LIBINT  2.1.0-stable
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libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta > Class Template Reference

Generic integral over a two-body operator with one bfs for each particle in bra and ket. More...

#include <integral_11_11.h>

Inheritance diagram for libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta >:
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Collaboration diagram for libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta >:
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Public Types

typedef BFS BasisFunctionType
 
typedef Oper OperType
 
typedef DefaultTwoPBraket< BFS >::Result BraType
 
typedef DefaultTwoPBraket< BFS >::Result KetType
 
typedef AuxQuanta AuxIndexType
 
typedef GenIntegralSet_11_11< BFS, Oper, AuxQuanta > this_type
 
typedef GenIntegralSet< OperType, IncableBFSet, BraType, KetType, AuxIndexType > parent_type
 
typedef GenIntegralSet_11_11< typename BFS::iter_type, typename Oper::iter_type, typename AuxQuanta::iter_type > iter_type
 this is a set of these subobjects
 
typedef parent_type::key_type key_type
 
typedef SingletonStack< this_type, key_type > SingletonManagerType
 This the type of the object that manages objects of this type as Singletons.
 
typedef PtrEquiv< this_typePtrComp
 This class provides comparison operations on pointers.
 
- Public Types inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
typedef GenIntegralSet this_type
 
typedef GenIntegralSet< typename Oper::iter_type, IncableBFSet, typename DefaultTwoPBraket< BFS >::Result::iter_type, typename DefaultTwoPBraket< BFS >::Result::iter_type, typename AuxQuanta::iter_type > iter_type
 GenIntegralSet is a set of these subobjects.
 
typedef IntegralSet< IncableBFSetparent_type
 GenIntegralSet is derived from IntegralSet.
 
typedef PtrEquiv< GenIntegralSetPtrComp
 This type provides comparison operations on pointers to GenIntegralSet.
 
typedef mpz_class key_type
 
typedef std::string key_type
 
typedef SingletonStack< GenIntegralSet, key_type > SingletonManagerType
 This the type of the object that manages GenIntegralSet's as Singletons.
 
typedef Oper OperType
 This is the type of the operator.
 
typedef DefaultTwoPBraket< BFS >::Result::bfs_type BasisFunctionType
 This is the real type of basis functions.
 
typedef DefaultTwoPBraket< BFS >::Result BraType
 
typedef DefaultTwoPBraket< BFS >::Result KetType
 
typedef Oper OperatorType
 
typedef AuxQuanta AuxQuantaType
 
- Public Types inherited from libint2::DGVertex
typedef MemoryManager::Address Address
 The address on the stack during computation is described using this type.
 
typedef MemoryManager::Size Size
 The size of a block the stack during computation is described using this type.
 
typedef NotSet< AddressAddressNotSet
 Exception thrown if address is not set.
 
typedef NotSet< std::string > GraphLabelNotSet
 Exception thrown if graph label is not set.
 
typedef NotSet< std::string > SymbolNotSet
 Exception thrown if code symbol is not set.
 
typedef KeyTypes::ClassID ClassID
 Type identifier.
 
typedef KeyTypes::InstanceID InstanceID
 Instance identifier.
 
typedef KeyTypes::InstanceID KeyType
 DGVertex provides function key() which computes key of type KeyType and returns it using KeyReturnType.
 
typedef Hashable< KeyType, ComputeKey >::KeyReturnType KeyReturnType
 
typedef std::list< SafePtr< DGArc > > ArcSetType
 ArcSetType is a container used to maintain entry and exit arcs.
 
- Public Types inherited from libint2::Hashable< KeyTypes::InstanceID, ComputeKey >
typedef KeyTraits< KeyTypes::InstanceID >::ReturnType KeyReturnType
 

Public Member Functions

bool operator== (const this_type &) const
 Comparison operator.
 
void unregister () const
 Reimplements DGVertex::unregister()
 
- Public Member Functions inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
virtual ~GenIntegralSet ()
 No constructors are public since this is a singleton-like quantity. More...
 
virtual bool operator== (const GenIntegralSet &) const
 Comparison operator.
 
bool equiv (const SafePtr< DGVertex > &v) const
 Specialization of DGVertex::equiv()
 
virtual unsigned int size () const
 Specialization of DGVertex::size()
 
virtual const std::string & label () const
 Specialization of DGVertex::label()
 
virtual const std::string & id () const
 Specialization of DGVertex::id()
 
virtual std::string description () const
 Specialization of DGVertex::description()
 
unsigned int num_part () const
 Implementation of IntegralSet::num_part.
 
virtual unsigned int num_func_bra (unsigned int p) const
 Implementation of IntegralSet::num_func_bra.
 
virtual unsigned int num_func_ket (unsigned int p) const
 Implementation of IntegralSet::num_func_ket.
 
DefaultTwoPBraket< BFS >::Result::bfs_cref bra (unsigned int p, unsigned int i) const
 Implementation of IntegralSet::bra() const.
 
DefaultTwoPBraket< BFS >::Result::bfs_ref bra (unsigned int p, unsigned int i)
 Implementation of IntegralSet::bra()
 
const BraTypebra () const
 Obtain const ref to bra.
 
DefaultTwoPBraket< BFS >::Result::bfs_cref ket (unsigned int p, unsigned int i) const
 Implementation of IntegralSet::ket() const.
 
DefaultTwoPBraket< BFS >::Result::bfs_ref ket (unsigned int p, unsigned int i)
 Implementation of IntegralSet::ket()
 
const KetTypeket () const
 Obtain const ref to bra.
 
const SafePtr< Operoper () const
 Obtain the operator.
 
const SafePtr< AuxQuanta > aux () const
 Obtain the auxiliary quanta.
 
DGVertex::KeyReturnType key () const
 Implements Hashable::key()
 
void unregister () const
 Reimplements DGVertex::unregister()
 
- Public Member Functions inherited from libint2::IntegralSet< BasisFunctionSet >
virtual unsigned int np () const =0
 Return the number of particles.
 
- Public Member Functions inherited from libint2::DGVertex
 DGVertex (ClassID tid)
 Sets typeid to tid.
 
 DGVertex (ClassID tid, const std::vector< SafePtr< DGArc > > &parents, const std::vector< SafePtr< DGArc > > &children)
 Sets typeid to tid.
 
 DGVertex (const DGVertex &v)
 This is a copy constructor.
 
void make_a_target ()
 make_a_target() marks this vertex as a target
 
bool is_a_target () const
 is_a_target() returns true if this vertex is a target
 
virtual void add_exit_arc (const SafePtr< DGArc > &)
 add_exit_arc(arc) adds arc as an arc connecting to children of this vertex. More...
 
virtual void del_exit_arcs ()
 del_exit_arcs() removes all exit arcs from this and corresponding children vertices. More...
 
void replace_exit_arc (const SafePtr< DGArc > &A, const SafePtr< DGArc > &B)
 replace_exit_arc() replaces A with B. More...
 
void detach ()
 this function detaches the vertex from other vertices. More...
 
const ArcSetTypeexit_arcs () const
 
const ArcSetTypeentry_arcs () const
 
unsigned int num_entry_arcs () const
 returns the number of parents
 
ArcSetType::const_iterator first_entry_arc () const
 returns parents::begin()
 
ArcSetType::const_iterator plast_entry_arc () const
 returns parents::end()
 
unsigned int num_exit_arcs () const
 returns the number of children
 
ArcSetType::const_iterator first_exit_arc () const
 returns children::begin()
 
ArcSetType::const_iterator plast_exit_arc () const
 returns children::end()
 
const SafePtr< DGArc > & exit_arc (const SafePtr< DGVertex > &v) const
 return arc connecting this to v, otherwise null pointer
 
bool precomputed () const
 precomputed() returns whether this DGVertex is precomputed. More...
 
virtual void print (std::ostream &os) const
 print(os) prints vertex info to os
 
const DirectedGraphdg () const
 Returns pointer to the DirectedGraph to which this DGVertex belongs to.
 
void dg (const DirectedGraph *d)
 Sets pointer to the DirectedGraph to which this DGVertex belongs to. Should be used with utmost caution.
 
const std::string & graph_label () const
 returns the label used for this vertex when visualizing graph. can throw GraphLabelNotSet.
 
void set_graph_label (const std::string &graph_label)
 sets the graph label
 
const SafePtr< DRTree > & subtree () const
 Returns the subtree to which this vertex belongs.
 
void refer_this_to (const SafePtr< DGVertex > &V)
 refer_this_to(V) makes this vertex act like a reference to V so that calls to symbol() and address() report code symbol and stack address of V
 
bool refers_to_another () const
 refers to another vertex?
 
const std::string & symbol () const
 returns the code symbol. can throw SymbolNotSet
 
void set_symbol (const std::string &symbol)
 sets the code symbol
 
bool symbol_set () const
 returns true if the symbol has been set
 
void reset_symbol ()
 this function void the symbol, i.e. it is no longer set after calling this member
 
Address address () const
 returns the address of this quantity on Libint's stack. can throw AddressNotSet
 
void set_address (const Address &address)
 sets the address of this quantity on Libint's stack
 
bool address_set () const
 returns true if the address has been set
 
void need_to_compute (bool ntc)
 indicates whether this vertex needs to be computed. More...
 
void not_need_to_compute ()
 shortcut to need_to_compute(false)
 
bool need_to_compute () const
 returns true if this index needs to be computed.
 
bool declared () const
 
void declared (bool d)
 
void prepare_to_traverse ()
 prepare_to_traverse() must be called before traversal of the graph starts
 
unsigned int tag ()
 tag() tags the vertex and returns the total number of tags this vertex has received
 
void schedule ()
 schedule() marks the vertex as scheduled, hence its code exists
 
bool scheduled () const
 scheduled() returns true if the vertex has been scheduled
 
SafePtr< DGVertexpostcalc () const
 Returns pointer to vertex to be computed after this vertex, 0 if this is the last vertex.
 
void set_postcalc (const SafePtr< DGVertex > &postcalc)
 Sets postcalc.
 
void reset ()
 Resets the vertex, releasing all arcs.
 

Static Public Member Functions

static const SafePtr< this_typeInstance (const BFS &bra0, const BFS &ket0, const BFS &bra1, const BFS &ket1, const AuxIndexType &aux=AuxIndexType(), const OperType &oper=OperType())
 This "constructor" takes basis function sets, in Mulliken ordering. More...
 
static const SafePtr< this_typeInstance (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.
 
static const SafePtr< this_typeInstance (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.
 
static const SafePtr< this_typeInstance (const BraType &bra, const KetType &ket, const AuxIndexType &aux=AuxIndexType(), const OperType &oper=OperType())
 Returns a pointer to a unique instance, a la Singleton. More...
 
- Static Public Member Functions inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
static const SafePtr< GenIntegralSetInstance (const DefaultTwoPBraket< BFS >::Result &bra, const DefaultTwoPBraket< BFS >::Result &ket, const AuxQuanta &aux, const Oper &oper=Oper())
 Returns a pointer to a unique instance, a la Singleton.
 

Additional Inherited Members

- Public Attributes inherited from libint2::DGVertex
ClassID typeid_
 typeid stores the ClassID of the concrete type. More...
 
InstanceID instid_
 instid stores the InstanceID of the object. More...
 
- Protected Member Functions inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
 GenIntegralSet (const Oper &oper, const DefaultTwoPBraket< BFS >::Result &bra, const DefaultTwoPBraket< BFS >::Result &ket, const AuxQuanta &aux)
 
void set_size (unsigned int sz)
 set size to sz
 
void reset_cache ()
 Resets all cached values.
 
- Static Protected Member Functions inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
static key_type compute_key (const Oper &O, const BraType &bra, const KetType &ket, const AuxQuanta &aux)
 computes a key. it's protected so that derived classes can use it to implement smart caching in constructors
 
- Protected Attributes inherited from libint2::GenIntegralSet< Oper, IncableBFSet, DefaultTwoPBraket< BFS >::Result, DefaultTwoPBraket< BFS >::Result, AuxQuanta >
DefaultTwoPBraket< BFS >::Result bra_
 
DefaultTwoPBraket< BFS >::Result ket_
 
- Protected Attributes inherited from libint2::Hashable< KeyTypes::InstanceID, ComputeKey >
KeyStore< KeyTypes::InstanceID, OwnKey< KeyMP >::result > key_
 

Detailed Description

template<class BFS, class Oper, class AuxQuanta = EmptySet>
class libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta >

Generic integral over a two-body operator with one bfs for each particle in bra and ket.

Member Function Documentation

template<class BFS , class Oper , class AuxQuanta >
const SafePtr< GenIntegralSet_11_11< BFS, Oper, AuxQuanta > > libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta >::Instance ( const BFS &  bra0,
const BFS &  ket0,
const BFS &  bra1,
const BFS &  ket1,
const AuxIndexType &  aux = AuxIndexType(),
const OperType oper = OperType() 
)
static

This "constructor" takes basis function sets, in Mulliken ordering.

Returns a pointer to a unique instance, a la Singleton. Note that the ordering of arguments is a bit counterintuitive, but in fact corresponds to their practical (rather than logical) importance.

template<class BFS , class Oper , class AuxQuanta >
const SafePtr< GenIntegralSet_11_11< BFS, Oper, AuxQuanta > > libint2::GenIntegralSet_11_11< BFS, Oper, AuxQuanta >::Instance ( const BraType bra,
const KetType ket,
const AuxIndexType &  aux = AuxIndexType(),
const OperType oper = OperType() 
)
static

Returns a pointer to a unique instance, a la Singleton.

Note that the ordering of arguments is a bit counterintuitive, but in fact corresponds to their practical (rather than logical) importance.


The documentation for this class was generated from the following file: