LIBINT  2.6.0
integral_1_1.h
1 /*
2  * Copyright (C) 2004-2019 Edward F. Valeev
3  *
4  * This file is part of Libint.
5  *
6  * Libint is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * Libint is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with Libint. If not, see <http://www.gnu.org/licenses/>.
18  *
19  */
20 
21 #ifndef _libint2_src_bin_libint_integral11_h_
22 #define _libint2_src_bin_libint_integral11_h_
23 
24 #include <integral.h>
25 
26 using namespace std;
27 
28 namespace libint2 {
29 
33  template <class BFS, class Oper, class AuxQuanta = EmptySet> class GenIntegralSet_1_1 :
34  public GenIntegralSet< Oper, IncableBFSet, typename DefaultOnePBraket<BFS>::Result, typename DefaultOnePBraket<BFS>::Result, AuxQuanta >
35  {
36  public:
37  typedef BFS BasisFunctionType;
38  typedef Oper OperType;
39  typedef typename DefaultOnePBraket<BFS>::Result BraType;
40  typedef typename DefaultOnePBraket<BFS>::Result KetType;
41  typedef AuxQuanta AuxIndexType;
44 
47  typedef typename parent_type::key_type key_type;
52 
58  static const SafePtr<this_type> Instance(const BFS& bra0, const BFS& ket0, const AuxIndexType& aux = AuxIndexType(), const OperType& oper = OperType());
59 
60 #if 0
61 
63  static const SafePtr<this_type>
65  const AuxIndexType& aux = AuxIndexType(), const OperType& oper = OperType()) {
66  return Instance(braket_wedge.left[0],
67  braket_wedge.right[0],
68  aux,
69  oper);
70  }
73  static const SafePtr<this_type>
75  const AuxIndexType& aux = AuxIndexType(), const OperType& oper = OperType()) {
76  return Instance(braket_wedge.left[0],
77  braket_wedge.left[1],
78  braket_wedge.right[0],
79  braket_wedge.right[1],
80  aux,
81  oper);
82  }
83 #endif
84 
89  static const SafePtr<this_type> Instance(const BraType& bra, const KetType& ket, const AuxIndexType& aux = AuxIndexType(), const OperType& oper = OperType());
90  virtual ~GenIntegralSet_1_1();
91 
93  bool operator==(const this_type&) const;
94 
96  void unregister() const;
97 
99  bool auto_unroll() const;
100 
101  private:
103  GenIntegralSet_1_1(const OperType& oper, const BraType& bra, const KetType& ket, const AuxIndexType& aux);
104 
105  // This is used to manage GenIntegralSet objects as singletons
106  static SingletonManagerType singl_manager_;
107 
109  bool this_precomputed() const;
110 
111  };
112 
113 #if USE_INT_KEY_TO_HASH
114  template <class BFS, class Oper, class AuxQuanta>
115  typename GenIntegralSet_1_1<BFS,Oper,AuxQuanta>::SingletonManagerType
116  GenIntegralSet_1_1<BFS,Oper,AuxQuanta>::singl_manager_(&this_type::key);
117 #else
118 # error "USE_INT_KEY_TO_HASH must be set"
119 #endif
120 
121  template <class BFS, class Oper, class AuxQuanta>
122  GenIntegralSet_1_1<BFS,Oper,AuxQuanta>::GenIntegralSet_1_1(const OperType& oper, const BraType& bra, const KetType& ket, const AuxIndexType& aux) :
123  parent_type(oper, bra, ket, aux)
124  {
125  if (bra.num_members(0) != 1)
126  throw std::runtime_error("GenIntegralSet_1_1::GenIntegralSet_1_1(bra,ket) -- number of BFSs in bra for particle 0 must be 1");
127  if (ket.num_members(0) != 1)
128  throw std::runtime_error("GenIntegralSet_1_1::GenIntegralSet_1_1(bra,ket) -- number of BFSs in ket for particle 0 must be 1");
129 #if DEBUG
130  std::cout << "GenIntegralSet_1_1: constructed " << this->label() << std::endl;
131 #endif
132  }
133 
134  template <class BFS, class Oper, class AuxQuanta>
135  GenIntegralSet_1_1<BFS,Oper,AuxQuanta>::~GenIntegralSet_1_1()
136  {
137 #if DEBUG
138  std::cout << "GenIntegralSet_1_1: destructed " << this->label() << std::endl;
139 #endif
140  }
141 
142  template <class BFS, class Oper, class AuxQuanta>
143  const SafePtr< GenIntegralSet_1_1<BFS,Oper,AuxQuanta> >
145  const AuxIndexType& aux, const OperType& oper)
146  {
147  typedef typename SingletonManagerType::value_type map_value_type;
148  key_type key = parent_type::compute_key(oper,bra,ket,aux);
149  const map_value_type& val = singl_manager_.find(key);
150  if (!val.second) {
151  SafePtr<this_type> this_int(new this_type(oper,bra,ket,aux));
152  // Use singl_manager_ to make sure this is a new object of this type
153  const typename SingletonManagerType::value_type& val = singl_manager_.find(this_int);
154  val.second->instid_ = val.first;
155  return val.second;
156  }
157  return val.second;
158  }
159 
160  template <class BFS, class Oper, class AuxQuanta>
161  const SafePtr< GenIntegralSet_1_1<BFS,Oper,AuxQuanta> >
162  GenIntegralSet_1_1<BFS,Oper,AuxQuanta>::Instance(const BFS& bra0, const BFS& ket0,
163  const AuxIndexType& aux, const OperType& oper)
164  {
165 #if USE_BRAKET_H
166  typedef BFS BFSRef;
167  BFSRef bra0_ref(bra0);
168  BFSRef ket0_ref(ket0);
169 #else
170  typedef SafePtr<BFS> BFSRef;
171  BFSRef bra0_ref(new BFS(bra0));
172  BFSRef ket0_ref(new BFS(ket0));
173 #endif
174  vector<BFSRef> vbra0; vbra0.push_back(bra0_ref);
175  vector<BFSRef> vket0; vket0.push_back(ket0_ref);
176  vector< vector<BFSRef> > vvbra; vvbra.push_back(vbra0);
177  vector< vector<BFSRef> > vvket; vvket.push_back(vket0);
178  BraType bra(vvbra);
179  KetType ket(vvket);
180  return Instance(bra,ket,aux,oper);
181  }
182 
183  template <class BFS, class Oper, class AuxQuanta>
184  bool
186  {
187  return parent_type::PtrComp::equiv(static_cast<const parent_type*>(this),a);
188  }
189 
190  template <class BFS, class Oper, class AuxQuanta>
191  void
193  {
194  SafePtr<parent_type> this_parent_ptr = const_pointer_cast<parent_type,const parent_type>(EnableSafePtrFromThis<parent_type>::SafePtr_from_this());
195  SafePtr<this_type> this_ptr = static_pointer_cast<this_type>(this_parent_ptr);
196  singl_manager_.remove(this_ptr);
197  }
198 
199  // this_precomputed() and auto_unroll() will be specialized, the nonspecialized version is in integral_11_11.impl.h
200 };
201 
202 #endif
203 
SingletonStack<T,KeyType> helps to implement Singleton-like objects of type T.
Definition: singl_stack.h:43
unsigned int num_members(unsigned int p) const
Returns the number of BFS for particle p.
Definition: braket.h:75
virtual const std::string & label() const
Specialization of DGVertex::label()
Definition: integral.h:458
void unregister() const
Reimplements DGVertex::unregister()
Definition: integral_1_1.h:192
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
GenIntegralSet is a set of integrals over functions derived from BFS.
Definition: integral.h:91
static const SafePtr< this_type > Instance(const BFS &bra0, const BFS &ket0, const AuxIndexType &aux=AuxIndexType(), const OperType &oper=OperType())
This "constructor" takes basis function sets.
Definition: integral_1_1.h:162
Wedge is a typeholder for the result of a wedge product.
Definition: algebra.h:246
PtrEquiv<T> provides a set of comparison functions named 'equiv' which take as arguments a mix of ref...
Definition: equiv.h:36
Oper is OperSet characterized by properties Props.
Definition: oper.h:90
bool operator==(const this_type &) const
Comparison operator.
Definition: integral_1_1.h:185
Generic integral over a one-body operator with one bfs for each particle in bra and ket.
Definition: integral_1_1.h:33
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_1_1.h:64
PtrEquiv< this_type > PtrComp
This class provides comparison operations on pointers.
Definition: integral_1_1.h:51
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_1_1.h:74
BraketPair is a trimmed down version of ArrayBraket specialized for same-particle or different-partic...
Definition: braket.h:244
ArrayBraket is a lightweight implementation of Braket concept.
Definition: braket.h:38
GenIntegralSet_1_1< typename BFS::iter_type, typename Oper::iter_type, typename AuxQuanta::iter_type > iter_type
this is a set of these subobjects
Definition: integral_1_1.h:46
SingletonStack< this_type, key_type > SingletonManagerType
This the type of the object that manages objects of this type as Singletons.
Definition: integral_1_1.h:49