KNLanczosMethod.h

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#pragma once
#include "CKNGlobal.h"
#include "KNMatrixOperation.h"
#ifndef DISABLE_MPI_ROUTINE
#include <mpi.h>
#endif

class CKNLanczosMethod
{
public:
    CKNLanczosMethod(); 
    ~CKNLanczosMethod(); 

    typedef struct{
        double                              *pEigenValues;
        double                              *pDegeneratedEigenValues;
        double                              **pEigenVectors;
        unsigned int                        nEigenVectorSize;
        CKNMatrixOperation::CKNVector       *pEigenVectorsForAMatrix;
        unsigned int                        nEigenValueCount;
        unsigned int                        nDegeneratedEigenValueCount;
        unsigned int                        nMaxEigenValueFoundIteration;
        unsigned int                        *pEigenValueFoundIteration;
        CKNMatrixOperation::CKNVector       *pWaveFunctions;
        unsigned int                        nEigenValueCountForMemeory;
        int                                 *pDegeneratedIndex;
    } EIGENVALUE_RESULT, *LPEIGENVALUE_RESULT;

    typedef struct{
        double                              fEigenValue;
        int                                 nEigenValueFoundIteration;
        unsigned int                        nOriginalIndex;
        unsigned int                        nSortIndex;
    } RESULT_SORT_DATA, *LPRESULT_SORT_DATA;

    LPEIGENVALUE_RESULT             DoLanczosMethod(CKNMatrixOperation::CKNCSR *pAMatrix, unsigned int nIterationCount, unsigned int nEigenValueCheckInterval, unsigned int nEigenValueCount, double fEigenvalueMin, double fEignevalueMax, double fConvergenceTolerance, bool bReorthogonalization, bool bCalcuEigVector, bool bWaveFunction, double load_in_MIC, CKNMatrixOperation::CKNCSR *pmylocalblock = NULL, CKNMatrixOperation::CKNCSR *leftlocalblock = NULL, CKNMatrixOperation::CKNCSR *rightlocalblock = NULL); 
    static void                     SaveLanczosResult(CKNLanczosMethod::LPEIGENVALUE_RESULT lpResult, bool bCalcuEigenvalue, bool bWaveFunction, double *pKValue, int nRepeatCount); 
    static void                     ShowLanczosResult(CKNLanczosMethod::LPEIGENVALUE_RESULT lpResult, bool bCalculateEigenVectors, bool bCalculateWaveFunction, double *pKValue, int nRepeatCount); 
    static void                     MergeDegeneratedEigenvalues(CKNLanczosMethod::LPEIGENVALUE_RESULT lpResult, unsigned int nFindingDegeneratedEVCount, CKNMatrixOperation::CKNCSR *pA, CKNMatrixOperation::CKNCSR *pLocalBlock, CKNMatrixOperation::CKNCSR *pLeftBlock, CKNMatrixOperation::CKNCSR *pRightBlock); 
    static void                     RecalcuWaveFunction(CKNLanczosMethod::LPEIGENVALUE_RESULT lpResult); 
    static void                     ReleaseResult(LPEIGENVALUE_RESULT lpResult, bool bReleaseStruct); 
    static void                     StopIteration(); 
    static bool                     IsAbort(){ return m_bStop; }; 
    static void                     AppendEigenValue(LPEIGENVALUE_RESULT lpResult, double fEigenValue, unsigned int nFindIteration = DEGENERATED_INDEX, bool bInsertFirst = false); 
    static void                     AppendEigenVector(LPEIGENVALUE_RESULT lpResult, CKNMatrixOperation::CKNVector *pEigenVector, bool bInsertFirst = false); 
    static bool                     CheckingCalculationCondition(bool bCalcuEigenValue, bool bCalcuWaveFunction, unsigned int nDeflationGroup); 
    static void                     SortSolution(LPEIGENVALUE_RESULT lpResult); 
    static int                      ResultCompare(const void *pA, const void *pB); 
    

private:
    void                            InitLanczosVector(); 
    void                            FinalLanczosVector(); 
    void                            InitLanczosIterationVariables(CKNComplex **pAlpha, double **pAlphaReal, double **pBeta, double **pWj, double **pWjm1, double **pWjp1, CKNMatrixOperation::CKNVector **pW); 
    void                            FinalizeLanczosInterationVariable(CKNComplex *pAlpha, double *pAlphaReal, double *pBeta, double *pWj, double *pWjm1, double *pWjp1, CKNMatrixOperation::CKNVector *pW); 
    LPEIGENVALUE_RESULT             LanczosIteration(); 
    void                            LanczosIterationLoop(LPEIGENVALUE_RESULT lpResult, CKNMatrixOperation::CKNVector *V1, unsigned int nIterationCount, CKNComplex *pAlpha, double *pAlphaReal, double *pBeta, double *pWj, double *pWjm1, double *pWjp1, bool bMakeEigvVector = false); 
    bool                            CheckAndDoSelectiveReorthogonalization(int nIterationCount, double *pAlpha, double *pBeta, double *pWj, double *pWjm1, double *pWjp1, double fANorm); 
    void                            CalculateEigenVector(LPEIGENVALUE_RESULT lpResult, CKNMatrixOperation::CKNVector V, unsigned int nIterationIndex); 
    void                            DoSelectiveReorthogonalization(unsigned int nIterationCount); 
    bool                            DoEigenValueSolving(int nIterationCount, double *pAlpha, double *pBeta, double fANorm, LPEIGENVALUE_RESULT lpResult, bool bFinal); 
    int                             EigenValueSolver(unsigned int nIterationCount, double *pAlpha, double *pBeta, double *pEigenValues, double *pEigenVectors); 
    int                             ConvergenceChecking(int nEigenValueCount, double *pEigenValues, double *pEiegnVectors, double *pConvergedEigenValues, double *pConvergedEigenVectors, double fANorm, double *pBeta, int nIterationCount); 
    int                             ConvergenceCheckingEx(int nEigenValueCount, double *pEigenValues, double *pEiegnVectors, bool *pbValidEigenValue, double fANorm, double *pBeta, int nIterationCount); 
    int                             RangeChecking(int nEigenValueCount, double *pEigenValues, double *pEiegnVectors, double *pRangeCheckingEigenValues, double *pRangeCheckingVectors, int nIterationCount); 
    int                             SpuriousRitzValueChecking(int nEigenValueCount, double *pEigenValues, double *pEigenVectors, double *pNonSpuriousValues, double *pNonSpuriousVectors, double fANorm, int nIterationCount); 
    int                             DistinguishClusterOfEigenvalue(int nEigenValueCount, double *pEigenValues, double *pEigenVectors, double *pNonClustersValues, double *pNonClustersVectors, int nIterationCount); 
    int                             DistinguishClusterOfEigenvalueEx(int nEigenValueCount, double *pEigenValues, double *pEigenVectors, bool *pbValidEigenValues, int nIterationCount); 
    double*                         BuildTMatrix(unsigned int nOrder, double *pAlpha, double *pBeta); 
    void                            InitVariables(); 
    void                            ExtractDoubleValues(double *pTarget, double *pSource, unsigned int nSrcCount, int *pFilter, unsigned int nFilterCount, bool bExclusive); 
    void                            ExtractDoubleVector(unsigned int nVectorsize, double *pTarget, double *pSource, unsigned int nSrcCount, int *pFilter, unsigned int nFilterCount, bool bExclusive); 
    bool                            InitializeTemporaryArrayAndVector(int nIterationCount); 
    void                            FinalizeTemporaryArrayAndVector(); 
    void                            IntegrateEigenvalues(int nIterationCount, LPEIGENVALUE_RESULT lpResult, unsigned int nCalculatedEigenValueCount, double *pCalcuResult_Value, double *pCalcuResult_Vector); 
    void                            IntegrateEigenvaluesEx(int nIterationCount, LPEIGENVALUE_RESULT lpResult, unsigned int nCalculatedEigenValueCount, unsigned int nCalculatedEigenValueCountBeforeConvergenceCheck, double *pCalcuResult_Value, double *pCalcuResult_Vector, bool *pbValidEigenValue); 
    void                            BuildWaveFunction(LPEIGENVALUE_RESULT lpResult); 
    void                            DoResidualCheck(CKNMatrixOperation::CKNCSR *pAMatrix, LPEIGENVALUE_RESULT lpResult); 

    CKNMatrixOperation::CKNVector   *m_pV; 
    CKNMatrixOperation::CKNCSR      *m_pAMatrix; 
    CKNMatrixOperation::CKNCSR      *m_pAMyLocalBlock; 
    CKNMatrixOperation::CKNCSR      *m_pALeftBlock; 
    CKNMatrixOperation::CKNCSR      *m_pARightBoloc; 
    unsigned int                    m_nMatrixSize; 
    unsigned int                    m_nIterationCount; 
    unsigned int                    m_nEigenValueCheckInterval; 
    unsigned int                    m_nEigenValueCount; 
    double                          m_fEigenvalueMin; 
    double                          m_fEignevalueMax; 
    bool                            m_bReorthogonalization; 
    bool                            m_bCalcuEigenvector; 
    double                          m_fConvergenceTolerance; 
    double                          *m_pEigenValues; 
    double                          *m_pEigenVectors; 
    double                          *m_pConvergedEigenValues; 
    double                          *m_pConvergedEigenVectors; 
    double                          *m_pRangeCheckedEigenValues; 
    double                          *m_pRangeCheckedEigenVectors; 
    double                          *m_pNoneSpuriousValues; 
    double                          *m_pNoneSpuriousVectors; 
    double                          *m_pNonClustersValues; 
    double                          *m_pNonClustersVectors; 
    int                             *m_pRangecheckedIndex; 
    int                             *m_pNonSpuriousValueIndex; 
    int                             *m_pConvergedIndex; 
    int                             *m_pNonClustersValueIndex; 
    bool                            *m_pCheckNonClusterValue; 
    double                          m_floadMIC; 

    static bool                     m_bStop; 
};