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

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