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_