CTBMS_Solver Class Reference

This class for launching calculation module. More...

#include "TBMS_Solver.h"

Collaboration diagram for CTBMS_Solver:

Public Member Functions
	CTBMS_Solver ()
	~CTBMS_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 void	FinalEvn (CMatrixOperation::CCSR *lpResult, CCommandFileParser::LPINPUT_CMD_PARAM lpParam, double *pKValue[3], NEIGHBOR_MAP_INFO *lpMapInfo, CGeometricShape *pGeometricShape, bool bMPI)
	Finalization of enviroment and variables. More...
static CMatrixOperation::CCSR *	AllocateCSR (unsigned int &nRtn, NEIGHBOR_MAP_INFO *lpMapInfo, CCommandFileParser::LPINPUT_CMD_PARAM lpParam, CGeometricShape *pGeometricShape, bool bMPI, int &nLBIndex)
	Allocating CSR memory sapce. More...
static void	ApplyPhPotential (double *impurity_position, CMatrixOperation::CCSR *matrix, NEIGHBOR_MAP_INFO mapInfo, bool bUseSplitVector, int nBandSize)
	Applying impurity potential. More...

Detailed Description

This class for launching calculation module.

Date

10/Jan/2015

Definition at line 18 of file TBMS_Solver.h.

Constructor & Destructor Documentation

CTBMS_Solver::CTBMS_Solver

(

)

CTBMS_Solver::~CTBMS_Solver

(

)

Member Function Documentation

CMatrixOperation::CCSR * CTBMS_Solver::AllocateCSR ( unsigned int &  nRtn, NEIGHBOR_MAP_INFO *  lpMapInfo, CCommandFileParser::LPINPUT_CMD_PARAM  lpParam, CGeometricShape *  pGeometricShape, bool  bMPI, int &  nLBIndex  )

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 68 of file TBMS_Solver.cpp.

References CMatrixOperation::CCSR::BuildDataBuffer(), ERROR_MALLOC, NEIGHBOR_MAP_INFO::fItemCount, CGeometricShape::GetAtomStartID(), CGeometricShape::GetTotalAtomCount(), CMPIManager::InitCommunicationBufferMetric(), CMPIManager::LoadBlancing(), CCommandFileParser::INPUT_CMD_PARAM::nBandSize, CCommandFileParser::INPUT_CMD_PARAM::nMatrixDemension, CMatrixOperation::CCSR::SetColumnCount(), CMatrixOperation::CCSR::SetFirstRowIndex(), and CMatrixOperation::CCSR::SetRowCount().

Referenced by Launching_TBMS_Solver().

{
    unsigned int                    nRowCount, nColumnCount;
    CMatrixOperation::CCSR          *pResult = NULL;

    pResult = new CMatrixOperation::CCSR();
    if (NULL == pResult)
        throw ERROR_MALLOC;

    nRowCount = (unsigned int)lpMapInfo->fItemCount * lpParam->nBandSize;
    nColumnCount = (unsigned int)lpMapInfo->fItemCount * lpParam->nBandSize;
    
    if (bMPI)
    {
        nColumnCount = (unsigned int)pGeometricShape->GetTotalAtomCount() * lpParam->nBandSize;
        CMPIManager::LoadBlancing(nRowCount);
        nLBIndex = CMPIManager::InitCommunicationBufferMetric();
    }

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

    return pResult;
}

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void CTBMS_Solver::ApplyPhPotential ( double *  impurity_position, CMatrixOperation::CCSR *  matrix, NEIGHBOR_MAP_INFO  mapInfo, bool  bUseSplitVector, int  nBandSize  )

staticprivate

Applying impurity potential.

Parameters

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

Definition at line 394 of file TBMS_Solver.cpp.

References CMatrixOperation::CCSR::DiagonalOperation(), NEIGHBOR_MAP_INFO::fItemCount, CMPIManager::IsRootRank(), NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, NEIGHBOR_MAP_INFO::pfZ_Coordination, CMatrixOperation::CCSR::PLUS, CMatrixOperation::CVector::SetAt(), CComplex::SetRealNumber(), CMatrixOperation::CVector::SetSize(), and CUtility::ShowMsg().

{
    CMatrixOperation::CVector potential;
    CComplex 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, CMatrixOperation::CCSR::PLUS, bUseSplitVector, nBandSize);

    if (CMPIManager::IsRootRank())
        CUtility::ShowMsg("-Phospher potential plungged\n");
}

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void CTBMS_Solver::FinalEvn ( CMatrixOperation::CCSR *  lpResult, CCommandFileParser::LPINPUT_CMD_PARAM  lpParam, double *  pKValue[3], NEIGHBOR_MAP_INFO *  lpMapInfo, CGeometricShape *  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 42 of file TBMS_Solver.cpp.

References CMPIManager::FinalizeManager(), FREE_MEM, CMatrixOperation::FreeCSR(), and CGeometricShape::FreeMapInfo().

Referenced by Launching_TBMS_Solver().

{
    int                     i;

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

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

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

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static void CTBMS_Solver::getCurrentTime ( char *  pszBuffer )

staticprivate

Get Current time from system.

unsigned int CTBMS_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

Definition at line 103 of file TBMS_Solver.cpp.

References AllocateCSR(), CMPIManager::AllReduceDouble(), CCommandFileParser::INPUT_CMD_PARAM::bCalculateEigenVectors, CCommandFileParser::INPUT_CMD_PARAM::bCalculateWaveFunction, CCommandFileParser::INPUT_CMD_PARAM::bConsiderBoundaryCondition, CCommandFileParser::INPUT_CMD_PARAM::bDoSelectiveReorthogonalization, CCommandFileParser::INPUT_CMD_PARAM::bSaveHamiltonian, CHamiltonianBuilder::BuildHamiltonian(), CGeometricShape::BuildNeighborInformation(), CALCULATION_SUCCESS, CAN_NOT_ALLOC_RANK, CAN_NOT_FIND_COMMAND_FILE, CAN_NOT_LOAD_METERIAL_PARAM, CLanczosMethod::CheckingCalculationCondition(), CGeometricShape::ConstructMapInfo(), CUBIC, CLanczosMethod::DoLanczosMethod(), CUtility::DumpCSR(), CGeometricShape::ExchangeAtomInfoBetweenNode(), CCommandFileParser::INPUT_CMD_PARAM::fConvergeceCriteria, CCommandFileParser::INPUT_CMD_PARAM::fevMax, CCommandFileParser::INPUT_CMD_PARAM::fevMin, CGeometricShape::FillUnitcell(), FinalEvn(), CHamiltonianBuilder::FinalizeMatrixBuffer(), CGeometricShape::FinalShape(), CCommandFileParser::INPUT_CMD_PARAM::fKPoints, FREE_MEM, CCommandFileParser::INPUT_CMD_PARAM::fShapeLength, CCommandFileParser::INPUT_CMD_PARAM::fUnitcellLength, CGeometricShape::GetAtomStartID(), CMPIManager::GetCurrentRank(), CUtility::GetKValues(), CMatrixOperation::CCSR::GetNoneZeroCount(), CGeometricShape::GetSurfaceAtomList(), CMPIManager::GetTotalNodeCount(), CMPIManager::InitMPIEnv(), CMPIManager::IsDeflationRoot(), CMPIManager::IsMultiLevelMPI(), CMPIManager::IsRootRank(), CCommandFileParser::INPUT_CMD_PARAM::load_in_MIC, CGeometricShape::m_nAtomFirstLayer, CGeometricShape::m_nAtomLastLayer, CMatrixOperation::CCSR::m_vectColumn, CMatrixOperation::CCSR::m_vectRow, CMatrixOperation::CCSR::m_vectValueImaginaryBuffer, CMatrixOperation::CCSR::m_vectValueRealBuffer, CLanczosMethod::MergeDegeneratedEigenvalues(), CCommandFileParser::INPUT_CMD_PARAM::nBandSize, CCommandFileParser::INPUT_CMD_PARAM::nCheckEigenvalueInterval, CMatrixOperation::CCSR::nComponentsFirstUnitCell, CMatrixOperation::CCSR::nComponentsLastUnitCell, CCommandFileParser::INPUT_CMD_PARAM::nDirectionSingle, NEED_TO_ADJUST_MPI_CONFIG, CCommandFileParser::INPUT_CMD_PARAM::nFindingDegeneratedEVCount, CCommandFileParser::INPUT_CMD_PARAM::nFindingEigenValueCount, CCommandFileParser::INPUT_CMD_PARAM::nLanczosIterationCount, CCommandFileParser::ParsingInputCommand(), CGeometricShape::PeriodicUnitCellNumbering(), phi_tid, CLanczosMethod::RecalcuWaveFunction(), CGeometricShape::RefillPeriodicBinding(), CLanczosMethod::ReleaseResult(), CLanczosMethod::SaveLanczosResult(), CGeometricShape::SetAtomAndNeighborInformation(), CLanczosMethod::SetLBIndex(), CGeometricShape::SetShapeInformation(), CUtility::SetShow(), SHOW_SIMPLE_MSG, CLanczosMethod::ShowLanczosResult(), CLanczosMethod::ShowLanczosWorkingTime(), CUtility::ShowMsg(), CLanczosMethod::SortSolution(), CCommandFileParser::INPUT_CMD_PARAM::szStructureType, CTimeMeasurement::TotalMeasurementEnd(), and CTimeMeasurement::TotalMeasurementStart().

Referenced by main().

{

    CGeometricShape                             GeometricShape;
    CMatrixOperation::CCSR                      *pHamiltonian = NULL;
    CMatrixOperation::CCSR                      *plocalH = NULL;
    CMatrixOperation::CCSR                      *plocalHm1 = NULL;
    CMatrixOperation::CCSR                      *plocalHp1 = NULL;
    CCommandFileParser::LPINPUT_CMD_PARAM       lpParam = NULL;
    NEIGHBOR_MAP_INFO                           mapInfo;
    unsigned int                                nRtnCode = CALCULATION_SUCCESS;
    unsigned int                                i, nRepeatCount = 1;
    CLanczosMethod::LPEIGENVALUE_RESULT         lpResult = NULL;
    CLanczosMethod                              lanczos;
    char                                        szMsg[1024];
    double                                      *pKValue[3] = {NULL, NULL, NULL};
    int                                         nLBIndex = 0;

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

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

    if (CMPIManager::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", CMPIManager::GetTotalNodeCount(), omp_get_num_threads());
                CUtility::ShowMsg(szMsg);
            }
        }
        else
        {
            sprintf(szMsg, "-Run with MPI only (%d cores)\n", CMPIManager::GetTotalNodeCount());
            CUtility::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);
        CUtility::ShowMsg(szMsg);
        CUtility::ShowMsg("-Start Building Geometric construction\n");
    }

    GeometricShape.SetShapeInformation(lpParam); 
    if (!CGeometricShape::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 = CMPIManager::AllReduceDouble(fSurfaceCount);

    if (CMPIManager::IsRootRank())
    {
        sprintf(szMsg, "-Surface atom counts: %d\n", (int)fTotalSurfaceCount);
        CUtility::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, nLBIndex); 
    lanczos.SetLBIndex(nLBIndex);
    
        
    SHOW_SIMPLE_MSG("-Building Hamiltonian Matrix\n");
    if (!CHamiltonianBuilder::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*lpParam->nBandSize;
    pHamiltonian->nComponentsLastUnitCell = GeometricShape.m_nAtomLastLayer*lpParam->nBandSize;


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

#ifndef DISABLE_MPI_ROUTINE
    phi_tid = CMPIManager::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, CMPIManager::GetCurrentRank(), phi_tid);
#endif //_WIN32
#else
    phi_tid = 0;
#endif


#ifdef USE_XEONPHI

    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)

#endif // USE_XEONPHI

    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, lpParam->nBandSize);
    
    
    CUtility::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 (CMPIManager::IsRootRank())
        {
            sprintf(szMsg, "-Start Lanczos eigenvalue solver for Hamiltonian. (k = %f, %f, %f)\n", fKValue[0], fKValue[1], fKValue[2]);
            CUtility::ShowMsg(szMsg);
        }

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

#ifdef USE_XEONPHI

#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)

#endif // USE_XEONPHI

        CTimeMeasurement::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 (CMPIManager::IsMultiLevelMPI())
        {
            if (CMPIManager::IsRootRank())
                CUtility::ShowMsg("-Calculating degenerated eigenvalues\n");
            lanczos.MergeDegeneratedEigenvalues(lpResult, lpParam->nFindingDegeneratedEVCount, pHamiltonian, plocalH, plocalHm1, plocalHp1);
            if( lpParam->bCalculateWaveFunction )
                lanczos.RecalcuWaveFunction(lpResult);
        }

        if (CMPIManager::IsDeflationRoot())
            lanczos.SortSolution(lpResult);
        
        if (CMPIManager::IsRootRank())
            CUtility::ShowMsg("\n-Save result into file\n");

        CLanczosMethod::SaveLanczosResult(lpResult, lpParam->bCalculateEigenVectors, lpParam->bCalculateWaveFunction, fKValue, i);
        CTimeMeasurement::TotalMeasurementEnd();

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


        if (CMPIManager::IsRootRank())
        {
            sprintf(szMsg, "\n-Finished Lanczos eigenvalue solver for Hamiltonian. (k = %f, %f, %f)\n\n", fKValue[0], fKValue[1], fKValue[2]);
            CUtility::ShowMsg(szMsg);
        }
                
        CLanczosMethod::ReleaseResult(lpResult, true); 
        //CHamiltonianBuilder::ResetPeriodicBinding(pHamiltonian, &mapInfo); ///< Reset hamlitonian before calculating phase
        if (false == GeometricShape.RefillPeriodicBinding(pHamiltonian, lpParam, &mapInfo, i, fKValue, lpParam->nBandSize, true)) 
            continue;
    }
    CHamiltonianBuilder::FinalizeMatrixBuffer();

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

#ifdef USE_XEONPHI

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

#endif // USE_XEONPHI

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