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sc::TwoBodyDerivInt(3) MPQC sc::TwoBodyDerivInt(3) NAME sc::TwoBodyDerivInt - This is an abstract base type for classes that compute integrals involving two electrons. SYNOPSIS #include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyDerivIntCCA, sc::TwoBodyDerivIntCints, and sc::TwoBodyDerivIntV3. 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. const double * buffer () const The computed shell integrals will be put in the buffer returned by this member. virtual void compute_shell (int, int, int, int, DerivCenters &)=0 Given for shell indices, this will cause the integral buffer to be filled in. 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. 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 Member Functions TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4) 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_ Detailed Description This is an abstract base type for classes that compute integrals involving two electrons. Member Function Documentation virtual void sc::TwoBodyDerivInt::compute_shell (int, int, int, int, DerivCenters &) [pure virtual] Given for shell indices, this will cause the integral buffer to be filled in. Implemented in sc::TwoBodyDerivIntCints, sc::TwoBodyDerivIntCCA, and sc::TwoBodyDerivIntV3. Referenced by sc::LocalTBGrad< T >::run(). virtual int sc::TwoBodyDerivInt::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. An index of -1 for any argument indicates any shell. Implemented in sc::TwoBodyDerivIntCints, sc::TwoBodyDerivIntCCA, and sc::TwoBodyDerivIntV3. Referenced by sc::LocalTBGrad< T >::run(). Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Tue May 13 2025 sc::TwoBodyDerivInt(3)
NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author
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