57 class IntegralEvaluator4_impl
77 IntegralEvaluator4 self;
80 Chemistry::Molecule molecule_;
81 std::string evaluator_label_;
90 sidl::array<double> sidl_buffer_;
91 const double* sc_buffer_;
92 enum { two_body, two_body_deriv};
101 double *temp_buffer_;
102 int index_, con2_offset_, con3_offset_, con4_offset_, con_offset_,
103 local2_offset_, local3_offset_, local4_offset_,
104 c1_base_, c2_base_, c3_base_, c4_base_,
105 s1_is_cart_, s2_is_cart_, s3_is_cart_, s4_is_cart_,
106 s1_nfunc_, s2_nfunc_, s3_nfunc_, s4_nfunc_,
107 nc1_, nc2_, nc3_, nc4_;
110 void reorder_intv3(int64_t,int64_t,int64_t,int64_t);
113 int,
int,
int,
int,
int );
114 void reorder_intv3_inline(int64_t,int64_t,int64_t,int64_t);
115 void initialize_reorder_intv3();
116 void reorder_c4(
int,
int,
int,
int,
int,
int);
121 IntegralEvaluator4_impl()
128 IntegralEvaluator4_impl(
struct MPQC_IntegralEvaluator4__object * s ) :
129 self(s,
true) { _ctor(); }
135 virtual ~IntegralEvaluator4_impl() { _dtor(); }
150 const ::std::string& label
167 ::Chemistry::QC::GaussianBasis::Molecular bs1,
168 ::Chemistry::QC::GaussianBasis::Molecular bs2,
169 ::Chemistry::QC::GaussianBasis::Molecular bs3,
170 ::Chemistry::QC::GaussianBasis::Molecular bs4,
171 const ::std::string& label,
219 ::sidl::array<
double>
void initialize(::Chemistry::QC::GaussianBasis::Molecular bs1, ::Chemistry::QC::GaussianBasis::Molecular bs2, ::Chemistry::QC::GaussianBasis::Molecular bs3, ::Chemistry::QC::GaussianBasis::Molecular bs4, const ::std::string &label, int64_t max_deriv)
Initialize the evaluator.
void compute(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)
Compute a shell quartet of integrals.
::sidl::array< double > compute_array(int64_t shellnum1, int64_t shellnum2, int64_t shellnum3, int64_t shellnum4, int64_t deriv_level, ::Chemistry::QC::GaussianBasis::DerivCenters deriv_ctr)
Compute a shell quartet of integrals and return as a borrowed sidl array.