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
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.
::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.
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 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.
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