21 #ifndef _libint2_src_bin_libint_cr11g12tig1211_h_ 22 #define _libint2_src_bin_libint_cr11g12tig1211_h_ 24 #include <generic_rr.h> 25 #include <gaussoper.h> 33 template <
class BFSet>
36 GenIntegralSet_11_11<BFSet,G12TiG12,mType> >
44 static const unsigned int max_nchildren = 1;
46 using ParentType::Instance;
52 using ParentType::RecurrenceRelation::expr_;
53 using ParentType::RecurrenceRelation::nflops_;
54 using ParentType::target_;
55 using ParentType::is_simple;
59 static std::string descr() {
return "CR"; }
61 #if LIBINT_ENABLE_GENERIC_CODE 62 bool has_generic(
const SafePtr<CompilationParameters>& cparams)
const;
65 std::string generic_header()
const {
return "GenericScale.h"; }
67 std::string generic_instance(
const SafePtr<CodeContext>& context,
const SafePtr<CodeSymbols>& args)
const;
72 CR_11_G12TiG12_11<F>::CR_11_G12TiG12_11(
const SafePtr<TargetType>& Tint,
78 using namespace libint2::algebra;
79 using namespace libint2::prefactor;
90 if (target_->oper()->descr().contracted())
95 typedef GenIntegralSet_11_11<BasisFunctionType,R12kG12,mType> ChildType;
96 ChildFactory<ThisType,ChildType> factory(
this);
97 auto ab_G2_cd = factory.make_child(a,b,c,d,0u,G2);
99 expr_ = Scalar(
"R12_2_G12_scale_to_G12T1G12") * ab_G2_cd;
106 #if LIBINT_ENABLE_GENERIC_CODE 109 CR_11_G12TiG12_11<F>::has_generic(
const SafePtr<CompilationParameters>& cparams)
const 111 F sh_a(target_->bra(0,0));
112 F sh_b(target_->ket(0,0));
113 F sh_c(target_->bra(1,0));
114 F sh_d(target_->ket(1,0));
115 const unsigned int max_opt_am = cparams->max_am_opt();
117 if (!TrivialBFSet<F>::result &&
118 (sh_a.norm() > max_opt_am ||
119 sh_b.norm() > max_opt_am ||
120 sh_c.norm() > max_opt_am ||
121 sh_d.norm() > max_opt_am
130 CR_11_G12TiG12_11<F>::generic_instance(
const SafePtr<CodeContext>& context,
const SafePtr<CodeSymbols>& args)
const {
131 std::ostringstream oss;
133 const bool vec = (context->cparams()->max_vector_length() != 1);
135 oss <<
"_libint2_static_api_scale_vec_short_(";
137 oss <<
"_libint2_static_api_scale_short_(";
139 const unsigned int nargs = args->n();
140 for(
unsigned int a=0; a<nargs; a++) {
141 oss << args->symbol(a) <<
",";
144 oss << target_->size() <<
"*" << (vec ?
"inteval->veclen" :
"1")
145 <<
",inteval->R12_2_G12_scale_to_G12T1G12" << (vec ?
",inteval->veclen" :
"[0]") <<
");";
151 std::list<std::string> forced_symbol;
152 forced_symbol.push_back(std::string(
"R12_2_G12_scale_to_G12T1G12"));
153 taskmgr.current().symbols()->add(forced_symbol);
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
bool is_simple() const
Implementation of RecurrenceRelation::is_simple()
Definition: generic_rr.h:81
Generic integral over a two-body operator with one bfs for each particle in bra and ket.
Definition: integral_11_11.h:33
RRImpl must inherit GenericRecurrenceRelation<RRImpl>
Definition: generic_rr.h:49
these objects help to construct BraketPairs
Definition: braket.h:270
Compute relation for 2-e integrals of the G12_Ti_G12 operators.
Definition: comp_11_g12tig12_11.h:34
static bool directional()
This relation is not directional.
Definition: comp_11_g12tig12_11.h:49
Set of basis functions.
Definition: bfset.h:42
static LibraryTaskManager & Instance()
LibraryTaskManager is a Singleton.
Definition: task.cc:34