NAME

       sc::TwoBodyIntV3 - This implements electron repulsion integrals in the IntV3 library.

SYNOPSIS

       #include <tbintv3.h>

       Inherits sc::TwoBodyInt.

   Public Member Functions
       TwoBodyIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref<
           GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet
           > &b4, size_t storage)
       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 storage_used ()
       void set_integral_storage (size_t storage)
           This storage is used to cache computed integrals.

       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 int redundant () const
           If redundant is true, then keep redundant integrals in the buffer.
       virtual void set_redundant (int i)
           See redundant().
       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< Int2eV3 > int2ev3_

       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 IntV3 library.

Member Function Documentation

   void sc::TwoBodyIntV3::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::TwoBodyIntV3::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::TwoBodyIntV3::set_integral_storage (size_t storage) [virtual]
       This storage is used to cache computed integrals.

       Reimplemented from sc::TwoBodyInt.

Author

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