QCHamiltonGtr.hpp

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00001 //*****************************************************************************//
00002 //                                                                             //
00003 //   Copyright (c) 2001                                                        //
00004 //      INRIA                                                                  //
00005 //      54600 VILLERS LES NANCY                                                //
00006 //      France                                                                 //
00007 //                                                                             //
00008 //*****************************************************************************//
00009 //                                                                             //
00010 //               *** NOTICE OF PROPRIETARY INFORMATION ***                     //
00011 //                                                                             //
00012 // The information contained in this file is considered proprietary and the    //
00013 // exclusive property of  INRIA. This information may not be disclosed,        //
00014 // duplicated or used, in whole or in part, for  any purpose  whatsoever       //
00015 // without express written authorization from INRIA                            //
00016 //                                                                             //
00017 //*****************************************************************************//
00018 
00019 
00020 #ifndef QC_HAMILTON_GTR_H_
00021 #define QC_HAMILTON_GTR_H_
00022 
00023 
00024 #include "QCMatElemGtr.hpp"
00025 #include "QCPoint.hpp"
00026 
00027 
00028 class QCRepInterElec;
00029 class QCSymMatrix;
00030 class QCSystem;
00031 class QCSubDomain;
00032 class QCGeneralData;
00033 
00034 
00040 template <class TPMatrix>
00041 class QCHamiltonGtr :
00042   public QCMatElemGtr<TPMatrix>
00043 {
00044 
00046 public:
00047 
00048 
00052   QCHamiltonGtr (void);
00053 
00054 
00055 
00059   virtual ~QCHamiltonGtr (void);
00060 
00061 
00062 
00066   template <class TPManager>
00067   void computeElems (TPManager& manager,
00068                      typename TPManager::TSystem::QCIterator& workingSystem);
00069 
00070 
00071   
00072   
00076   template <class TPParam>
00077   void completeElems (const TPParam *    QCRestrict params,
00078                       const QCSubDomain& QCRestrict workingDomain,
00079                       const QCSubDomain& QCRestrict remoteDomain,
00080                       QCRepInterElec& QCRestrict repInterElecIntegrals,
00081                       QCSymMatrix&    QCRestrict hamiltonHAA,
00082                       const QCGeneralData&       data,
00083                       int                        step,
00084                       int                        nbDomains);
00085 
00086 
00087 
00088 
00089 
00091 protected:
00092 
00093 
00095 private:
00096 
00097 
00098 
00101 public:
00102 protected:
00103 private:
00104 
00105 };
00106 
00107 #endif // QC_HAMILTON_GTR_H_

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