21 #ifndef _libint2_src_bin_libint_compxyz_h_ 22 #define _libint2_src_bin_libint_compxyz_h_ 24 #include <generic_rr.h> 34 template <
typename F,
typename Oper,
typename AuxQuanta = EmptySet>
37 GenIntegralSet_1_1<F,Oper,AuxQuanta> >
41 typedef F BasisFunctionType;
46 static const unsigned int max_nchildren = 100;
48 using ParentType::Instance;
50 static bool directional() {
return false; }
53 using ParentType::RecurrenceRelation::expr_;
54 using ParentType::RecurrenceRelation::nflops_;
55 using ParentType::target_;
56 using ParentType::is_simple;
59 CR_XYZ_1_1(
const SafePtr<TargetType>&,
unsigned int dir = 0);
61 static std::string descr() {
return "CR"; }
64 void compute(
const BasisFunctionType& bra,
const BasisFunctionType& ket,
const Oper& oper);
67 template <
typename F,
typename Oper,
typename AuxQuanta>
73 const auto& a = Tint->bra(0,0);
74 const auto& b = Tint->ket(0,0);
75 const auto& aux = Tint->aux();
76 const auto& oper = Tint->oper();
80 if (a.contracted() || b.contracted())
84 (a.deriv().norm() != 0 ||
85 b.deriv().norm() != 0))
this computes integral over Oper over CGShell/CGF as a product of 1-d integrals
Definition: comp_xyz.h:35
TrivialBFSet<T> defines static member result, which is true if T is a basis function set consisting o...
Definition: bfset.h:892
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
RRImpl must inherit GenericRecurrenceRelation<RRImpl>
Definition: generic_rr.h:49
Oper is OperSet characterized by properties Props.
Definition: oper.h:90
Generic integral over a one-body operator with one bfs for each particle in bra and ket.
Definition: integral_1_1.h:33