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# MPQC_IntegralEvaluator2_Impl.hh

    00001 //
    00002 // File:          MPQC_IntegralEvaluator2_Impl.hh
    00003 // Symbol:        MPQC.IntegralEvaluator2-v0.2
    00004 // Symbol Type:   class
    00005 // Babel Version: 0.10.2
    00006 // Description:   Server-side implementation for MPQC.IntegralEvaluator2
    00007 //
    00008 // WARNING: Automatically generated; only changes within splicers preserved
    00009 //
    00010 // babel-version = 0.10.2
    00011 //
    00012
    00013 #ifndef included_MPQC_IntegralEvaluator2_Impl_hh
    00014 #define included_MPQC_IntegralEvaluator2_Impl_hh
    00015
    00016 #ifndef included_sidl_cxx_hh
    00017 #include "sidl_cxx.hh"
    00018 #endif
    00019 #ifndef included_MPQC_IntegralEvaluator2_IOR_h
    00020 #include "MPQC_IntegralEvaluator2_IOR.h"
    00021 #endif
    00022 //
    00023 // Includes for all method dependencies.
    00024 //
    00025 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh
    00026 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh"
    00027 #endif
    00028 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh
    00029 #include "Chemistry_QC_GaussianBasis_Molecular.hh"
    00030 #endif
    00031 #ifndef included_MPQC_IntegralEvaluator2_hh
    00032 #include "MPQC_IntegralEvaluator2.hh"
    00033 #endif
    00034 #ifndef included_sidl_BaseInterface_hh
    00035 #include "sidl_BaseInterface.hh"
    00036 #endif
    00037 #ifndef included_sidl_ClassInfo_hh
    00038 #include "sidl_ClassInfo.hh"
    00039 #endif
    00040
    00041
    00042 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._includes)
    00043 #include <chemistry/qc/basis/gaussbas.h>
    00044 #include <chemistry/qc/intv3/cartitv3.h>
    00045 #include <chemistry/qc/intv3/intv3.h>
    00046 #ifdef HAVE_CINTS
    00047   #include <chemistry/qc/cints/cints.h>
    00048 #endif
    00049 using namespace sc;
    00050 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._includes)
    00051
    00052 namespace MPQC {
    00053
    00057   class IntegralEvaluator2_impl
    00058   // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._inherits)
    00059
    00070   // Put additional inheritance here...
    00071   // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._inherits)
    00072   {
    00073
    00074   private:
    00075     // Pointer back to IOR.
    00076     // Use this to dispatch back through IOR vtable.
    00077     IntegralEvaluator2 self;
    00078
    00079     // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._implementation)
    00080     Chemistry::Molecule molecule_;
    00081     std::string evaluator_label_;
    00082     Ref<GaussianBasisSet> bs1_, bs2_;
    00083     Ref<Integral> integral_;
    00084     Ref<OneBodyInt> eval_;
    00085     Ref<OneBodyDerivInt> deriv_eval_;
    00086     int max_nshell2_;
    00087     int maxam_;
    00088     sidl::array<double> sidl_buffer_;
    00089     const double *sc_buffer_;
    00090     double *temp_buffer_;
    00091     double *buf_;
    00092     enum { one_body, one_body_deriv};
    00093     int int_type_;
    00094     int deriv_level_;
    00095     std::string package_;
    00096     int **reorder_;
    00097     Chemistry::QC::GaussianBasis::DerivCenters deriv_centers_;
    00098
    00099     void reorder_intv3(int64_t, int64_t);
    00100     void initialize_reorder_intv3();
    00101     void reorder_doublet( sc::GaussianShell*, sc::GaussianShell*, int, int, int );
    00102     // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._implementation)
    00103
    00104   private:
    00105     // private default constructor (required)
    00106     IntegralEvaluator2_impl()
    00107     {}
    00108
    00109   public:
    00110     // sidl constructor (required)
    00111     // Note: alternate Skel constructor doesn't call addref()
    00112     // (fixes bug #275)
    00113     IntegralEvaluator2_impl( struct MPQC_IntegralEvaluator2__object * s ) :
    00114       self(s,true) { _ctor(); }
    00115
    00116     // user defined construction
    00117     void _ctor();
    00118
    00119     // virtual destructor (required)
    00120     virtual ~IntegralEvaluator2_impl() { _dtor(); }
    00121
    00122     // user defined destruction
    00123     void _dtor();
    00124
    00125     // static class initializer
    00126     static void _load();
    00127
    00128   public:
    00129
    00133     void
    00134     set_integral_package (
    00135       /* in */ const ::std::string& label
    00136     )
    00137     throw ()
    00138     ;
    00139
    00140
    00148     void
    00149     initialize (
    00150       /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs1,
    00151       /* in */ ::Chemistry::QC::GaussianBasis::Molecular bs2,
    00152       /* in */ const ::std::string& label,
    00153       /* in */ int64_t max_deriv
    00154     )
    00155     throw ()
    00156     ;
    00157
    00158
    00163     void*
    00164     get_buffer() throw ()
    00165     ;
    00166
    00173     void
    00174     set_derivcenters (
    00175       /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters dc
    00176     )
    00177     throw ()
    00178     ;
    00179
    00180
    00188     void
    00189     compute (
    00190       /* in */ int64_t shellnum1,
    00191       /* in */ int64_t shellnum2,
    00192       /* in */ int64_t deriv_level,
    00193       /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    00194     )
    00195     throw ()
    00196     ;
    00197
    00198
    00208     ::sidl::array<double>
    00209     compute_array (
    00210       /* in */ int64_t shellnum1,
    00211       /* in */ int64_t shellnum2,
    00212       /* in */ int64_t deriv_level,
    00213       /* in */ ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
    00214     )
    00215     throw ()
    00216     ;
    00217
    00218   };  // end class IntegralEvaluator2_impl
    00219
    00220 } // end namespace MPQC
    00221
    00222 // DO-NOT-DELETE splicer.begin(MPQC.IntegralEvaluator2._misc)
    00223 // Put miscellaneous things here...
    00224 // DO-NOT-DELETE splicer.end(MPQC.IntegralEvaluator2._misc)
    00225
    00226 #endif