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00028 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031
00032 #ifndef _chemistry_qc_mbptr12_vxbeval_h
00033 #define _chemistry_qc_mbptr12_vxbeval_h
00034
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/mbptr12/mbptr12.h>
00037 #include <chemistry/qc/mbptr12/linearr12.h>
00038 #include <chemistry/qc/mbptr12/vxb_eval_info.h>
00039 #include <chemistry/qc/mbptr12/vxb_eval_sbs_a.h>
00040 #include <chemistry/qc/mbptr12/vxb_eval_abs_a.h>
00041
00042 namespace sc {
00043
00044 class MBPT2_R12;
00045 class R12IntEvalInfo;
00046 class R12IntEval_sbs_A;
00047 class R12IntEval_abs_A;
00048
00051 class R12IntEval : virtual public SavableState {
00052
00054 bool evaluated_;
00055
00056 Ref<R12IntEvalInfo> r12info_;
00057
00058 Ref<R12IntEval_sbs_A> eval_sbs_a_;
00059 Ref<R12IntEval_abs_A> eval_abs_a_;
00060
00061 RefSCMatrix Vaa_, Vab_, Xaa_, Xab_, Baa_, Bab_;
00062 RefSCVector emp2pair_aa_, emp2pair_ab_;
00063 RefSCDimension dim_aa_, dim_ab_, dim_s_, dim_t_;
00064
00065 LinearR12::StandardApproximation stdapprox_;
00066 bool spinadapted_;
00067 int debug_;
00068
00069 public:
00070
00071 R12IntEval(StateIn&);
00072 R12IntEval(MBPT2_R12*);
00073 ~R12IntEval();
00074
00075 void save_data_state(StateOut&);
00077 void obsolete();
00078
00079 void set_stdapprox(LinearR12::StandardApproximation stdapprox);
00080 void set_spinadapted(bool spinadapted);
00081 void set_debug(int debug);
00082 void set_dynamic(bool dynamic);
00083 void set_memory(size_t nbytes);
00084
00085 Ref<R12IntEvalInfo> r12info() const;
00086 RefSCDimension dim_aa() const;
00087 RefSCDimension dim_ab() const;
00088 RefSCDimension dim_s() const;
00089 RefSCDimension dim_t() const;
00090
00091 RefSCMatrix V_aa();
00092 RefSCMatrix X_aa();
00093 RefSCMatrix B_aa();
00094 RefSCMatrix V_ab();
00095 RefSCMatrix X_ab();
00096 RefSCMatrix B_ab();
00097 RefSCVector emp2_aa();
00098 RefSCVector emp2_ab();
00099
00100 void compute();
00101 RefDiagSCMatrix evals() const;
00102
00103 };
00104
00105 }
00106
00107 #endif
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