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00028 #ifdef __GNUG__
00029 #pragma interface
00030 #endif
00031
00032 #ifndef _chemistry_qc_mbptr12_vxbevalinfo_h
00033 #define _chemistry_qc_mbptr12_vxbevalinfo_h
00034
00035 #include <util/ref/ref.h>
00036 #include <math/scmat/abstract.h>
00037 #include <util/group/memory.h>
00038 #include <chemistry/molecule/energy.h>
00039 #include <chemistry/qc/scf/scf.h>
00040
00041 namespace sc {
00042
00043 class MBPT2_R12;
00044
00048 class R12IntEvalInfo : virtual public SavableState {
00049
00050 public:
00051
00052 enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
00053
00054 private:
00055
00056 MolecularEnergy* mole_;
00057 Ref<SCF> ref_;
00058 Ref<Integral> integral_;
00059 Ref<GaussianBasisSet> bs_;
00060 Ref<GaussianBasisSet> bs_aux_;
00061 Ref<SCMatrixKit> matrixkit_;
00062 Ref<MessageGrp> msg_;
00063 Ref<MemoryGrp> mem_;
00064 Ref<ThreadGrp> thr_;
00065
00066 int nocc_;
00067 int nocc_act_;
00068 int nfzc_;
00069 int nfzv_;
00070 int noso_;
00071
00072 size_t memory_;
00073 bool dynamic_;
00074 int debug_;
00075 StoreMethod ints_method_;
00076 char* ints_file_;
00077
00078 RefSCMatrix scf_vec_;
00079 RefDiagSCMatrix evals_;
00080 RefDiagSCMatrix occs_;
00081 int* orbsym_;
00082
00083 void eigen_(RefDiagSCMatrix& evals, RefSCMatrix& scf_vec, RefDiagSCMatrix& occs, int*& orbsym);
00084
00085 public:
00086 R12IntEvalInfo(StateIn&);
00087 R12IntEvalInfo(MBPT2_R12*);
00088 ~R12IntEvalInfo();
00089
00090 void save_data_state(StateOut&);
00091
00092 void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
00093 void set_debug_level(int debug) { debug_ = debug; };
00094 void set_ints_method(const StoreMethod method) { ints_method_ = method; };
00095 void set_ints_file(const char* filename) { ints_file_ = strdup(filename); };
00096 void set_memory(size_t nbytes) { if (nbytes >= 0) memory_ = nbytes; };
00097
00098 MolecularEnergy* mole() const { return mole_; };
00099 Ref<SCF> ref() const { return ref_; };
00100 Ref<Integral> integral() const { return integral_; };
00101 Ref<GaussianBasisSet> basis() const { return bs_; };
00102 Ref<GaussianBasisSet> basis_aux() const { return bs_aux_; };
00103 Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
00104 Ref<MemoryGrp> mem() const { return mem_;};
00105 Ref<MessageGrp> msg() const { return msg_;};
00106 Ref<ThreadGrp> thr() const { return thr_;};
00107
00108 bool dynamic() const { return dynamic_; };
00109 int debug_level() const { return debug_; };
00110 const StoreMethod ints_method() const { return ints_method_; };
00111 char* ints_file() const;
00112 const size_t memory() const { return memory_; };
00113
00114 const int nocc() const { return nocc_;};
00115 const int nocc_act() const { return nocc_act_;};
00116 const int noso() const { return noso_;};
00117 const int nfzc() const { return nfzc_;};
00118 const int nfzv() const { return nfzv_;};
00119
00120 RefSCMatrix scf_vec() const { return scf_vec_; };
00121 RefDiagSCMatrix evals() const { return evals_; };
00122 int *orbsym() const { return orbsym_; };
00123
00125 void compute_multipole_ints(RefSymmSCMatrix& MX,
00126 RefSymmSCMatrix& MY,
00127 RefSymmSCMatrix& MZ,
00128 RefSymmSCMatrix& MXX,
00129 RefSymmSCMatrix& MYY,
00130 RefSymmSCMatrix& MZZ);
00131
00132 };
00133
00134 }
00135
00136 #endif
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