Class for Schrodinger-Poisson solver. More...

#include "SPLoop.h"

Collaboration diagram for CSPLoop:

Public Member Functions
	CSPLoop (void)

	CSPLoop (bool bMPI)

	~CSPLoop (void)

unsigned int	ConstructionGeometric ()

unsigned int	BuildHamiltonian ()

bool	executeSPLoop ()

void	SetParam (CCommandFileParser::LPINPUT_CMD_PARAM lpParam)

void	Prepare ()

void	Finalize ()

Private Member Functions
void	Initialize ()

bool	MapZBandCB ()

bool	IsSatisfyCriteria ()

void	SolveSchroedinger (double pVA, double pEval, double **pWF)

void	SolvePoisson (CMatrixOperation::CVector pRHS, CMatrixOperation::CVector pSolution)

void	DumpSolution (double pVsol, double pQsol, NEIGHBOR_MAP_INFO *nbrmap)

void	Fermi_Dirac (CMatrixOperation::CVector *pWF, CLanczosMethod::LPEIGENVALUE_RESULT lpResult)

void	ApplyingPotential (CMatrixOperation::CVector *pVA)

void	SetInitialPotential (double potential, double impurity_position, bool bUseSplitVector)

void	GetChargeProfile (double impurity_position, double WF, CMatrixOperation::CVector charge)

LP_CONTACT_GROUP_INFO *	AllocateContactGrp (unsigned int &nRtn)

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

Private Attributes
CMatrixOperation::CCSR *	m_pHamiltonian

CMatrixOperation::CCSR *	m_pFDMPoisson

CGeometricShape	m_SchroedingerGeometric
	Geometric construction for Schroedinger. More...

CGeometricShape	m_PossionGeometric
	Geometric construction for Poisson. More...

bool	m_bMPI

CCommandFileParser::LPINPUT_CMD_PARAM	m_lpParam

double *	m_pMap

NEIGHBOR_MAP_INFO	m_SchroedingerMapInfo

NEIGHBOR_MAP_INFO	m_PossionMapInfo

double	m_fTotalSurfaceCount

CMatrixOperation::CVector	m_BiasVector

ConjugateGradientMethod	m_CG

CLanczosMethod	m_Lanczos

Detailed Description

Class for Schrodinger-Poisson solver.

Date: 05/Jan/2016

Definition at line 26 of file SPLoop.h.

Constructor & Destructor Documentation

CSPLoop::CSPLoop ( void )

Definition at line 12 of file SPLoop.cpp.

References Initialize().

 {
     Initialize();
 }

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CSPLoop::CSPLoop ( bool bMPI )

Definition at line 18 of file SPLoop.cpp.

References Initialize(), and m_bMPI.

 {
     Initialize();
     m_bMPI = bMPI;
 }

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CSPLoop::~CSPLoop ( void )

Definition at line 25 of file SPLoop.cpp.

 {
 //  Finalize();
 }

Member Function Documentation

LP_CONTACT_GROUP_INFO * CSPLoop::AllocateContactGrp ( unsigned int & nRtn )

private

Definition at line 666 of file SPLoop.cpp.

References ERROR_MALLOC, m_lpParam, and CCommandFileParser::INPUT_CMD_PARAM::nContactNumber.

Referenced by ConstructionGeometric().

 {
 
     unsigned int                    i;
     CONTACT_GROUP_INFO              **pContactGroup = NULL;
 
     pContactGroup = new LP_CONTACT_GROUP_INFO[m_lpParam->nContactNumber];
     if (NULL == pContactGroup)
         throw ERROR_MALLOC;
 
     for (i = 0; i < m_lpParam->nContactNumber; i++)
     {
         pContactGroup[i] = new CONTACT_GROUP_INFO;
     }
 
     return pContactGroup;
 }

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

private

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 474 of file SPLoop.cpp.

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

Referenced by BuildHamiltonian().

 {
     unsigned int                    nRowCount, nColumnCount;
     CMatrixOperation::CCSR          *pResult = NULL;
 
     pResult = new CMatrixOperation::CCSR();
     if (NULL == pResult)
         throw ERROR_MALLOC;
 
     nRowCount = (unsigned int)lpMapInfo->fItemCount * nMultipleSize;
     nColumnCount = (unsigned int)lpMapInfo->fItemCount * nMultipleSize;
     
     if (bMPI)
     {
         nColumnCount = (unsigned int)pGeometricShape->GetTotalAtomCount() * nMultipleSize;
         CMPIManager::LoadBlancing(nRowCount);
         nLBIndex = CMPIManager::InitCommunicationBufferMetric();
     }
 
     lpParam->nMatrixDemension = nColumnCount;
         
     pResult->SetRowCount(nRowCount);
     pResult->SetColumnCount(nColumnCount);
     pResult->BuildDataBuffer();
     pResult->SetFirstRowIndex(pGeometricShape->GetAtomStartID()*nMultipleSize);
 
     return pResult;
 }

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void CSPLoop::ApplyingPotential ( CMatrixOperation::CVector * pVA )

private

unsigned int CSPLoop::BuildHamiltonian ( )

< Building Schroedinger Hamiltonian

< Building Hamiltonian matrix

Definition at line 155 of file SPLoop.cpp.

References AllocateCSR(), CCommandFileParser::INPUT_CMD_PARAM::bSaveHamiltonian, CHamiltonianBuilder::BuildHamiltonian(), CGeometricShape::BuildPEHamiltonian(), CAN_NOT_LOAD_METERIAL_PARAM, CUtility::DumpCSR(), CGeometricShape::GetAtomStartID(), CMPIManager::IsRootRank(), m_bMPI, m_CG, m_Lanczos, m_lpParam, CGeometricShape::m_nAtomFirstLayer, CGeometricShape::m_nAtomLastLayer, m_pFDMPoisson, m_pHamiltonian, m_PossionGeometric, m_PossionMapInfo, m_SchroedingerGeometric, m_SchroedingerMapInfo, CCommandFileParser::INPUT_CMD_PARAM::nBandSize, CMatrixOperation::CCSR::nComponentsFirstUnitCell, CMatrixOperation::CCSR::nComponentsLastUnitCell, CLanczosMethod::SetLBIndex(), SHOW_SIMPLE_MSG, and CUtility::ShowMsg().

Referenced by SPLoopMain().

 {
     unsigned int        nRtnCode;
     int                 nLBIndex[2];
 
     m_pHamiltonian = AllocateCSR(nRtnCode, &m_SchroedingerMapInfo, m_lpParam, &m_SchroedingerGeometric, m_bMPI, nLBIndex[0], 10);
     m_Lanczos.SetLBIndex(nLBIndex[0]);
     
     SHOW_SIMPLE_MSG("-Building Hamiltonian Matrix\n");
     if (!CHamiltonianBuilder::BuildHamiltonian(m_lpParam, &m_SchroedingerMapInfo, m_pHamiltonian, m_SchroedingerGeometric.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;
     }
 
     m_pHamiltonian->nComponentsFirstUnitCell = m_SchroedingerGeometric.m_nAtomFirstLayer*m_lpParam->nBandSize;
     m_pHamiltonian->nComponentsLastUnitCell = m_SchroedingerGeometric.m_nAtomLastLayer*m_lpParam->nBandSize;
 
 
     if( m_lpParam->bSaveHamiltonian )
     {
         SHOW_SIMPLE_MSG("-Save Hamiltonian matrix to file\n");
         CUtility::DumpCSR(m_pHamiltonian, "Hamiltonian.dat", m_SchroedingerGeometric.GetAtomStartID());
     }
 
 
     m_pFDMPoisson = AllocateCSR(nRtnCode, &m_PossionMapInfo, m_lpParam, &m_PossionGeometric, m_bMPI, nLBIndex[1], 1);
     m_CG.SetLBIndex(nLBIndex[1]);
 
     if (CMPIManager::IsRootRank())
         CUtility::ShowMsg("-Building A-Matrix for PE\n");
     if (!m_PossionGeometric.BuildPEHamiltonian(m_lpParam, &m_PossionMapInfo, m_pFDMPoisson)) 
     {
         if (CMPIManager::IsRootRank())
             CUtility::ShowMsg("-Terminated program. Can't load meterial param information.\n");
         nRtnCode = CAN_NOT_LOAD_METERIAL_PARAM;
         //FinalEvn(pHamiltonian, lpParam, pKValue, &PE_mapInfo, &PE_GeometricShape, bMPI);
         return nRtnCode;
     }
 
     if( m_lpParam->bSaveHamiltonian )
     {
         if (CMPIManager::IsRootRank())
             CUtility::ShowMsg("-Save Poisson matrix to file\n");
         CUtility::DumpCSR(m_pFDMPoisson, "PoissonAmatrix.dat", m_PossionGeometric.GetAtomStartID(), 1);
     }
 
     
     return nRtnCode;
 }

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unsigned int CSPLoop::ConstructionGeometric ( )

< Building Schroedinger Geometric - Start

< Building Poisson Geometric - Start

< Creating contact group object

< Building Poisson Geometric - End

Definition at line 41 of file SPLoop.cpp.

References AllocateContactGrp(), CMPIManager::AllReduceDouble(), CGeometricShape::BuildPEBiasVector(), CALCULATION_SUCCESS, CAN_MAPPING_ZB_TO_CB, CGeometricShape::ConstructBasicGeometric(), CGeometricShape::ConstructContactRegionOnPoissonGrid(), CUBIC, NEIGHBOR_MAP_INFO::fItemCount, CGeometricShape::GetSurfaceAtomList(), CMPIManager::IsRootRank(), m_BiasVector, m_bMPI, m_fTotalSurfaceCount, m_lpParam, m_pMap, m_PossionGeometric, m_PossionMapInfo, m_SchroedingerGeometric, m_SchroedingerMapInfo, MapZBandCB(), CCommandFileParser::INPUT_CMD_PARAM::nContactNumber, CCommandFileParser::INPUT_CMD_PARAM::nDirectionSingle, CGeometricShape::SetMatchingUnitcellCount(), CGeometricShape::SetupPEBoundaryCondition(), SHOW_SIMPLE_MSG, CUtility::ShowMsg(), and CCommandFileParser::INPUT_CMD_PARAM::szStructureType.

Referenced by SPLoopMain().

 {
     unsigned int                                        nResultCode;
     bool                                                bRtn = false;
     char                                                szMsg[1024];
     double                                              fSurfaceCount;
     char                                                szStruct[1024];
     CONTACT_GROUP_INFO                                  **pContactGrp = NULL;
 
     nResultCode = m_SchroedingerGeometric.ConstructBasicGeometric(m_lpParam, &m_SchroedingerMapInfo, m_bMPI);
     if( CALCULATION_SUCCESS != nResultCode )
         return false;
     SHOW_SIMPLE_MSG("-Schroedinger geometry construction completed!\n");
     m_pMap = (double*)malloc(sizeof(double)*m_SchroedingerMapInfo.fItemCount);
 
     fSurfaceCount = (double)m_SchroedingerGeometric.GetSurfaceAtomList()->size();
     m_fTotalSurfaceCount = CMPIManager::AllReduceDouble(fSurfaceCount);
 
     if (CMPIManager::IsRootRank())
     {
         sprintf(szMsg, "-Surface atom counts: %d\n", (int)m_fTotalSurfaceCount);
         CUtility::ShowMsg(szMsg);
     }
 
     strcpy(szStruct, m_lpParam->szStructureType);
     strcpy(m_lpParam->szStructureType, CUBIC);
     switch(m_lpParam->nDirectionSingle)
     {
     case 100:
         m_PossionGeometric.SetMatchingUnitcellCount(4);
         break;
     case 110:
         break;
     case 111:
         break;
     }
     nResultCode = m_PossionGeometric.ConstructBasicGeometric(m_lpParam, &m_PossionMapInfo, m_bMPI);
     if( CALCULATION_SUCCESS != nResultCode )
         return false;
 
     SHOW_SIMPLE_MSG("-Poisson geometry construction completed!\n");
 
     strcpy(m_lpParam->szStructureType, szStruct);
 
     if(m_lpParam->nContactNumber > 0)
     {
         pContactGrp = AllocateContactGrp(nResultCode); 
         m_PossionGeometric.ConstructContactRegionOnPoissonGrid(m_lpParam, &m_PossionMapInfo, pContactGrp);
         m_PossionGeometric.BuildPEBiasVector(m_lpParam, &m_PossionMapInfo, pContactGrp, &m_BiasVector);
 
         SHOW_SIMPLE_MSG("-Contact and bias vector construction completed!\n");
     }
 
     m_PossionGeometric.SetupPEBoundaryCondition(m_lpParam, pContactGrp);
 
     if( NULL != pContactGrp )
         delete[] pContactGrp;
 
     if( !MapZBandCB() )
     {
         SHOW_SIMPLE_MSG("-Terminated program. ZB grid doesn't map with CB grid.\n");
         nResultCode = CAN_MAPPING_ZB_TO_CB;
     }
     
     return nResultCode;
 }

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void CSPLoop::DumpSolution	(	double *	pVsol,
		double *	pQsol,
		NEIGHBOR_MAP_INFO *	nbrmap
	)

private

Definition at line 375 of file SPLoop.cpp.

References CMPIManager::Barrier(), NEIGHBOR_MAP_INFO::fItemCount, CMPIManager::GetCurrentRank(), CMPIManager::GetTotalNodeCount(), CMPIManager::IsDeflationRoot(), CMPIManager::IsRootRank(), NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, and NEIGHBOR_MAP_INFO::pfZ_Coordination.

Referenced by executeSPLoop().

 {
     unsigned int                nSize = (unsigned int)nbrmap->fItemCount;
     char                    szOpt[1024], szFileName[1024];
     int                     i, k;
     FILE                    *out;
         
     if (false == CMPIManager::IsDeflationRoot())
         return;
 
     if( CMPIManager::IsRootRank() )
     {
 #ifdef _WIN32
         _mkdir("result");
 #else
         mkdir("result", 0777);
 #endif
         }
 
     if( CMPIManager::IsRootRank() )
         strcpy(szOpt, "wt");
     else
         strcpy(szOpt, "at");
 
 #ifdef _WIN32
     strcpy(szFileName, "result\\solution.dat");
 #else
     strcpy(szFileName, "result/solution.dat");
 #endif //_WIN32
         
     for (k = 0; k < CMPIManager::GetTotalNodeCount(); ++k)
     {
         if (k == CMPIManager::GetCurrentRank())
         {
             if (NULL != (out = fopen(szFileName, szOpt)))
             {
                 for (i = 0; i < nSize; i++)
                     fprintf(out,"%13.6e %13.6e %13.6e %13.6e %13.6e\n", nbrmap->pfX_Coordination[i], nbrmap->pfY_Coordination[i], nbrmap->pfZ_Coordination[i], pVsol[i], pQsol[i]);
                     
                 fclose(out);
                 
             }
             
         }
             
         CMPIManager::Barrier();
         
     }
 }

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bool CSPLoop::executeSPLoop ( )

Definition at line 210 of file SPLoop.cpp.

Referenced by SPLoopMain().

 {
 /*
 #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
 */
     double                                      *pVnow = NULL, *pVold = NULL;
     //CMatrixOperation::CVector                         WF;
     double                                      *pEV = NULL;
     double                                      **pWF = NULL;
     double                                      Efold, Efnow;
     double                                      *fPUnitLength = m_PossionGeometric.GetUnitCellLength();
     double                                      RHSscaler = Qo/fPUnitLength[0]/fPUnitLength[1]/fPUnitLength[2]/NM/NM/NM;
     double                                                                          spMSE = 0.0;
     char                                        szMsg[1024];
     
     CMatrixOperation::CVector                           charge, poissonRHS, poissonSolution;
     unsigned int                                    i, j;
 
 #ifdef USE_XEONPHI
 
     double *phi_local_real = NULL;
     double *phi_local_imaginary = NULL;
     unsigned int *phi_local_row = NULL;
     unsigned int *phi_local_col = NULL;
     unsigned int phi_local_size = 0;
     unsigned int phi_local_row_size = 0;
     unsigned int phi_local_col_size = 0;
 
         CMPIManager::SetPhiTid(&phi_tid);
 
         phi_local_real = m_pHamiltonian->m_vectValueRealBuffer.data();
         phi_local_imaginary = m_pHamiltonian->m_vectValueImaginaryBuffer.data();
         phi_local_row = m_pHamiltonian->m_vectRow.data();
         phi_local_col = m_pHamiltonian->m_vectColumn.data();
         phi_local_size = m_pHamiltonian->GetNoneZeroCount();
         phi_local_row_size = m_pHamiltonian->m_vectRow.size();
         phi_local_col_size = m_pHamiltonian->m_vectColumn.size();
 #pragma offload_transfer target(mic:phi_tid) \
         nocopy(phi_local_real[0:phi_local_size]      : ALLOC) \
         nocopy(phi_local_imaginary[0:phi_local_size] : ALLOC) \
         nocopy(phi_local_row[0:phi_local_row_size]   : ALLOC) \
         nocopy(phi_local_col[0:phi_local_col_size]   : ALLOC)
 
 #endif // USE_XEONPHI
 
     pVnow = new double[(unsigned int)m_SchroedingerMapInfo.fItemCount];
     pVold = new double[(unsigned int)m_SchroedingerMapInfo.fItemCount];
     Efold = 0.0;
     Efnow = 0.0;
 
     pEV = new double[m_lpParam->nFindingEigenValueCount*(unsigned int)m_lpParam->fKPoints];
     pWF = new double*[m_lpParam->nFindingEigenValueCount];
     for( i = 0 ; i < m_lpParam->nFindingEigenValueCount ; ++ i )
         pWF[i] = new double[CMPIManager::GetCurrentLoadBalanceCount(m_Lanczos.GetLBIndex())];
 
     //VA.SetSize(m_PossionMapInfo.fItemCount);
     //WF.SetSize(m_SchroedingerMapInfo.fItemCount);
 
     CTimeMeasurement::TotalMeasurementStart();
 
     double impurity_position[3];
     int tempnCell;
     tempnCell = floor(m_lpParam->fShapeLength[0][0] / m_lpParam->fUnitcellLength[0]);
     impurity_position[0] = (double)tempnCell / 2.0 * m_lpParam->fUnitcellLength[0];
     tempnCell = floor(m_lpParam->fShapeLength[0][1] / m_lpParam->fUnitcellLength[1]);
     impurity_position[1] = (double)tempnCell / 2.0 * m_lpParam->fUnitcellLength[1];
     tempnCell = floor(m_lpParam->fShapeLength[0][2] / m_lpParam->fUnitcellLength[2]);
     impurity_position[2] = (double)tempnCell / 2.0 * m_lpParam->fUnitcellLength[2];
 
     SetInitialPotential(pVnow, impurity_position, true);
     charge.SetSize((unsigned int)m_SchroedingerMapInfo.fItemCount);
     poissonRHS.SetSize((unsigned int)m_PossionMapInfo.fItemCount);
     poissonSolution.SetSize((unsigned int)m_PossionMapInfo.fItemCount);
 
     int nIteration = 0;
 
     while(1)
     {
         nIteration++;
 
         SolveSchroedinger(pVnow, pEV, pWF);
         Efnow = pEV[0];
         GetChargeProfile(impurity_position, pWF, &charge);
         
         for( i = 0 ; i < (unsigned int)m_SchroedingerMapInfo.fItemCount ; ++ i )
                 poissonRHS.SetAt(m_pMap[i], charge.GetAt(i).GetRealNumber() * RHSscaler, 0.0);
 
         if(m_lpParam->nContactNumber > 0)
             poissonRHS.PlusVector(&m_BiasVector);
 
         SolvePoisson(&poissonRHS, &poissonSolution);
 
         spMSE = fabs(Efnow-Efold);
 
         Efold = Efnow;
 
         for( i = 0 ; i < (unsigned int)m_SchroedingerMapInfo.fItemCount ; ++ i )
         {
             pVold[i] = pVnow[i];
             pVnow[i] = poissonSolution.GetAt(m_pMap[i]).GetRealNumber();
         }
 
         if(spMSE < 1e-5 || nIteration > 500)
         {
             if (CMPIManager::IsRootRank())
             {
                 if(spMSE < 1e-5)
                     sprintf(szMsg, "-Met convergence criteria at iteration %d with MSE = %.6e. Dumping solution..\n", nIteration, spMSE);
                 else if(nIteration > 500)
                     sprintf(szMsg, "-No convergence within 500 iterations. Dumping solution..\n");
                 CUtility::ShowMsg(szMsg);
             }
             
             for( i = 0 ; i < (unsigned int)m_SchroedingerMapInfo.fItemCount ; ++ i )
                 pVnow[i] = 0.5*pVnow[i] + 0.5*pVold[i];
 
             DumpSolution(pVnow, charge.m_vectValueRealBuffer.data(), &m_SchroedingerMapInfo);
             break;
         }
         else
         {
             if( CMPIManager::IsRootRank() )
             {
                 sprintf(szMsg, "-MSE = %.6e at Iteration %d\n", spMSE, nIteration);
                 CUtility::ShowMsg(szMsg);
             }
 
             for( i = 0 ; i < (unsigned int)m_SchroedingerMapInfo.fItemCount ; ++ i )
                 pVnow[i] = 0.5*pVnow[i] + 0.5*pVold[i];
         }
     }
 
     CHamiltonianBuilder::FinalizeMatrixBuffer();
 
     CTimeMeasurement::TotalMeasurementEnd();
     CLanczosMethod::ShowLanczosWorkingTime();
 
 #ifdef USE_XEONPHI
     
 #pragma offload_transfer target(mic:phi_tid) \
     nocopy(phi_local_real      : FREE) \
     nocopy(phi_local_imaginary : FREE) \
     nocopy(phi_local_row       : FREE) \
     nocopy(phi_local_col       : FREE)
 
 #endif // USE_XEONPHI
 
     delete [] pEV;
     for( i = 0 ; i < m_lpParam->nFindingEigenValueCount ; ++ i )
         delete [] pWF[i];
     delete [] pWF;
 
     return true;
 }

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void CSPLoop::Fermi_Dirac	(	CMatrixOperation::CVector *	pWF,
		CLanczosMethod::LPEIGENVALUE_RESULT	lpResult
	)

private

Definition at line 534 of file SPLoop.cpp.

References CLanczosMethod::EIGENVALUE_RESULT::pWaveFunctions.

 {
     *pWF = lpResult->pWaveFunctions[0];
 }

void CSPLoop::Finalize ( )

Definition at line 688 of file SPLoop.cpp.

References CMatrixOperation::CVector::Finalize(), FREE_MEM, CMatrixOperation::FreeCSR(), CGeometricShape::FreeMapInfo(), m_BiasVector, m_pFDMPoisson, m_pHamiltonian, m_pMap, m_PossionMapInfo, and m_SchroedingerMapInfo.

Referenced by SPLoopMain().

 {
     CGeometricShape::FreeMapInfo(&m_SchroedingerMapInfo);
     CGeometricShape::FreeMapInfo(&m_PossionMapInfo);
 
     FREE_MEM(m_pMap);
 
     m_BiasVector.Finalize();
     CMatrixOperation::FreeCSR(m_pHamiltonian);
     CMatrixOperation::FreeCSR(m_pFDMPoisson);
     //Initialize();
 }

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void CSPLoop::GetChargeProfile	(	double *	impurity_position,
		double **	WF,
		CMatrixOperation::CVector *	charge
	)

private

Definition at line 425 of file SPLoop.cpp.

References NEIGHBOR_MAP_INFO::fItemCount, m_SchroedingerMapInfo, NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, NEIGHBOR_MAP_INFO::pfZ_Coordination, and CMatrixOperation::CVector::SetAt().

Referenced by executeSPLoop().

 {
     double myx, myy, myz, distance;
 
     for (unsigned int i = 0; i < (unsigned int)m_SchroedingerMapInfo.fItemCount; i++)
     {
             myx = (m_SchroedingerMapInfo.pfX_Coordination[i] - impurity_position[0]);
             myy = (m_SchroedingerMapInfo.pfY_Coordination[i] - impurity_position[1]);
             myz = (m_SchroedingerMapInfo.pfZ_Coordination[i] - impurity_position[2]);
             
             distance = sqrt(myx*myx + myy*myy + myz*myz);
             
             if (distance < 1.0e-5)
                     charge->SetAt(i, WF[0][i]-1.0, 0.0);
             else
                     charge->SetAt(i, WF[0][i], 0.0);
     }
 
 }

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void CSPLoop::Initialize ( )

private

Definition at line 30 of file SPLoop.cpp.

References m_bMPI, m_fTotalSurfaceCount, m_lpParam, m_pFDMPoisson, m_pHamiltonian, and m_pMap.

Referenced by CSPLoop().

 {   
     m_lpParam = NULL;
     m_bMPI = true;
     m_fTotalSurfaceCount = 0.0;
     m_pHamiltonian = NULL;
     m_pFDMPoisson = NULL;
     m_pMap = NULL;
 }

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bool CSPLoop::IsSatisfyCriteria ( )

private

Definition at line 503 of file SPLoop.cpp.

 {
     bool                bRtn = false;
 
     bRtn = true;
     return bRtn;
 }

bool CSPLoop::MapZBandCB ( )

private

Definition at line 112 of file SPLoop.cpp.

References NEIGHBOR_MAP_INFO::fItemCount, FREE_MEM, GENERAL_TOLERANCE, CMPIManager::IsRootRank(), CMatrixOperation::IsSame(), m_pMap, m_PossionMapInfo, m_SchroedingerMapInfo, NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, and NEIGHBOR_MAP_INFO::pfZ_Coordination.

Referenced by ConstructionGeometric().

 {
     unsigned int                    i, j;
     unsigned int                    nMatchCase = 0;
     bool                            *pChecked = (bool*)malloc(sizeof(bool)*(unsigned int)m_PossionMapInfo.fItemCount);
     bool                            bRtn = false;
 
     memset(pChecked, false, sizeof(bool)*(unsigned int)m_PossionMapInfo.fItemCount);
 
     if( CMPIManager::IsRootRank() )
         i = 0;
 
     for( i = 0 ; i < (unsigned int)m_SchroedingerMapInfo.fItemCount ; ++ i )
     {
         for( j = 0 ; j < (unsigned int)m_PossionMapInfo.fItemCount ; ++ j )
         {
             if( pChecked[j] )
                 continue;
 
             if( CMatrixOperation::IsSame(m_SchroedingerMapInfo.pfX_Coordination[i], m_PossionMapInfo.pfX_Coordination[j], GENERAL_TOLERANCE))
             {
                 if( CMatrixOperation::IsSame(m_SchroedingerMapInfo.pfY_Coordination[i], m_PossionMapInfo.pfY_Coordination[j], GENERAL_TOLERANCE))
                 {
                     if( CMatrixOperation::IsSame(m_SchroedingerMapInfo.pfZ_Coordination[i], m_PossionMapInfo.pfZ_Coordination[j], GENERAL_TOLERANCE))
                     {
                         m_pMap[i] = j;
                         pChecked[j] = true;
                         nMatchCase++;
                         break;
                     }
                 }
             }
         }
     }
 
     if( nMatchCase == (unsigned int)m_SchroedingerMapInfo.fItemCount )
         bRtn = true;
 
     FREE_MEM(pChecked);
 
     return bRtn;
 }

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void CSPLoop::Prepare ( )

Definition at line 684 of file SPLoop.cpp.

Referenced by SPLoopMain().

685 {

686 }

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void CSPLoop::SetInitialPotential	(	double *	potential,
		double *	impurity_position,
		bool	bUseSplitVector
	)

private

Definition at line 445 of file SPLoop.cpp.

References NEIGHBOR_MAP_INFO::fItemCount, CMPIManager::IsRootRank(), m_SchroedingerMapInfo, NEIGHBOR_MAP_INFO::pfX_Coordination, NEIGHBOR_MAP_INFO::pfY_Coordination, NEIGHBOR_MAP_INFO::pfZ_Coordination, and CUtility::ShowMsg().

Referenced by executeSPLoop().

 {
     double myx, myy, myz, distance;
 
     for (unsigned int i = 0; i < (unsigned int)m_SchroedingerMapInfo.fItemCount; i++)
     {
             myx = (m_SchroedingerMapInfo.pfX_Coordination[i] - impurity_position[0]);
             myy = (m_SchroedingerMapInfo.pfY_Coordination[i] - impurity_position[1]);
             myz = (m_SchroedingerMapInfo.pfZ_Coordination[i] - impurity_position[2]);
             
             distance = sqrt(myx*myx + myy*myy + myz*myz);
             
             if (distance < 1.0e-5)
                     potential[i] = -3.782;
             else
                     potential[i] = 0.0;
     }
 
     if (CMPIManager::IsRootRank())
         CUtility::ShowMsg("-Phospher potential plungged\n");
 }

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void CSPLoop::SetParam ( CCommandFileParser::LPINPUT_CMD_PARAM lpParam )

inline

Definition at line 36 of file SPLoop.h.

References m_lpParam.

Referenced by SPLoopMain().

36 { m_lpParam = lpParam; };

CSPLoop::m_lpParam

CCommandFileParser::LPINPUT_CMD_PARAM m_lpParam

Definition: SPLoop.h:58

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void CSPLoop::SolvePoisson	(	CMatrixOperation::CVector *	pRHS,
		CMatrixOperation::CVector *	pSolution
	)

private

Definition at line 511 of file SPLoop.cpp.

References CMatrixOperation::CVector::GetNorm(), CMPIManager::IsRootRank(), m_bMPI, m_CG, m_lpParam, m_pFDMPoisson, and CUtility::ShowMsg().

Referenced by executeSPLoop().

 {
     ConjugateGradientMethod                             cg;
 
     double fErrorNorm, fNorm;
 
     cg.SetLBIndex(m_CG.GetLBIndex());
     if (CMPIManager::IsRootRank())
         CUtility::ShowMsg("-Start conjugate gradient iteration\n\n");
 
     cg.DoCongugateGradientMethod(m_pFDMPoisson,pRHS,pSolution, m_lpParam,m_bMPI);
 
     if (CMPIManager::IsRootRank())
         CUtility::ShowMsg("\n-Finished conjugate gradient iteration\n\n");
 
     fErrorNorm = m_CG.TestCGSolution(m_pFDMPoisson, pSolution, pRHS);
     fNorm = pRHS->GetNorm(m_bMPI);
 
     if (CMPIManager::IsRootRank())
         printf("-Error norm = %15.10e, Vector norm = %15.10e \n",fErrorNorm, fNorm);
 }

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void CSPLoop::SolveSchroedinger	(	double *	pVA,
		double *	pEval,
		double **	pWF
	)

private

< Calculating k points

< Calculating phase

< Launching lanczos method

< Release memery for lanczos result

< Calculating phase

Definition at line 539 of file SPLoop.cpp.

Referenced by executeSPLoop().

 {
     CMatrixOperation::CCSR                      *plocalH = NULL;
     CMatrixOperation::CCSR                      *plocalHm1 = NULL;
     CMatrixOperation::CCSR                      *plocalHp1 = NULL;
     double                                      *pKValue[3] = {NULL, NULL, NULL};
     unsigned int                                i, j;
     char                                        szMsg[1024];
     CLanczosMethod::LPEIGENVALUE_RESULT         lpResult = NULL;
     int                                         NumK = 1;
     int                                         nSolIndex = 0;
     int                                         nLoopCount = 0;
 
 #ifdef USE_XEONPHI
 
     double *phi_local_real = NULL;
     double *phi_local_imaginary = NULL;
     unsigned int *phi_local_row = NULL;
     unsigned int *phi_local_col = NULL;
     unsigned int phi_local_size = 0;
     unsigned int phi_local_row_size = 0;
     unsigned int phi_local_col_size = 0;
         
     phi_local_real = m_pHamiltonian->m_vectValueRealBuffer.data();
     phi_local_imaginary = m_pHamiltonian->m_vectValueImaginaryBuffer.data();
     phi_local_row = m_pHamiltonian->m_vectRow.data();
     phi_local_col = m_pHamiltonian->m_vectColumn.data();
     phi_local_size = m_pHamiltonian->GetNoneZeroCount();
     phi_local_row_size = m_pHamiltonian->m_vectRow.size();
     phi_local_col_size = m_pHamiltonian->m_vectColumn.size();
 
 #endif
 
     m_pHamiltonian->DiagonalOperation(pVA, (unsigned int)m_SchroedingerMapInfo.fItemCount, CMatrixOperation::CCSR::PLUS, true, m_lpParam->nBandSize);
 
     CUtility::GetKValues(m_lpParam, pKValue); 
     for (i = 0; i < (unsigned int)m_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 == m_SchroedingerGeometric.RefillPeriodicBinding(m_pHamiltonian, m_lpParam, &m_SchroedingerMapInfo, i, fKValue, m_lpParam->nBandSize, false)) 
             continue;
 
 
 #ifdef USE_XEONPHI
 
 #pragma offload_transfer target(mic:phi_tid) \
     in(phi_local_real[0:phi_local_size]      : REUSE) \
     in(phi_local_imaginary[0:phi_local_size] : REUSE) \
     in(phi_local_row[0:phi_local_row_size]   : REUSE) \
     in(phi_local_col[0:phi_local_col_size]   : REUSE)
 
 #endif
         lpResult = m_Lanczos.DoLanczosMethod(m_pHamiltonian,
                                             m_lpParam->nLanczosIterationCount,
                                             m_lpParam->nCheckEigenvalueInterval,
                                             m_lpParam->nFindingEigenValueCount,
                                             m_lpParam->fevMin,
                                             m_lpParam->fevMax,
                                             m_lpParam->fConvergeceCriteria,
                                             m_lpParam->bDoSelectiveReorthogonalization,
                                             m_lpParam->bCalculateEigenVectors,
                                             m_lpParam->bCalculateWaveFunction,
                                             m_lpParam->load_in_MIC,
                                             plocalH,   // ADDED
                                             plocalHm1, // ADDED
                                             plocalHp1);// ADDED
 
         if (CMPIManager::IsMultiLevelMPI())
         {
             if (CMPIManager::IsRootRank())
                 CUtility::ShowMsg("-Calculating degenerated eigenvalues\n");
             m_Lanczos.MergeDegeneratedEigenvalues(lpResult, m_lpParam->nFindingDegeneratedEVCount, m_pHamiltonian, plocalH, plocalHm1, plocalHp1);
             if( m_lpParam->bCalculateWaveFunction )
                 m_Lanczos.RecalcuWaveFunction(lpResult);
         }
 
         if (CMPIManager::IsDeflationRoot())
             m_Lanczos.SortSolution(lpResult);
         
         CLanczosMethod::ShowLanczosResult(lpResult, m_lpParam->bCalculateEigenVectors, m_lpParam->bCalculateWaveFunction, fKValue, i);
         
         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);
         }
         else
             lpResult->pEigenValues = (double*)malloc(sizeof(double)*lpResult->nEigenValueCount);
 
         CMPIManager::BroadcastDouble(lpResult->pEigenValues, lpResult->nEigenValueCount);
 
 #ifdef _WIN32
         nLoopCount = min((int)m_lpParam->nFindingEigenValueCount, (int)lpResult->nEigenValueCount);
 #else
         nLoopCount = std::min((int)m_lpParam->nFindingEigenValueCount, (int)lpResult->nEigenValueCount);
 #endif
 
         for( j = 0 ; j < nLoopCount ; ++ j )
         {
             memcpy(pWF[nSolIndex], lpResult->pWaveFunctions[j].m_vectValueRealBuffer.data(), lpResult->pWaveFunctions[j].GetSize()*sizeof(double));
             pEval[nSolIndex++] = lpResult->pEigenValues[j];
             //pEval[nSolIndex++] = 0.1;
         }
 
         CLanczosMethod::ReleaseResult(lpResult, true); 
 
         //CHamiltonianBuilder::ResetPeriodicBinding(m_pHamiltonian, &m_SchroedingerMapInfo); ///< Reset hamlitonian before calculating phase
         if (false == m_SchroedingerGeometric.RefillPeriodicBinding(m_pHamiltonian, m_lpParam, &m_SchroedingerMapInfo, i, fKValue, m_lpParam->nBandSize, true)) 
             continue;
     }
 
     m_pHamiltonian->DiagonalOperation(pVA, (unsigned int)m_SchroedingerMapInfo.fItemCount, CMatrixOperation::CCSR::MINUS, true, m_lpParam->nBandSize);
 
 }