20 #ifndef _libint2_src_bin_libint_integral1111_h_ 21 #define _libint2_src_bin_libint_integral1111_h_ 33 public GenIntegralSet< Oper, IncableBFSet, typename DefaultTwoPBraket<BFS>::Result, typename DefaultTwoPBraket<BFS>::Result, AuxQuanta >
36 typedef BFS BasisFunctionType;
40 typedef AuxQuanta AuxIndexType;
46 typedef typename parent_type::key_type key_type;
57 static const SafePtr<this_type> Instance(
const BFS& bra0,
const BFS& ket0,
const BFS& bra1,
const BFS& ket1,
const AuxIndexType& aux = AuxIndexType(),
const OperType& oper = OperType());
60 static const SafePtr<this_type>
62 const AuxIndexType& aux = AuxIndexType(),
const OperType& oper = OperType()) {
63 return Instance(braket_wedge.left[0],
64 braket_wedge.right[0],
66 braket_wedge.right[1],
72 static const SafePtr<this_type>
74 const AuxIndexType& aux = AuxIndexType(),
const OperType& oper = OperType()) {
75 return Instance(braket_wedge.left[0],
77 braket_wedge.right[0],
78 braket_wedge.right[1],
86 static const SafePtr<this_type> Instance(
const BraType& bra,
const KetType& ket,
const AuxIndexType& aux = AuxIndexType(),
const OperType& oper = OperType());
90 bool operator==(
const this_type&)
const;
93 void unregister()
const;
97 GenIntegralSet_11_11(
const OperType& oper,
const BraType& bra,
const KetType& ket,
const AuxIndexType& aux);
100 static SingletonManagerType singl_manager_;
103 bool this_precomputed()
const;
107 #if USE_INT_KEY_TO_HASH 108 template <
class BFS,
class Oper,
class AuxQuanta>
112 # error "USE_INT_KEY_TO_HASH must be set" 115 template <
class BFS,
class Oper,
class AuxQuanta>
117 parent_type(oper, bra, ket, aux)
120 throw std::runtime_error(
"GenIntegralSet_11_11::GenIntegralSet_11_11(bra,ket) -- number of BFSs in bra for particle 0 must be 1");
122 throw std::runtime_error(
"GenIntegralSet_11_11::GenIntegralSet_11_11(bra,ket) -- number of BFSs in bra for particle 1 must be 1");
124 throw std::runtime_error(
"GenIntegralSet_11_11::GenIntegralSet_11_11(bra,ket) -- number of BFSs in ket for particle 0 must be 1");
126 throw std::runtime_error(
"GenIntegralSet_11_11::GenIntegralSet_11_11(bra,ket) -- number of BFSs in ket for particle 1 must be 1");
128 std::cout <<
"GenIntegralSet_11_11: constructed " << this->label() << std::endl;
132 template <
class BFS,
class Oper,
class AuxQuanta>
136 std::cout <<
"GenIntegralSet_11_11: destructed " << this->label() << std::endl;
140 template <
class BFS,
class Oper,
class AuxQuanta>
141 const SafePtr< GenIntegralSet_11_11<BFS,Oper,AuxQuanta> >
143 const AuxIndexType& aux,
const OperType& oper)
145 typedef typename SingletonManagerType::value_type map_value_type;
146 key_type key = parent_type::compute_key(oper,bra,ket,aux);
147 const map_value_type& val = singl_manager_.find(key);
149 SafePtr<this_type> this_int(
new this_type(oper,bra,ket,aux));
151 const typename SingletonManagerType::value_type& val = singl_manager_.find(this_int);
152 val.second->instid_ = val.first;
158 template <
class BFS,
class Oper,
class AuxQuanta>
159 const SafePtr< GenIntegralSet_11_11<BFS,Oper,AuxQuanta> >
161 const AuxIndexType& aux,
const OperType& oper)
165 BFSRef bra0_ref(bra0);
166 BFSRef bra1_ref(bra1);
167 BFSRef ket0_ref(ket0);
168 BFSRef ket1_ref(ket1);
170 typedef SafePtr<BFS> BFSRef;
171 BFSRef bra0_ref(
new BFS(bra0));
172 BFSRef bra1_ref(
new BFS(bra1));
173 BFSRef ket0_ref(
new BFS(ket0));
174 BFSRef ket1_ref(
new BFS(ket1));
176 vector<BFSRef> vbra0; vbra0.push_back(bra0_ref);
177 vector<BFSRef> vbra1; vbra1.push_back(bra1_ref);
178 vector<BFSRef> vket0; vket0.push_back(ket0_ref);
179 vector<BFSRef> vket1; vket1.push_back(ket1_ref);
180 vector< vector<BFSRef> > vvbra; vvbra.push_back(vbra0); vvbra.push_back(vbra1);
181 vector< vector<BFSRef> > vvket; vvket.push_back(vket0); vvket.push_back(vket1);
184 return Instance(bra,ket,aux,oper);
187 template <
class BFS,
class Oper,
class AuxQuanta>
191 return parent_type::PtrComp::equiv(static_cast<const parent_type*>(
this),a);
194 template <
class BFS,
class Oper,
class AuxQuanta>
198 SafePtr<parent_type> this_parent_ptr = const_pointer_cast<parent_type,
const parent_type>(EnableSafePtrFromThis<parent_type>::SafePtr_from_this());
199 SafePtr<this_type> this_ptr = static_pointer_cast<this_type>(this_parent_ptr);
200 singl_manager_.remove(this_ptr);
203 template <
class BFS,
class Oper,
class AuxQuanta>
SingletonStack<T,KeyType> helps to implement Singleton-like objects of type T.
Definition: singl_stack.h:42
unsigned int num_members(unsigned int p) const
Returns the number of BFS for particle p.
Definition: braket.h:247
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:23
GenIntegralSet is a set of integrals over functions derived from BFS.
Definition: integral.h:89
Definition: stdarray.h:18
Wedge is a typeholder for the result of a wedge product.
Definition: algebra.h:245
Generic integral over a two-body operator with one bfs for each particle in bra and ket...
Definition: integral_11_11.h:32
static const SafePtr< this_type > Instance(const algebra::Wedge< BraketPair< BFS, PBra >, BraketPair< BFS, PKet > > &braket_wedge, const AuxIndexType &aux=AuxIndexType(), const OperType &oper=OperType())
This "constructor" uses a wedge of 2 physicists brakets.
Definition: integral_11_11.h:61
PtrEquiv<T> provides a set of comparison functions named 'equiv' which take as arguments a mix of ref...
Definition: equiv.h:35
Oper is OperSet characterized by properties Props.
Definition: oper.h:82
GenIntegralSet_11_11< typename BFS::iter_type, typename Oper::iter_type, typename AuxQuanta::iter_type > iter_type
this is a set of these subobjects
Definition: integral_11_11.h:45
SingletonStack< this_type, key_type > SingletonManagerType
This the type of the object that manages objects of this type as Singletons.
Definition: integral_11_11.h:48
BraketPair is a trimmed down version of ArrayBraket specialized for same-particle or different-partic...
Definition: braket.h:416
ArrayBraket is a lightweight implementation of Braket concept.
Definition: braket.h:214
static const SafePtr< this_type > Instance(const algebra::Wedge< BraketPair< BFS, CBra >, BraketPair< BFS, CKet > > &braket_wedge, const AuxIndexType &aux=AuxIndexType(), const OperType &oper=OperType())
This "constructor" uses a wedge of 2 chemists brakets.
Definition: integral_11_11.h:73
PtrEquiv< this_type > PtrComp
This class provides comparison operations on pointers.
Definition: integral_11_11.h:50