QCModel.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_MODEL_H_
00021 #define QC_MODEL_H_
00022 
00023 
00024 #include "QCSymMatrix.hpp"
00025 
00026 
00027 
00033 class QCModel
00034 {
00035 
00037 public:
00038 
00043   typedef    QCSymMatrix     TDistanceMatrix;   
00044   typedef    QCSymMatrix     TOverlapMatrix;    
00045   typedef    QCSymMatrix     TDensityMatrix;    
00046   typedef    QCMatrix        TEigenVectMatrix;  
00047   typedef    QCSymMatrix     TFockMatrix;       
00048   typedef    QCSymMatrix     THamiltonMatrix;
00049 
00050 
00051 
00056   QCMatrix&    getSpdWorkingAB  (void) { return spdWorkingAB; }
00057   QCSymMatrix& getSpWorkingAA   (void) { return spWorkingAA; }
00058   QCMatrix&    getSpWorkingAB   (void) { return spWorkingAB; }
00059   QCSymMatrix& getSpWorkingBB   (void) { return spWorkingBB; }
00060   QCSymMatrix& getSpWorkingAA2  (void) { return spWorkingAA2; }
00061   QCSymMatrix& getSpWorkingBB2  (void) { return spWorkingBB2; }
00062   QCMatrix&    getSpWorkingAB2  (void) { return spWorkingAB2; }
00063 
00064 
00065 
00067 protected:
00068 
00072   QCModel (const int& nbAOsp, const int& nbAOspd);
00073 
00074 
00078   virtual ~QCModel (void);
00079 
00080 
00081   
00083 private:
00084 
00085 
00088 public:
00089 protected:
00090 
00096   QCMatrix    spdWorkingAB;
00097   QCSymMatrix spWorkingAA;
00098   QCMatrix    spWorkingAB;
00099   QCSymMatrix spWorkingBB;
00100   QCSymMatrix spWorkingAA2;
00101   QCSymMatrix spWorkingBB2;
00102   QCMatrix    spWorkingAB2;
00103 
00104 
00105 private:
00106 
00107 };
00108 
00109 #endif // QC_MODEL_H_

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