This class for describing vector for Lanczos method. More...

#include "KNMatrixOperation.h"

Collaboration diagram for CKNMatrixOperation::CKNVector:

Classes
struct	VECTOR_ELEMENT

Public Types
typedef struct CKNMatrixOperation::CKNVector::VECTOR_ELEMENT *	LPVECTOR_ELEMENT

Public Member Functions
	CKNVector ()
	Constructor. More...

	~CKNVector ()
	Destructor. More...

void	SetSize (unsigned int nSize)
	Set Vector elements size. More...

unsigned int	GetSize ()
	Return Vector elements size. More...

void	SetAt (unsigned int nIndex, CKNComplex value)
	Set element value in specific index, Call by value. More...

void	SetAtEx (unsigned int nIndex, CKNComplex *pValue)
	Set element value in specific index, Call by reference. More...

void	SetAt (unsigned int nIndex, double fReal, double fImaginary)
	Set element value in specific index. More...

CKNComplex	GetAt (unsigned int nIndex)
	Get element value from specific index. More...

CKNComplex *	GetAtPt (unsigned int nIndex)
	Get element value from specific index. More...

void	ResetValue ()
	Reset every element to zero. More...

void	ScalarMultiple (CKNComplex Scalar)
	Scalar multiple operation. More...

void	ScalarMultiple (double fScalar)
	Scalar multiple operation. More...

void	ScalarDivision (CKNComplex Scalar)
	Scalar division operation. More...

void	ScalarDivision (double fScalar)
	Scalar division operation. More...

void	BuildRandomVector ()
	Building vector that has random value elements. More...

void	Normalize (bool bMPI=false)
	Normalize vector with norm. More...

double	GetNorm (bool bMPI=false)
	Getting norm of vector. More...

void	MinusVector (CKNVector *vector)
	Do minus operation between vectors. More...

void	PlusVector (CKNVector *vector)
	Do plus operation between vectors. More...

void	ScalarMultiThanMinusVector (double fScalar, CKNVector *vector)
	Do minus operation after scalar multiple to operand between vectors. More...

void	ReorthogonalizationVector (CKNVector *pVector, CKNComplex complex)
	Do reorthogonalization. More...

void	Finalize ()
	Free allocated memory for vector elements. More...

bool	InsertVector (unsigned int nStartIndex, CKNMatrixOperation::CKNVector *pVector)

bool	Serialize (double *pBuffer, bool bStore)
	Serialize vector. More...

CKNComplex	operator* (CKNVector &vector)
	operation overload for dot product with reference parameter More...

CKNComplex	operator* (CKNVector *vector)
	operation overload for dot product with pointer parameter More...

CKNVector	operator- (CKNVector &vector)
	operation overload for vector minus operation with reference parameter More...

CKNVector	operator- (CKNVector *vector)
	operation overload for vector minus operation with pointer parameter More...

CKNVector	operator+ (CKNVector &vector)
	operation overload for vector plus operation with reference parameter More...

CKNVector	operator+ (CKNVector *vector)
	operation overload for vector plus operation with pointer parameter More...

void	operator= (CKNVector &vector)
	operation overload for subsitution with reference parameter More...

void	operator= (CKNVector *vector)
	operation overload for subsitution with pointer parameter More...

Private Attributes
double_vector_t	m_vectValueRealBuffer
	A member variable for saving none zero elements. More...

double_vector_t	m_vectValueImaginaryBuffer
	A member variable for saving none zero elements. More...

unsigned int	m_nValueCount
	A numbers of elements. More...

CKNComplex	m_rtnTemp
	Temporary variable for return value. More...

Friends
class	CKNLanczosMethod

class	CKNMatrixOperation

class	CKNMPIManager

Detailed Description

This class for describing vector for Lanczos method.

Date: 27/May/2014

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 60 of file KNMatrixOperation.h.

Member Typedef Documentation

typedef struct CKNMatrixOperation::CKNVector::VECTOR_ELEMENT * CKNMatrixOperation::CKNVector::LPVECTOR_ELEMENT

Constructor & Destructor Documentation

CKNMatrixOperation::CKNVector::CKNVector ( )

Constructor.

        CKNVector Class member function - Start

Definition at line 28 of file KNMatrixOperation.cpp.

References m_nValueCount.

 {
     m_nValueCount = 0;
 }

CKNMatrixOperation::CKNVector::~CKNVector ( )

Destructor.

Definition at line 33 of file KNMatrixOperation.cpp.

34 {

35 }

Member Function Documentation

void CKNMatrixOperation::CKNVector::BuildRandomVector ( )

Building vector that has random value elements.

Definition at line 201 of file KNMatrixOperation.cpp.

 {
     unsigned int            i;
 
     srand((unsigned int)time(NULL));
     for (i = 0; i < m_nValueCount; i++)
     {
         m_vectValueRealBuffer[i] = rand();
         m_vectValueImaginaryBuffer[i] = rand();
     }
 }

void CKNMatrixOperation::CKNVector::Finalize ( )

Free allocated memory for vector elements.

Definition at line 365 of file KNMatrixOperation.cpp.

Referenced by CKNLanczosMethod::AppendEigenVector(), CKNLanczosTest::AuditResult_EV(), CKNLanczosResultAudit::AuditResult_EV(), CKNHamiltonianBuilder::BuildHonsiteBasicMatrixFor10Band(), CKNHamiltonianBuilder::BuildOffsiteMatrixFor10Band(), CKNLanczosMethod::DoResidualCheck(), CKNLanczosMethod::LanczosIteration(), CKNLanczosMethod::LanczosIterationLoop(), CKNLanczosMethod::MergeDegeneratedEigenvalues(), CKNMatrixOperation::MVMulOptimal(), CKNLanczosMethod::ReleaseResult(), CKNLanczosMethod::SortSolution(), and CKNMPIManager::SplitVector().

 {
     m_vectValueRealBuffer.clear();
     m_vectValueImaginaryBuffer.clear();
 
     m_nValueCount = 0;
 }

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CKNComplex CKNMatrixOperation::CKNVector::GetAt ( unsigned int nIndex )

Get element value from specific index.

Parameters

nIndex Specific element index that want to get

Returns: element value

Definition at line 100 of file KNMatrixOperation.cpp.

References ERROR_OUT_OF_RANGE, and CKNComplex::SetComplexNumber().

Referenced by CKNLanczosTest::AuditResult_WF(), CKNLanczosResultAudit::AuditResult_WF(), CKNHamiltonianBuilder::BuildOffsiteMatrixFor10Band(), CKNLanczosMethod::BuildWaveFunction(), CKNLanczosMethod::CalculateEigenVector(), CKNMPIManager::ConvertVectorToMPIComplexBuffer(), CKNMatrixOperation::CKNCSR::DiagonalOperation(), InsertVector(), CKNMatrixOperation::MVMul(), operator*(), CKNMatrixOperation::CKNCSR::operator*(), operator+(), operator-(), CKNLanczosMethod::RecalcuWaveFunction(), IKNGeometricUnitCellInfo::RotateAxis(), IKNGeometricUnitCellInfo::RotateNeighbor(), CKNHamiltonianBuilder::RotateTransMatrixFor10Band(), CKNLanczosMethod::SaveLanczosResult(), CKNLanczosTest::SaveResult(), CKNMatrixOperation::CKNDMatrix::SetColumnElement(), CKNMatrixOperation::CKNDMatrix::SetDiagonal(), CKNMatrixOperation::CKNDMatrix::SetRowElement(), CKNIPCCUtility::ShowDoubleVector(), and CKNMatrixDebug::ShowDoubleVector().

 {
     CKNComplex      rtnComplex;
 
     if (nIndex > GetSize())
     {
         throw ERROR_OUT_OF_RANGE;
         return rtnComplex;
     }
 
     rtnComplex.SetComplexNumber(m_vectValueRealBuffer[nIndex], m_vectValueImaginaryBuffer[nIndex]);
     return rtnComplex;
 }

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CKNComplex * CKNMatrixOperation::CKNVector::GetAtPt ( unsigned int nIndex )

Get element value from specific index.

Parameters

nIndex Specific element index that want to get

Returns: Vector class pointer

Definition at line 84 of file KNMatrixOperation.cpp.

References ERROR_OUT_OF_RANGE.

Referenced by MinusVector(), and PlusVector().

 {
     if (nIndex > GetSize())
     {
         throw ERROR_OUT_OF_RANGE;
         return NULL;
     }
 
     m_rtnTemp.SetComplexNumber(m_vectValueRealBuffer[nIndex], m_vectValueImaginaryBuffer[nIndex]);
     return &m_rtnTemp;
 }

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double CKNMatrixOperation::CKNVector::GetNorm ( bool bMPI = false )

Getting norm of vector.

Parameters

bMPI	Currently running under MPI or not

Returns: Norm value

Definition at line 232 of file KNMatrixOperation.cpp.

References CKNMPIManager::AllReduceDouble(), and LOOP_OPTIMIZE_COUNT.

Referenced by CKNLanczosTest::AuditResult_EV(), CKNLanczosResultAudit::AuditResult_EV(), CKNHamiltonianBuilder::BuildOffsiteMatrixFor10Band(), CKNLanczosMethod::DoResidualCheck(), CKNMatrixOperation::IsSame(), CKNLanczosMethod::LanczosIterationLoop(), and CKNLanczosMethod::MergeDegeneratedEigenvalues().

 {
     unsigned int    i;
     CKNComplex      PowerTotal;
     double          fTotal = 0.0;
     unsigned int    nLeft = m_nValueCount % LOOP_OPTIMIZE_COUNT;
     double          fNorm;
     double          *pReal = m_vectValueRealBuffer.data();
     double          *pImaginary = m_vectValueImaginaryBuffer.data();
 
 #pragma omp parallel for reduction(+:fTotal)
     for (i = 0; i < m_nValueCount; i++)
     {
         const double        fReal = pReal[i];
         const double        fImaginary = pImaginary[i];
 
         //fNorm = sqrt(m_vectValueRealBuffer[i] * m_vectValueRealBuffer[i] + m_vectValueImaginaryBuffer[i] * m_vectValueImaginaryBuffer[i]);
         /*fNorm = sqrt(fReal * fReal + fImaginary * fImaginary);
         fTotal += (fNorm * fNorm);*/
         fNorm = fReal * fReal + fImaginary * fImaginary;
         fTotal += fNorm;
     }
 
     if (bMPI)
         fTotal = CKNMPIManager::AllReduceDouble(fTotal);
     return sqrt(fTotal);
 }

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unsigned int CKNMatrixOperation::CKNVector::GetSize ( )

inline

Return Vector elements size.

Definition at line 71 of file KNMatrixOperation.h.

References m_nValueCount.

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bool CKNMatrixOperation::CKNVector::InsertVector	(	unsigned int	nStartIndex,
		CKNMatrixOperation::CKNVector *	pVector
	)

Parameters

nStartIndex	Start index that position of want to insert
pVector	Source vector

Returns: Success or fail

Definition at line 378 of file KNMatrixOperation.cpp.

References GetAt(), CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), and GetSize().

 {
     bool                    bRtn = false;
     unsigned int            i;
 
     if (nStartIndex > m_nValueCount || nStartIndex + pVector->GetSize() > m_nValueCount)
         return bRtn;
 
     for (i = 0; i < pVector->GetSize(); i++)
     {
         m_vectValueRealBuffer[nStartIndex + i] = pVector->GetAt(i).GetRealNumber();;
         m_vectValueImaginaryBuffer[nStartIndex + i] = pVector->GetAt(i).GetImaginaryNumber();
     }
 
     bRtn = true;
     return bRtn;
 }

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void CKNMatrixOperation::CKNVector::MinusVector ( CKNVector * vector )

Do minus operation between vectors.

Parameters

vector vector that is used in minus operation

Definition at line 322 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetAtPt(), CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), and GetSize().

Referenced by CKNLanczosTest::AuditResult_EV(), CKNLanczosResultAudit::AuditResult_EV(), CKNLanczosMethod::DoResidualCheck(), CKNMatrixOperation::Gram_schmidt(), CKNMatrixOperation::IsSame(), and CKNLanczosMethod::MergeDegeneratedEigenvalues().

 {
     unsigned int        i, nSize = GetSize();
     CKNComplex          *pOperand1, *pOperand2;
 
     if (nSize != vector->GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return;
     }
 
     for (i = 0; i < nSize; i++)
     {
         pOperand1 = GetAtPt(i);
         pOperand2 = vector->GetAtPt(i);
 
         SetAt(i, pOperand1->GetRealNumber() - pOperand2->GetRealNumber(), pOperand1->GetImaginaryNumber() - pOperand2->GetImaginaryNumber());
     }
 }

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void CKNMatrixOperation::CKNVector::Normalize ( bool bMPI = false )

Normalize vector with norm.

Parameters

bMPI	Operation with MPI environment or not

Definition at line 216 of file KNMatrixOperation.cpp.

Referenced by CKNMatrixOperation::Gram_schmidt(), and CKNLanczosMethod::LanczosIteration().

 {
     double  fVectorSize = GetNorm(bMPI);
     unsigned int        i;
 
     for (i = 0; i < m_nValueCount; i++)
     {
         m_vectValueRealBuffer[i] /= fVectorSize;
         m_vectValueImaginaryBuffer[i] /= fVectorSize;
     }
 }

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CKNComplex CKNMatrixOperation::CKNVector::operator* ( CKNVector & vector )

operation overload for dot product with reference parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 443 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetAt(), and GetSize().

 {
     CKNComplex Rtn;
     unsigned int        i, nSize = GetSize();
 
     if (nSize != vector.GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return Rtn;
     }
 
     for (i = 0; i < nSize; i++)
     {
         Rtn += (GetAt(i) * vector.GetAt(i));
     }
     return Rtn;
 }

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CKNComplex CKNMatrixOperation::CKNVector::operator* ( CKNVector * vector )

operation overload for dot product with pointer parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 434 of file KNMatrixOperation.cpp.

References operator*().

 {
     return operator*((*vector));
 }

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CKNMatrixOperation::CKNVector CKNMatrixOperation::CKNVector::operator+ ( CKNVector & vector )

operation overload for vector plus operation with reference parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 507 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetAt(), GetSize(), SetAt(), and SetSize().

 {
     CKNVector       rtnVector;
     unsigned int    i, nSize = GetSize();
 
     if (nSize != vector.GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return rtnVector;
     }
 
     rtnVector.SetSize(nSize);
     for (i = 0; i < nSize; i++)
     {
         rtnVector.SetAt(i, GetAt(i) + vector.GetAt(i));
     }
 
     return rtnVector;
 }

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CKNMatrixOperation::CKNVector CKNMatrixOperation::CKNVector::operator+ ( CKNVector * vector )

operation overload for vector plus operation with pointer parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 498 of file KNMatrixOperation.cpp.

 {
     return operator+((*vector));
 }

CKNMatrixOperation::CKNVector CKNMatrixOperation::CKNVector::operator- ( CKNVector & vector )

operation overload for vector minus operation with reference parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 474 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetAt(), GetSize(), SetAt(), and SetSize().

 {
     CKNVector           rtnVector;
     unsigned int        i, nSize = GetSize();
 
     if (nSize != vector.GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return rtnVector;
     }
 
     rtnVector.SetSize(nSize);
 
     for (i = 0; i < nSize; i++)
     {
         rtnVector.SetAt(i, GetAt(i) - vector.GetAt(i));
     }
     return rtnVector;
 }

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CKNMatrixOperation::CKNVector CKNMatrixOperation::CKNVector::operator- ( CKNVector * vector )

operation overload for vector minus operation with pointer parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 465 of file KNMatrixOperation.cpp.

 {
     return operator-((*vector));
 }

void CKNMatrixOperation::CKNVector::operator= ( CKNVector & vector )

operation overload for subsitution with reference parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 540 of file KNMatrixOperation.cpp.

References GetSize(), m_vectValueImaginaryBuffer, and m_vectValueRealBuffer.

 {
     unsigned int        i, nSize = vector.GetSize();
     double              *pReal = NULL, *pImaginary = NULL;
     double              *pSourceReal = NULL, *pSourceImagianry = NULL;
 
     SetSize(nSize);
 
     pReal = m_vectValueRealBuffer.data();
     pImaginary = m_vectValueImaginaryBuffer.data();
     pSourceReal = vector.m_vectValueRealBuffer.data();
     pSourceImagianry = vector.m_vectValueImaginaryBuffer.data();
 
 #pragma omp parallel for
     for (i = 0; i < nSize; i++)
     {
         pReal[i] = pSourceReal[i];
         pImaginary[i] = pSourceImagianry[i];
     }
 }

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void CKNMatrixOperation::CKNVector::operator= ( CKNVector * vector )

operation overload for subsitution with pointer parameter

Parameters

vector Vector operand

Returns: Operation result

Definition at line 531 of file KNMatrixOperation.cpp.

 {
     operator=((*vector));
 }

void CKNMatrixOperation::CKNVector::PlusVector ( CKNVector * vector )

Do plus operation between vectors.

Parameters

vector vector that is used in plus operation

Definition at line 345 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetAtPt(), CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), and GetSize().

 {
     unsigned int        i, nSize = GetSize();
     CKNComplex          *pOperand1, *pOperand2;
 
     if (nSize != vector->GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return;
     }
 
     for (i = 0; i < nSize; i++)
     {
         pOperand1 = GetAtPt(i);
         pOperand2 = vector->GetAtPt(i);
 
         SetAt(i, pOperand1->GetRealNumber() + pOperand2->GetRealNumber(), pOperand1->GetImaginaryNumber() + pOperand2->GetImaginaryNumber());
     }
 }

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void CKNMatrixOperation::CKNVector::ReorthogonalizationVector	(	CKNVector *	pVector,
		CKNComplex	complex
	)

Do reorthogonalization.

Parameters

pVector	Target vector for orthogonalization
complex	Input scalar

Definition at line 293 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), GetSize(), m_vectValueImaginaryBuffer, and m_vectValueRealBuffer.

 {
     unsigned int        i, nSize = GetSize();
     double              *pReal = NULL, *pImaginary = NULL;
     double              *pOperandReal = NULL, *pOperandImagianray = NULL;
     double              fReal = complex.GetRealNumber(), fImaginary = complex.GetImaginaryNumber();
 
     if (nSize != pVector->GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return;
     }
 
     pReal = m_vectValueRealBuffer.data();
     pImaginary = m_vectValueImaginaryBuffer.data();
     pOperandReal = pVector->m_vectValueRealBuffer.data();
     pOperandImagianray = pVector->m_vectValueImaginaryBuffer.data();
 
 #pragma omp parallel for
     for (i = 0; i < nSize; i++)
     {
         pReal[i] = pReal[i] - fReal* pOperandReal[i] + fImaginary * pOperandImagianray[i];
         pImaginary[i] = pImaginary[i] - fReal * pOperandImagianray[i] - fImaginary * pOperandReal[i];
     }
 }

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void CKNMatrixOperation::CKNVector::ResetValue ( )

Reset every element to zero.

Definition at line 114 of file KNMatrixOperation.cpp.

 {
     unsigned int        i;
 
     for (i = 0; i < GetSize(); i++)
     {
         m_vectValueRealBuffer[i] = 0.;
         m_vectValueImaginaryBuffer[i] = 0.;
     }
     
 }

void CKNMatrixOperation::CKNVector::ScalarDivision ( CKNComplex Scalar )

Scalar division operation.

Parameters

Scalar Scalar value that want to use in operation

Definition at line 164 of file KNMatrixOperation.cpp.

References CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), and CKNComplex::SetComplexNumber().

Referenced by CKNLanczosMethod::LanczosIterationLoop(), and operator/().

 {
     unsigned int            i;
     CKNComplex              tempComplex;
 
     for (i = 0; i < GetSize(); i++)
     {
         tempComplex.SetComplexNumber(m_vectValueRealBuffer[i], m_vectValueImaginaryBuffer[i]);
         tempComplex = tempComplex / Scalar;
 
         m_vectValueRealBuffer[i] = tempComplex.GetRealNumber();
         m_vectValueImaginaryBuffer[i] = tempComplex.GetImaginaryNumber();
     }
 }

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void CKNMatrixOperation::CKNVector::ScalarDivision ( double fScalar )

Scalar division operation.

Parameters

fScalar Scalar value that want to use in operation

Definition at line 182 of file KNMatrixOperation.cpp.

 {
     double                  *pReal = NULL, *pImaginary = NULL;
     unsigned int            i;
     unsigned int            nSize = GetSize();
 
     pReal = m_vectValueRealBuffer.data();
     pImaginary = m_vectValueImaginaryBuffer.data();
 
 #pragma omp parallel for
     for (i = 0; i < nSize ; i++)
     {
         /*m_vectValueRealBuffer[i] /= fScalar;
         m_vectValueImaginaryBuffer[i] /= fScalar;*/
         pReal[i] /= fScalar;
         pImaginary[i] /= fScalar;
     }
 }

void CKNMatrixOperation::CKNVector::ScalarMultiple ( CKNComplex Scalar )

Scalar multiple operation.

Parameters

Scalar Scalar value that want to use in operation

Definition at line 129 of file KNMatrixOperation.cpp.

References CKNComplex::GetImaginaryNumber(), CKNComplex::GetRealNumber(), and CKNComplex::SetComplexNumber().

Referenced by CKNLanczosTest::AuditResult_EV(), CKNLanczosResultAudit::AuditResult_EV(), CKNLanczosMethod::DoResidualCheck(), CKNMatrixOperation::Gram_schmidt(), CKNLanczosMethod::MergeDegeneratedEigenvalues(), and operator*().

 {
     unsigned int            i;
     CKNComplex              tempComplex;
 
     for (i = 0; i < GetSize(); i++)
     {
         tempComplex.SetComplexNumber(m_vectValueRealBuffer[i], m_vectValueImaginaryBuffer[i]);
         tempComplex = tempComplex * Scalar;
 
         m_vectValueRealBuffer[i] = tempComplex.GetRealNumber();
         m_vectValueImaginaryBuffer[i] = tempComplex.GetImaginaryNumber();
     }
 
     return;
 }

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void CKNMatrixOperation::CKNVector::ScalarMultiple ( double fScalar )

Scalar multiple operation.

Parameters

fScalar Scalar value that want to use in operation

Definition at line 149 of file KNMatrixOperation.cpp.

 {
     //double                    fReal, fImaginary;
     unsigned int            i;
 
     for (i = 0; i < GetSize(); i++)
     {
         m_vectValueRealBuffer[i] *= fScalar;
         m_vectValueImaginaryBuffer[i] *= fScalar;
     }
 }

void CKNMatrixOperation::CKNVector::ScalarMultiThanMinusVector	(	double	fScalar,
		CKNVector *	vector
	)

Do minus operation after scalar multiple to operand between vectors.

Parameters

fScalar	Scalar factor
vector	Vector operand for minus operation

Definition at line 264 of file KNMatrixOperation.cpp.

References ERROR_WRONG_ORDER_OPERATION, GetSize(), m_vectValueImaginaryBuffer, and m_vectValueRealBuffer.

Referenced by CKNLanczosMethod::LanczosIterationLoop().

 {
     unsigned int        i, nSize = GetSize();
     double              *pReal = NULL, *pImaginary = NULL;
     double              *pOperandReal = NULL, *pOperandImagianray = NULL;
 
     if (nSize != vector->GetSize())
     {
         throw ERROR_WRONG_ORDER_OPERATION;
         return;
     }
 
     pReal = m_vectValueRealBuffer.data();
     pImaginary = m_vectValueImaginaryBuffer.data();
     pOperandReal = vector->m_vectValueRealBuffer.data();
     pOperandImagianray = vector->m_vectValueImaginaryBuffer.data();
 
 #pragma omp parallel for
     for (i = 0; i < nSize; i++)
     {
         pReal[i] = pReal[i] - fScalar * pOperandReal[i];
         pImaginary[i] = pImaginary[i] - fScalar * pOperandImagianray[i];
     }
 }

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bool CKNMatrixOperation::CKNVector::Serialize	(	double *	pBuffer,
		bool	bStore
	)

Serialize vector.

Parameters

pBuffer	Saving/Loading buffer
bStore	Saving(true) or Loading(false)

Returns: Operation success or not

Definition at line 401 of file KNMatrixOperation.cpp.

Referenced by CKNMPIManager::ReceiveVectorSync(), and CKNMPIManager::SendVectorSync().

 {
     double              *pReal = NULL, *pImaginariy = NULL;
     bool                bRtn = false;
 
     if( NULL == pBuffer )
         return bRtn;
 
     if( bStore)
     {
         pReal = m_vectValueRealBuffer.data();
         memcpy(pReal, pBuffer, m_nValueCount * sizeof(double));
 
         pImaginariy = m_vectValueImaginaryBuffer.data();
         memcpy(pImaginariy, pBuffer + m_nValueCount, m_nValueCount * sizeof(double));
     }
     else
     {
         pReal = m_vectValueRealBuffer.data();
         memcpy(pBuffer, pReal, m_nValueCount * sizeof(double));
 
         pImaginariy = m_vectValueImaginaryBuffer.data();
         memcpy(pBuffer + m_nValueCount, pImaginariy, m_nValueCount * sizeof(double));
     }
 
     bRtn = true;
     return bRtn;
 }

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void CKNMatrixOperation::CKNVector::SetAt	(	unsigned int	nIndex,
		CKNComplex	value
	)

Set element value in specific index, Call by value.

Parameters

nIndex	Specific element index that want to set
value	element value

Definition at line 54 of file KNMatrixOperation.cpp.

References CKNComplex::GetImaginaryNumber(), and CKNComplex::GetRealNumber().

Referenced by CKNTBMS_Solver::ApplyPhPotential(), CKNHamiltonianBuilder::BuildHaaDiagonalFor10Band(), CKNHamiltonianBuilder::BuildHccDiagonalFor10Band(), CKNZincblendeParam::BuildMatrix(), CKNLanczosMethod::BuildWaveFunction(), CKNLanczosMethod::CalculateEigenVector(), CKNMatrixOperation::CKNDMatrix::GetColumnByVector(), CKNMatrixOperation::CKNDMatrix::GetRowByVector(), CKNLanczosMethod::LanczosIteration(), CKNMatrixOperation::MVMul(), CKNMatrixOperation::CKNCSR::operator*(), operator+(), operator-(), CKNLanczosMethod::RecalcuWaveFunction(), IKNGeometricUnitCellInfo::RotateAxis(), IKNGeometricUnitCellInfo::RotateNeighbor(), CKNHamiltonianBuilder::RotateTransMatrixFor10Band(), and CKNMPIManager::SplitVector().

 {
     SetAt(nIndex, value.GetRealNumber(), value.GetImaginaryNumber());
 }

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void CKNMatrixOperation::CKNVector::SetAt	(	unsigned int	nIndex,
		double	fReal,
		double	fImaginary
	)

Set element value in specific index.

Parameters

nIndex	Specific element index that want to set
fReal	Real number of element value
fImaginary	Imaginary number of element value

Definition at line 69 of file KNMatrixOperation.cpp.

References ERROR_OUT_OF_RANGE, and THROW_END_EXIT.

 {
     if (nIndex > GetSize())
     {
         THROW_END_EXIT(ERROR_OUT_OF_RANGE);
     }
 
     m_vectValueRealBuffer[nIndex] = fReal;
     m_vectValueImaginaryBuffer[nIndex] = fImaginary;
 }

void CKNMatrixOperation::CKNVector::SetAtEx	(	unsigned int	nIndex,
		CKNComplex *	pValue
	)

Set element value in specific index, Call by reference.

Definition at line 59 of file KNMatrixOperation.cpp.

References CKNComplex::GetImaginaryNumber(), and CKNComplex::GetRealNumber().

 {
     SetAt(nIndex, pValue->GetRealNumber(), pValue->GetImaginaryNumber());
 }

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void CKNMatrixOperation::CKNVector::SetSize ( unsigned int nSize )

Set Vector elements size.

Parameters

nSize Vector elements size

Definition at line 40 of file KNMatrixOperation.cpp.

Referenced by CKNLanczosMethod::AppendEigenVector(), CKNTBMS_Solver::ApplyPhPotential(), CKNLanczosTest::AuditResult_EV(), CKNLanczosResultAudit::AuditResult_EV(), CKNHamiltonianBuilder::BuildHonsiteBasicMatrixFor10Band(), CKNZincblendeParam::BuildMatrix(), CKNLanczosMethod::BuildWaveFunction(), CKNLanczosMethod::DoResidualCheck(), CKNMatrixOperation::CKNDMatrix::GetColumnByVector(), CKNMatrixOperation::CKNDMatrix::GetRowByVector(), CKNLanczosMethod::LanczosIteration(), CKNLanczosMethod::LanczosIterationLoop(), CKNLanczosMethod::MergeDegeneratedEigenvalues(), CKNMatrixOperation::MVMul(), CKNMatrixOperation::MVMulOptimal(), CKNMatrixOperation::CKNCSR::operator*(), operator+(), operator-(), IKNGeometricUnitCellInfo::RotateAxis(), IKNGeometricUnitCellInfo::RotateNeighbor(), CKNHamiltonianBuilder::RotateTransMatrixFor10Band(), CKNLanczosMethod::SortSolution(), and CKNMPIManager::SplitVector().

 {
     if (nSize == m_nValueCount)
         return;
 
     m_nValueCount = nSize;
     m_vectValueRealBuffer.resize(nSize);
     m_vectValueImaginaryBuffer.resize(nSize);
 }