13 #ifndef included_MPQC_IntegralEvaluator3_Impl_hh 14 #define included_MPQC_IntegralEvaluator3_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "sidl_cxx.hh" 19 #ifndef included_MPQC_IntegralEvaluator3_IOR_h 20 #include "MPQC_IntegralEvaluator3_IOR.h" 25 #ifndef included_Chemistry_QC_GaussianBasis_DerivCenters_hh 26 #include "Chemistry_QC_GaussianBasis_DerivCenters.hh" 28 #ifndef included_Chemistry_QC_GaussianBasis_Molecular_hh 29 #include "Chemistry_QC_GaussianBasis_Molecular.hh" 31 #ifndef included_MPQC_IntegralEvaluator3_hh 32 #include "MPQC_IntegralEvaluator3.hh" 34 #ifndef included_sidl_BaseInterface_hh 35 #include "sidl_BaseInterface.hh" 37 #ifndef included_sidl_ClassInfo_hh 38 #include "sidl_ClassInfo.hh" 71 IntegralEvaluator3
self;
87 self(s,
true) { _ctor(); }
108 const ::std::string& label
124 ::Chemistry::QC::GaussianBasis::Molecular bs1,
125 ::Chemistry::QC::GaussianBasis::Molecular bs2,
126 ::Chemistry::QC::GaussianBasis::Molecular bs3,
127 const ::std::string& label,
156 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
172 ::sidl::array<double>
178 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
::sidl::array< double > compute_array(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)
Compute a shell triplet of integrals and return as a borrowed sidl array.
void * get_buffer()
Get the buffer pointer.
void compute(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)
Compute a shell triplet of integrals.
Symbol "MPQC.IntegralEvaluator3" (version 0.2)
Definition: MPQC_IntegralEvaluator3_Impl.hh:51
void set_integral_package(const ::std::string &label)
user defined non-static method.
void initialize(::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3, const ::std::string &label, int64_t max_deriv)
Initialize the evaluator.