13 #ifndef included_MPQC_IntegralEvaluator2_Impl_hh 14 #define included_MPQC_IntegralEvaluator2_Impl_hh 16 #ifndef included_sidl_cxx_hh 17 #include "sidl_cxx.hh" 19 #ifndef included_MPQC_IntegralEvaluator2_IOR_h 20 #include "MPQC_IntegralEvaluator2_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_IntegralEvaluator2_hh 32 #include "MPQC_IntegralEvaluator2.hh" 34 #ifndef included_sidl_BaseInterface_hh 35 #include "sidl_BaseInterface.hh" 37 #ifndef included_sidl_ClassInfo_hh 38 #include "sidl_ClassInfo.hh" 43 #include <chemistry/qc/basis/gaussbas.h> 44 #include <chemistry/qc/intv3/cartitv3.h> 45 #include <chemistry/qc/intv3/intv3.h> 47 #include <chemistry/qc/cints/cints.h> 77 IntegralEvaluator2
self;
80 Chemistry::Molecule molecule_;
81 std::string evaluator_label_;
88 sidl::array<double> sidl_buffer_;
89 const double *sc_buffer_;
92 enum { one_body, one_body_deriv};
97 Chemistry::QC::GaussianBasis::DerivCenters deriv_centers_;
99 void reorder_intv3(int64_t, int64_t);
100 void initialize_reorder_intv3();
114 self(s,
true) { _ctor(); }
134 set_integral_package (
135 const ::std::string& label
150 ::Chemistry::QC::GaussianBasis::Molecular bs1,
151 ::Chemistry::QC::GaussianBasis::Molecular bs2,
152 const ::std::string& label,
164 get_buffer()
throw ()
175 ::Chemistry::QC::GaussianBasis::DerivCenters dc
193 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
208 ::sidl::array<double>
213 ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr
A Gaussian orbital shell.
Definition: gaussshell.h:47
Symbol "MPQC.IntegralEvaluator2" (version 0.2)
Definition: MPQC_IntegralEvaluator2_Impl.hh:57