonian before calculating phase

Definition at line 163 of file KNTBMS_Solver.cpp.

References AllocateCSR(), CKNMPIManager::AllReduceDouble(), CKNCommandFileParser::INPUT_CMD_PARAM::bCalculateEigenVectors, CKNCommandFileParser::INPUT_CMD_PARAM::bCalculateWaveFunction, CKNCommandFileParser::INPUT_CMD_PARAM::bConsiderBoundaryCondition, CKNCommandFileParser::INPUT_CMD_PARAM::bDoSelectiveReorthogonalization, CKNCommandFileParser::INPUT_CMD_PARAM::bSaveHamiltonian, CKNHamiltonianBuilder::BuildHamiltonian(), CKNGeometricShape::BuildNeighborInformation(), CALCULATION_SUCCESS, CAN_NOT_ALLOC_RANK, CAN_NOT_FIND_COMMAND_FILE, CAN_NOT_LOAD_METERIAL_PARAM, CKNLanczosMethod::CheckingCalculationCondition(), CKNGeometricShape::ConstructMapInfo(), CUBIC, CKNLanczosMethod::DoLanczosMethod(), CKNIPCCUtility::DumpCSR(), CKNGeometricShape::ExchangeAtomInfoBetweenNode(), CKNCommandFileParser::INPUT_CMD_PARAM::fConvergeceCriteria, CKNCommandFileParser::INPUT_CMD_PARAM::fevMax, CKNCommandFileParser::INPUT_CMD_PARAM::fevMin, CKNGeometricShape::FillUnitcell(), FinalEvn(), CKNHamiltonianBuilder::FinalizeMatrixBuffer(), CKNGeometricShape::FinalShape(), CKNCommandFileParser::INPUT_CMD_PARAM::fKPoints, FREE_MEM, CKNCommandFileParser::INPUT_CMD_PARAM::fShapeLength, CKNCommandFileParser::INPUT_CMD_PARAM::fUnitcellLength, CKNGeometricShape::GetAtomStartID(), CKNMPIManager::GetCurrentRank(), GetKValues(), CKNMatrixOperation::CKNCSR::GetNoneZeroCount(), CKNGeometricShape::GetSurfaceAtomList(), CKNMPIManager::GetTotalNodeCount(), InitMPIEnv(), CKNTimeMeasurement::InitTimer(), CKNMPIManager::IsDeflationRoot(), CKNMPIManager::IsMultiLevelMPI(), CKNMPIManager::IsRootRank(), CKNCommandFileParser::INPUT_CMD_PARAM::load_in_MIC, CKNGeometricShape::m_nAtomFirstLayer, CKNGeometricShape::m_nAtomLastLayer, CKNMatrixOperation::CKNCSR::m_vectColumn, CKNMatrixOperation::CKNCSR::m_vectRow, CKNMatrixOperation::CKNCSR::m_vectValueImaginaryBuffer, CKNMatrixOperation::CKNCSR::m_vectValueRealBuffer, CKNLanczosMethod::MergeDegeneratedEigenvalues(), CKNCommandFileParser::INPUT_CMD_PARAM::nCheckEigenvalueInterval, CKNMatrixOperation::CKNCSR::nComponentsFirstUnitCell, CKNMatrixOperation::CKNCSR::nComponentsLastUnitCell, CKNCommandFileParser::INPUT_CMD_PARAM::nDirectionSingle, NEED_TO_ADJUST_MPI_CONFIG, CKNCommandFileParser::INPUT_CMD_PARAM::nFindingDegeneratedEVCount, CKNCommandFileParser::INPUT_CMD_PARAM::nFindingEigenValueCount, CKNCommandFileParser::INPUT_CMD_PARAM::nLanczosIterationCount, ORBITALS, CKNCommandFileParser::ParsingInputCommand(), CKNGeometricShape::PeriodicUnitCellNumbering(), phi_tid, CKNLanczosMethod::RecalcuWaveFunction(), CKNGeometricShape::RefillPeriodicBinding(), CKNLanczosMethod::ReleaseResult(), CKNHamiltonianBuilder::ResetPeriodicBinding(), CKNLanczosMethod::SaveLanczosResult(), CKNGeometricShape::SetAtomAndNeighborInformation(), CKNGeometricShape::SetShapeInformation(), CKNIPCCUtility::SetShow(), SHOW_SIMPLE_MSG, CKNLanczosMethod::ShowLanczosResult(), CKNIPCCUtility::ShowMsg(), CKNLanczosMethod::SortSolution(), CKNCommandFileParser::INPUT_CMD_PARAM::szStructureType, CKNTimeMeasurement::TotalMeasurementEnd(), and CKNTimeMeasurement::TotalMeasurementStart().

{

    CKNGeometricShape                           GeometricShape;
    CKNMatrixOperation::CKNCSR                  *pHamiltonian = NULL;
    CKNMatrixOperation::CKNCSR                  *plocalH = NULL;
    CKNMatrixOperation::CKNCSR                  *plocalHm1 = NULL;
    CKNMatrixOperation::CKNCSR                  *plocalHp1 = NULL;
    CKNCommandFileParser::LPINPUT_CMD_PARAM     lpParam = NULL;
    NEIGHBOR_MAP_INFO                           mapInfo;
    unsigned int                                nRtnCode = CALCULATION_SUCCESS;
    unsigned int                                i, nRepeatCount = 1;
    CKNLanczosMethod::LPEIGENVALUE_RESULT       lpResult = NULL;
    CKNLanczosMethod                            lanczos;
    char                                        szMsg[1024];
    double                                      *pKValue[3] = {NULL, NULL, NULL};

    if (bShowMsg)
        CKNIPCCUtility::SetShow(true);

    lpParam = CKNCommandFileParser::ParsingInputCommand(pszInputCommnadFileName); 
    if (NULL == lpParam)
    {
        if (CKNMPIManager::IsRootRank())
        {
            sprintf(szMsg, "Terminated program. '%s' file doesn't existed\n", pszInputCommnadFileName);
            CKNIPCCUtility::ShowMsg(szMsg);
        }
        return CAN_NOT_FIND_COMMAND_FILE;
    }
    if(!CKNLanczosMethod::CheckingCalculationCondition(lpParam->bCalculateEigenVectors, lpParam->bCalculateWaveFunction, lpParam->nFindingDegeneratedEVCount))
    {
        SHOW_SIMPLE_MSG("Adjusting input parameter first!\n");
        return NEED_TO_ADJUST_MPI_CONFIG;
    }
    
    if( !InitMPIEnv(bMPI, lpParam)) 
    {
        SHOW_SIMPLE_MSG("Adjusting MPI level and node count first!\n");
        return NEED_TO_ADJUST_MPI_CONFIG;
    }

    if( CKNMPIManager::IsRootRank() )
    {
        if (bRemovePrevResult)
#ifdef _WIN32 
            system("rmdir /s /q result");
#else //WIN32
            system("rm -rf result");
#endif //WIN32

#pragma omp parallel
{
        if(omp_get_num_threads() > 1)
        {
            if(omp_get_thread_num() == 0)
            {
                sprintf(szMsg, "-Run with MPI (%d cores) and OpenMP (%d threads)\n", CKNMPIManager::GetTotalNodeCount(), omp_get_num_threads());
                CKNIPCCUtility::ShowMsg(szMsg);
            }
        }
        else
        {
            sprintf(szMsg, "-Run with MPI only (%d cores)\n", CKNMPIManager::GetTotalNodeCount());
            CKNIPCCUtility::ShowMsg(szMsg);
        }
}

        sprintf(szMsg, "-Command file: %s\n-Direction: [%03d], Periodic condition [%d %d %d]\n", pszInputCommnadFileName, lpParam->nDirectionSingle, lpParam->bConsiderBoundaryCondition[0] ? 1 : 0, lpParam->bConsiderBoundaryCondition[1] ? 1 : 0, lpParam->bConsiderBoundaryCondition[2] ? 1 : 0);
        CKNIPCCUtility::ShowMsg(szMsg);
        CKNIPCCUtility::ShowMsg("-Start Building Geometric construction\n");
    }

    CKNGeometricShape::SetShapeInformation(GeometricShape, lpParam); 
    if (!CKNGeometricShape::SetAtomAndNeighborInformation(lpParam)) 
    {
        SHOW_SIMPLE_MSG("Terminated program. Direction information doesn't existed.\n");
        nRtnCode = CAN_NOT_ALLOC_RANK;
        FREE_MEM(lpParam);
        return nRtnCode;
    }
    if(!GeometricShape.FillUnitcell(lpParam)) 
    {
        SHOW_SIMPLE_MSG("Terminated program. Node counts should be smaller than assigend unitcell count with X axis.\n");
        nRtnCode = CAN_NOT_ALLOC_RANK;
        FREE_MEM(lpParam);
        return nRtnCode;
    }

    GeometricShape.PeriodicUnitCellNumbering(); 
    if (bMPI)
    {
        GeometricShape.ExchangeAtomInfoBetweenNode(); 
        GeometricShape.PeriodicUnitCellNumbering(true); 
    }
    GeometricShape.BuildNeighborInformation(); 
    GeometricShape.ConstructMapInfo(&mapInfo, lpParam); 

    double      fSurfaceCount = (double)GeometricShape.GetSurfaceAtomList()->size();
    double      fTotalSurfaceCount = CKNMPIManager::AllReduceDouble(fSurfaceCount);

    if(CKNMPIManager::IsRootRank())
    {
        sprintf(szMsg, "-Surface atom counts: %d\n", (int)fTotalSurfaceCount);
        CKNIPCCUtility::ShowMsg(szMsg);
    }
    
    if (!strcmp(lpParam->szStructureType, CUBIC))
    {
        SHOW_SIMPLE_MSG("\n-Geometry construction completed!\n\n");

        GeometricShape.FinalShape();
        FinalEvn(pHamiltonian, lpParam, pKValue, &mapInfo, &GeometricShape, bMPI);

        return nRtnCode;
    }

    pHamiltonian = AllocateCSR(nRtnCode, &mapInfo, lpParam, &GeometricShape, bMPI); 
    
        
    SHOW_SIMPLE_MSG("-Building Hamiltonian Matrix\n");
    if (!CKNHamiltonianBuilder::BuildHamiltonian(lpParam, &mapInfo, pHamiltonian, GeometricShape.GetAtomStartID())) 
    {
        SHOW_SIMPLE_MSG("Terminated program. Can't load meterial param information.\n");
        nRtnCode = CAN_NOT_LOAD_METERIAL_PARAM;
        FinalEvn(pHamiltonian, lpParam, pKValue, &mapInfo, &GeometricShape, bMPI);
        return nRtnCode;
    }

    pHamiltonian->nComponentsFirstUnitCell = GeometricShape.m_nAtomFirstLayer*ORBITALS;
    pHamiltonian->nComponentsLastUnitCell = GeometricShape.m_nAtomLastLayer*ORBITALS;


    if( lpParam->bSaveHamiltonian )
    {
        SHOW_SIMPLE_MSG("-Save Hamiltonian matrix to file\n");
        CKNIPCCUtility::DumpCSR(pHamiltonian, "Hamiltonian.dat", GeometricShape.GetAtomStartID());
    }

#ifndef DISABLE_MPI_ROUTINE
    phi_tid = CKNMPIManager::GetCurrentRank() % 2;
// FIXME test code
#ifndef _WIN32
    char host_name[256];
    gethostname(host_name, 256);
    printf("-[Host:%s] (MPI:%03d) mapped to (MIC:%03d)\n", host_name, CKNMPIManager::GetCurrentRank(), phi_tid);
#endif //_WIN32
#else
    phi_tid = 0;
#endif

    double *local_real = NULL;
    double *local_imaginary = NULL;
    unsigned int *local_row = NULL;
    unsigned int *local_col = NULL;
    unsigned int local_size = 0;
    unsigned int local_row_size = 0;
    unsigned int local_col_size = 0;

    local_real = pHamiltonian->m_vectValueRealBuffer.data();
    local_imaginary = pHamiltonian->m_vectValueImaginaryBuffer.data();
    local_row = pHamiltonian->m_vectRow.data();
    local_col = pHamiltonian->m_vectColumn.data();
    local_size = pHamiltonian->GetNoneZeroCount();
    local_row_size = pHamiltonian->m_vectRow.size();
    local_col_size = pHamiltonian->m_vectColumn.size();
#pragma offload_transfer target(mic:phi_tid) \
    nocopy(local_real[0:local_size]      : ALLOC) \
    nocopy(local_imaginary[0:local_size] : ALLOC) \
    nocopy(local_row[0:local_row_size]   : ALLOC) \
    nocopy(local_col[0:local_col_size]   : ALLOC)

    double impurity_position[3];
    int tempnCell;
    tempnCell = floor(lpParam->fShapeLength[0][0] / lpParam->fUnitcellLength[0]);
    impurity_position[0] = (double)tempnCell / 2.0 * lpParam->fUnitcellLength[0];
    tempnCell = floor(lpParam->fShapeLength[0][1] / lpParam->fUnitcellLength[1]);
    impurity_position[1] = (double)tempnCell / 2.0 * lpParam->fUnitcellLength[1];
    tempnCell = floor(lpParam->fShapeLength[0][2] / lpParam->fUnitcellLength[2]);
    impurity_position[2] = (double)tempnCell / 2.0 * lpParam->fUnitcellLength[2];
    //ApplyPhPotential(impurity_position, pHamiltonian, mapInfo, true);
    
    
    GetKValues(lpParam, pKValue); 
    for (i = 0; i < (unsigned int)lpParam->fKPoints ; i++)
    {
        double              fKValue[3] = { 0., 0., 0. };
    
        fKValue[0] = pKValue[0][i]; fKValue[1] = pKValue[1][i]; fKValue[2] = pKValue[2][i];
        if(CKNMPIManager::IsRootRank())
        {
            sprintf(szMsg, "[%d] -Start Lanczos eigenvalue solver for Hamiltonian. (k = %f, %f, %f)\n", i, fKValue[0], fKValue[1], fKValue[2]);
            CKNIPCCUtility::ShowMsg(szMsg);
        }

        if (false == GeometricShape.RefillPeriodicBinding(pHamiltonian, lpParam, &mapInfo, i, fKValue)) 
            continue;

#pragma offload_transfer target(mic:phi_tid) \
    in(local_real[0:local_size]      : REUSE) \
    in(local_imaginary[0:local_size] : REUSE) \
    in(local_row[0:local_row_size]   : REUSE) \
    in(local_col[0:local_col_size]   : REUSE)

        CKNTimeMeasurement::InitTimer();
        CKNTimeMeasurement::TotalMeasurementStart();
        lpResult = lanczos.DoLanczosMethod(pHamiltonian,
                                            lpParam->nLanczosIterationCount,
                                            lpParam->nCheckEigenvalueInterval,
                                            lpParam->nFindingEigenValueCount,
                                            lpParam->fevMin,
                                            lpParam->fevMax,
                                            lpParam->fConvergeceCriteria,
                                            lpParam->bDoSelectiveReorthogonalization,
                                            lpParam->bCalculateEigenVectors,
                                            lpParam->bCalculateWaveFunction,
                                            lpParam->load_in_MIC,
                                            plocalH,   // ADDED
                                            plocalHm1, // ADDED
                                            plocalHp1);// ADDED

        if( CKNMPIManager::IsMultiLevelMPI() )
        {
            if(CKNMPIManager::IsRootRank())
                CKNIPCCUtility::ShowMsg("-Calculating degenerated eigenvalues\n");
            CKNLanczosMethod::MergeDegeneratedEigenvalues(lpResult, lpParam->nFindingDegeneratedEVCount, pHamiltonian, plocalH, plocalHm1, plocalHp1);
            if( lpParam->bCalculateWaveFunction )
                CKNLanczosMethod::RecalcuWaveFunction(lpResult);
        }

        if( CKNMPIManager::IsDeflationRoot() )
            CKNLanczosMethod::SortSolution(lpResult);
        
        if(CKNMPIManager::IsRootRank())
            CKNIPCCUtility::ShowMsg("\n-Save result into file\n");

        CKNLanczosMethod::SaveLanczosResult(lpResult, lpParam->bCalculateEigenVectors, lpParam->bCalculateWaveFunction, fKValue, i);
        CKNTimeMeasurement::TotalMeasurementEnd();

        CKNLanczosMethod::ShowLanczosResult(lpResult, lpParam->bCalculateEigenVectors, lpParam->bCalculateWaveFunction, fKValue, i);


        if(CKNMPIManager::IsRootRank())
        {
            sprintf(szMsg, "\n[%d] -Finished Lanczos eigenvalue solver for Hamiltonian. (k = %f, %f, %f)\n\n", i, fKValue[0], fKValue[1], fKValue[2]);
            CKNIPCCUtility::ShowMsg(szMsg);
        }
                
        CKNLanczosMethod::ReleaseResult(lpResult, true); 
        CKNHamiltonianBuilder::ResetPeriodicBinding(pHamiltonian, &mapInfo); 
    }
    CKNHamiltonianBuilder::FinalizeMatrixBuffer();

    SHOW_SIMPLE_MSG("- TBMS Solver completed!\n\n");


#pragma offload_transfer target(mic:phi_tid) \
    nocopy(local_real      : FREE) \
    nocopy(local_imaginary : FREE) \
    nocopy(local_row       : FREE) \
    nocopy(local_col       : FREE)

    FinalEvn(pHamiltonian, lpParam, pKValue, &mapInfo, &GeometricShape, bMPI);

    return nRtnCode;
}

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

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