KNHamiltonianBuilder.h

Go to the documentation of this file.

#pragma once
#include "KNCommandFileParser.h"
#include "CKNAtomMapInfo.h"
#include "CKNGeometricParameter.h"
#include "KNMatrixOperation.h"
#include "KNGeometricAtom.h"
#include <map>

using namespace std;

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

    static bool                                     BuildHamiltonian(CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, LPNEIGHBOR_MAP_INFO lpMapInfo, CKNMatrixOperation::CKNCSR *pCSRResult, unsigned int fAtomStartID); 
    static void                                     ResetPeriodicBinding(CKNMatrixOperation::CKNCSR *pResult, LPNEIGHBOR_MAP_INFO lpMapInfo); 
    static void                                     FinalizeMatrixBuffer(); 

private:
    static void                                     BuildHccDiagonalFor10Band(CKNMatrixOperation::CKNVector *pVector, LPGEO_PARAMETER lpParameter); 
    static void                                     BuildHaaDiagonalFor10Band(CKNMatrixOperation::CKNVector *pVector, LPGEO_PARAMETER lpParameter); 
    static void                                     BuildHonsiteBasicMatrixFor10Band(CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteCation, LPGEO_PARAMETER lpParameter);  
    static void                                     BuildOffsiteMatrixFor10Band(GEO_PARAMETER &parameter, CKNMatrixOperation::CKNDMatrix *pMatrixACNbr, MATERIAL_INDEX materialFrom, MATERIAL_INDEX materialDest, CKNGeometricAtom::ATOM_TYPE type); 
    static bool                                     FillMatrixFor10Band(CKNMatrixOperation::CKNCSR *pResult, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam, LPNEIGHBOR_MAP_INFO lpMapInfo); 
    static void                                     BuildACCANeighborFor10Band(CKNMatrixOperation::CKNDMatrix *pMatrixACNbr, CKNMatrixOperation::CKNDMatrix *pMatrixCANbr, CKNCommandFileParser::LPINPUT_CMD_PARAM lpParam); 
    static void                                     InitMatirxsFor10BandFillMatrix(CKNMatrixOperation::CKNDMatrix *pMatrixTransAnion, CKNMatrixOperation::CKNDMatrix *pMatrixTransAnionTranspos, CKNMatrixOperation::CKNDMatrix *pMatrixTransCation, CKNMatrixOperation::CKNDMatrix *pMatrixTransCationTranspos, CKNMatrixOperation::CKNDMatrix *pMatrixTempSpinUp, CKNMatrixOperation::CKNDMatrix *pMatrixTempSpinUpResult, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteAnion, CKNMatrixOperation::CKNDMatrix *pMatrixHonsiteCation); 
    static void                                     RotateTransMatrixFor10Band(); 
    static void                                     InitTransMatrixFor10Band(); 
    static unsigned int                             m_fAtomIDStartIndex; 
    static unsigned int                             m_nBandSize; 
    static double                                   m_Trans_anion[4][4]; 
    static double                                   m_Trans_cation[4][4]; 


    static vector<CKNMatrixOperation::CKNDMatrix*>  m_vectMatrixNbr; 
    static map<int, unsigned int>                   m_mapMatrixIndex; 

};