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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 <string>
00036 #include <util/misc/string.h>
00037 #include <util/ref/ref.h>
00038 #include <math/scmat/abstract.h>
00039 #include <util/group/memory.h>
00040 #include <chemistry/molecule/energy.h>
00041 #include <chemistry/qc/scf/scf.h>
00042 #include <chemistry/qc/mbptr12/linearr12.h>
00043 #include <chemistry/qc/mbptr12/moindexspace.h>
00044 #include <chemistry/qc/mbptr12/transform_factory.h>
00045
00046 namespace sc {
00047
00048 class MBPT2_R12;
00049
00053 class R12IntEvalInfo : virtual public SavableState {
00054
00055 public:
00056
00058 enum StoreMethod { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
00059
00060 private:
00061
00062 Wavefunction* wfn_;
00063 Ref<SCF> ref_;
00064 Ref<Integral> integral_;
00065 Ref<GaussianBasisSet> bs_;
00066 Ref<GaussianBasisSet> bs_aux_;
00067 Ref<GaussianBasisSet> bs_vir_;
00068 Ref<GaussianBasisSet> bs_ri_;
00069 Ref<SCMatrixKit> matrixkit_;
00070 Ref<MessageGrp> msg_;
00071 Ref<MemoryGrp> mem_;
00072 Ref<ThreadGrp> thr_;
00073
00074 int nocc_;
00075 int nfzc_;
00076 int nfzv_;
00077
00078 size_t memory_;
00079 bool dynamic_;
00080 double print_percent_;
00081 int debug_;
00082 StoreMethod ints_method_;
00083 std::string ints_file_;
00084 LinearR12::ABSMethod abs_method_;
00085
00086 int nlindep_aux_;
00087 int nlindep_vir_;
00088 int nlindep_ri_;
00089
00090 Ref<MOIndexSpace> mo_space_;
00091 Ref<MOIndexSpace> obs_space_;
00092 Ref<MOIndexSpace> abs_space_;
00093 Ref<MOIndexSpace> ribs_space_;
00094 Ref<MOIndexSpace> act_occ_space_;
00095 Ref<MOIndexSpace> occ_space_;
00096 Ref<MOIndexSpace> occ_space_symblk_;
00097 Ref<MOIndexSpace> act_vir_space_;
00098 Ref<MOIndexSpace> vir_space_;
00099 Ref<MOIndexSpace> vir_space_symblk_;
00100 Ref<MOIntsTransformFactory> tfactory_;
00101
00102
00103 void construct_ri_basis_(bool safe);
00104 void construct_ri_basis_ks_(bool safe);
00105 void construct_ri_basis_ksplus_(bool safe);
00106 void construct_ri_basis_ev_(bool safe);
00107 void construct_ri_basis_evplus_(bool safe);
00108
00109 void construct_ortho_comp_svd_();
00110
00111 bool abs_spans_obs_();
00112
00113 void eigen2_();
00114
00115 void construct_orthog_aux_();
00116
00117 void construct_orthog_vir_();
00118
00119 void construct_orthog_ri_();
00120
00121 public:
00122 R12IntEvalInfo(StateIn&);
00124 R12IntEvalInfo(MBPT2_R12*);
00125 ~R12IntEvalInfo();
00126
00127 void save_data_state(StateOut&);
00128
00131 void set_dynamic(bool dynamic) { dynamic_ = dynamic; };
00133 void set_print_percent(double print_percent) { print_percent_ = print_percent; };
00135 void set_debug_level(int debug) { debug_ = debug; };
00138 void set_ints_method(const StoreMethod method) { ints_method_ = method; };
00141 void set_ints_file(const std::string& filename) { ints_file_ = filename; };
00144 void set_memory(const size_t nbytes);
00147 void set_absmethod(LinearR12::ABSMethod abs_method);
00148
00149 Wavefunction* wfn() const { return wfn_; };
00150 Ref<SCF> ref() const { return ref_; };
00151 Ref<Integral> integral() const { return integral_; };
00153 Ref<GaussianBasisSet> basis() const { return bs_; };
00155 Ref<GaussianBasisSet> basis_vir() const { return bs_vir_; };
00157 Ref<GaussianBasisSet> basis_ri() const { return bs_ri_; };
00158 Ref<SCMatrixKit> matrixkit() const { return matrixkit_; };
00159 Ref<MemoryGrp> mem() const { return mem_;};
00160 Ref<MessageGrp> msg() const { return msg_;};
00161 Ref<ThreadGrp> thr() const { return thr_;};
00162
00163 bool dynamic() const { return dynamic_; };
00164 double print_percent() const { return print_percent_; };
00165 int debug_level() const { return debug_; };
00166 const StoreMethod ints_method() const { return ints_method_; };
00167 const std::string& ints_file() const;
00168 const size_t memory() const { return memory_; };
00169
00170 const int nocc() const { return nocc_;};
00171 const int nocc_act() const { return nocc_ - nfzc_;};
00172 const int nfzc() const { return nfzc_;};
00173 const int nvir() const { return vir_space_->rank();};
00174 const int nvir_act() const { return act_vir_space_->rank();};
00175 const int nfzv() const { return nfzv_;};
00176
00177 LinearR12::ABSMethod abs_method() const { return abs_method_; };
00178
00180 Ref<MOIndexSpace> mo_space() const { return mo_space_; };
00182 Ref<MOIndexSpace> obs_space() const { return obs_space_; };
00184 Ref<MOIndexSpace> act_occ_space() const { return act_occ_space_; };
00186 Ref<MOIndexSpace> act_vir_space() const { return act_vir_space_; };
00188 Ref<MOIndexSpace> occ_space() const { return occ_space_; };
00190 Ref<MOIndexSpace> occ_space_symblk() const { return occ_space_symblk_; };
00192 Ref<MOIndexSpace> vir_space() const { return vir_space_; };
00194 Ref<MOIndexSpace> vir_space_symblk() const { return vir_space_symblk_; };
00196 Ref<MOIndexSpace> abs_space() const { return abs_space_; };
00198 Ref<MOIndexSpace> ribs_space() const { return ribs_space_; };
00200 Ref<MOIntsTransformFactory> tfactory() const { return tfactory_; };
00201
00203 static Ref<MOIndexSpace> orthog_comp(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
00204 const std::string& name, double lindep_tol);
00207 static Ref<MOIndexSpace> orthogonalize(const std::string& name, const Ref<GaussianBasisSet>& bs, const Ref<Integral>& integral,
00208 OverlapOrthog::OrthogMethod orthog_method, double lindep_tol,
00209 int& nlindep);
00210
00213 static Ref<MOIndexSpace> gen_project(const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
00214 const std::string& name, double lindep_tol);
00215
00217 static void compute_overlap_ints(const Ref<MOIndexSpace>& space1,
00218 const Ref<MOIndexSpace>& space2,
00219 RefSCMatrix& S);
00221 static void compute_multipole_ints(const Ref<MOIndexSpace>& space1,
00222 const Ref<MOIndexSpace>& space2,
00223 RefSCMatrix& MX,
00224 RefSCMatrix& MY,
00225 RefSCMatrix& MZ,
00226 RefSCMatrix& MXX,
00227 RefSCMatrix& MYY,
00228 RefSCMatrix& MZZ);
00229
00230 };
00231
00232 }
00233
00234 #endif
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