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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
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
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
00051
00052 namespace MPQC {
00053
00057 class IntegralEvaluator2_impl
00058
00059
00070
00071
00072 {
00073
00074 private:
00075
00076
00077 IntegralEvaluator2 self;
00078
00079
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
00103
00104 private:
00105
00106 IntegralEvaluator2_impl()
00107 {}
00108
00109 public:
00110
00111
00112
00113 IntegralEvaluator2_impl( struct MPQC_IntegralEvaluator2__object * s ) :
00114 self(s,true) { _ctor(); }
00115
00116
00117 void _ctor();
00118
00119
00120 virtual ~IntegralEvaluator2_impl() { _dtor(); }
00121
00122
00123 void _dtor();
00124
00125
00126 static void _load();
00127
00128 public:
00129
00133 void
00134 set_integral_package (
00135 const ::std::string& label
00136 )
00137 throw ()
00138 ;
00139
00140
00148 void
00149 initialize (
00150 ::Chemistry::QC::GaussianBasis::Molecular bs1,
00151 ::Chemistry::QC::GaussianBasis::Molecular bs2,
00152 const ::std::string& label,
00153 int64_t max_deriv
00154 )
00155 throw ()
00156 ;
00157
00158
00163 void*
00164 get_buffer() throw ()
00165 ;
00166
00173 void
00174 set_derivcenters (
00175 ::Chemistry::QC::GaussianBasis::DerivCenters dc
00176 )
00177 throw ()
00178 ;
00179
00180
00188 void
00189 compute (
00190 int64_t shellnum1,
00191 int64_t shellnum2,
00192 int64_t deriv_level,
00193 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
00194 )
00195 throw ()
00196 ;
00197
00198
00208 ::sidl::array<double>
00209 compute_array (
00210 int64_t shellnum1,
00211 int64_t shellnum2,
00212 int64_t deriv_level,
00213 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
00214 )
00215 throw ()
00216 ;
00217
00218 };
00219
00220 }
00221
00222
00223
00224
00225
00226 #endif