13#ifndef included_MPQC_IntegralEvaluator3_Impl_hh
14#define included_MPQC_IntegralEvaluator3_Impl_hh
16#ifndef included_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
Symbol "MPQC.IntegralEvaluator3" (version 0.2)
Definition MPQC_IntegralEvaluator3_Impl.hh:66
void * get_buffer()
Get the buffer pointer.
::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 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.
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.