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sc::TwoBodyIntCints(3) MPQC sc::TwoBodyIntCints(3) NAME sc::TwoBodyIntCints - This implements electron repulsion integrals in the IntCints library. SYNOPSIS #include <tbintcints.h> Inherits sc::TwoBodyInt. Public Member Functions TwoBodyIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype) int log2_shell_bound (int, int, int, int) Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. void compute_shell (int, int, int, int) Given four shell indices, integrals will be computed and placed in the buffer. size_t used_storage () const void set_integral_storage (size_t storage) This storage is used to cache computed integrals. const double * buffer (tbint_type te_type) const The computed shell integrals will be put in the buffer returned by this member. Public Member Functions inherited from sc::TwoBodyInt 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. Protected Attributes Ref< Int2eCints > int2ecints_ Protected Attributes inherited from sc::TwoBodyInt Integral * integral_ Ref< GaussianBasisSet > bs1_ Ref< GaussianBasisSet > bs2_ Ref< GaussianBasisSet > bs3_ Ref< GaussianBasisSet > bs4_ double * buffer_ int redundant_ Additional Inherited Members Public Types inherited from sc::TwoBodyInt 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. Static Public Attributes inherited from sc::TwoBodyInt static const int num_tbint_types = 4 The total number of such types. Protected Member Functions inherited from sc::TwoBodyInt 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 &) Detailed Description This implements electron repulsion integrals in the IntCints library. Member Function Documentation const double * sc::TwoBodyIntCints::buffer (tbint_type type) const [inline], [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 from sc::TwoBodyInt. void sc::TwoBodyIntCints::compute_shell (int, int, int, int) [virtual] 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. Implements sc::TwoBodyInt. int sc::TwoBodyIntCints::log2_shell_bound (int, int, int, int) [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. Implements sc::TwoBodyInt. void sc::TwoBodyIntCints::set_integral_storage (size_t storage) [virtual] This storage is used to cache computed integrals. Reimplemented from sc::TwoBodyInt. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::TwoBodyIntCints(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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