sc::TwoBodyInt(3) MPQC sc::TwoBodyInt(3) NAME sc::TwoBodyInt - This is an abstract base type for classes that compute in- tegrals involving two electrons. SYNOPSIS #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyIntCCA, sc::TwoBodyIntCints, and sc::TwoBodyIntV3. Public Types enum tbint_type { eri =0, r12 =1, r12t1 =2, r12t2 =3 } Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators. Public Member Functions int nbasis () const Return the number of basis functions on center one. int nbasis1 () const Return the number of basis functions on center one. int nbasis2 () const Return the number of basis functions on center two. int nbasis3 () const Return the number of basis functions on center three. int nbasis4 () const Return the number of basis functions on center four. int nshell () const Return the number of shells on center one. int nshell1 () const Return the number of shells on center one. int nshell2 () const Return the number of shells on center two. int nshell3 () const Return the number of shells on center three. int nshell4 () const Return the number of shells on center four. Ref< GaussianBasisSet > basis () Return the basis set on center one. Ref< GaussianBasisSet > basis1 () Return the basis set on center one. Ref< GaussianBasisSet > basis2 () Return the basis set on center two. Ref< GaussianBasisSet > basis3 () Return the basis set on center three. Ref< GaussianBasisSet > basis4 () Return the basis set on center four. virtual const double * buffer (tbint_type type=eri) const The computed shell integrals will be put in the buffer returned by this member. virtual void compute_shell (int, int, int, int)=0 Given four shell indices, integrals will be computed and placed in the buffer. virtual int log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0 Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. virtual int redundant () const If redundant is true, then keep redundant integrals in the buffer. virtual void set_redundant (int i) See redundant(). virtual void set_integral_storage (size_t storage) This storage is used to cache computed integrals. Integral * integral () const Return the integral factory that was used to create this object. Public Member Functions inherited from sc::RefCount int lock_ptr () const Lock this object. int unlock_ptr () const Unlock this object. void use_locks (bool inVal) start and stop using locks on this object refcount_t nreference () const Return the reference count. refcount_t reference () Increment the reference count and return the new count. refcount_t dereference () Decrement the reference count and return the new count. int managed () const void unmanage () Turn off the reference counting mechanism for this object. int managed () const Return 1 if the object is managed. Otherwise return 0. Public Member Functions inherited from sc::Identity Identifier identifier () Return the Identifier for this argument. Static Public Attributes static const int num_tbint_types = 4 The total number of such types. Protected Member Functions TwoBodyInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4) Protected Member Functions inherited from sc::RefCount RefCount (const RefCount &) RefCount & operator= (const RefCount &) Protected Attributes Integral * integral_ Ref< GaussianBasisSet > bs1_ Ref< GaussianBasisSet > bs2_ Ref< GaussianBasisSet > bs3_ Ref< GaussianBasisSet > bs4_ double * buffer_ int redundant_ Detailed Description This is an abstract base type for classes that compute integrals involving two electrons. Member Function Documentation virtual const double * sc::TwoBodyInt::buffer (tbint_type type = eri) const [virtual] The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned. Reimplemented in sc::TwoBodyIntCints. Referenced by sc::LocalGBuild< T >::run(). virtual void sc::TwoBodyInt::compute_shell (int, int, int, int) [pure vir- tual] Given four shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second two indices correspond to electron 2. Implemented in sc::TwoBodyIntCints, sc::TwoBodyIntCCA, and sc::TwoBody- IntV3. Referenced by sc::LocalGBuild< T >::run(). virtual int sc::TwoBodyInt::log2_shell_bound (int = -1, int = -1, int = -1, int = -1) [pure virtual] Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. An index of -1 for any argument indicates any shell. Implemented in sc::TwoBodyIntCints, sc::TwoBodyIntCCA, and sc::TwoBody- IntV3. Referenced by sc::LocalGBuild< T >::run(). virtual int sc::TwoBodyInt::redundant () const [inline], [virtual] If redundant is true, then keep redundant integrals in the buffer. The de- fault is true. Reimplemented in sc::TwoBodyIntCCA. virtual void sc::TwoBodyInt::set_integral_storage (size_t storage) [virtual] This storage is used to cache computed integrals. Reimplemented in sc::TwoBodyIntCints, sc::TwoBodyIntCCA, and sc::TwoBody- IntV3. virtual void sc::TwoBodyInt::set_redundant (int i) [inline], [virtual] See redundant(). Reimplemented in sc::TwoBodyIntCCA. Referenced by sc::LocalGBuild< T >::run(). Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Thu Sep 3 2026 sc::TwoBodyInt(3)
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