DragonFly On-Line Manual Pages

Search: Section:  

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.

   Protected Member Functions
       TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1,
           const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet >
           &b3, const Ref< GaussianBasisSet > &b4)

   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::TwoBodyDerivIntV3, sc::TwoBodyDerivIntCCA, and
       sc::TwoBodyDerivIntCints.

       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::TwoBodyDerivIntV3, sc::TwoBodyDerivIntCCA, and
       sc::TwoBodyDerivIntCints.

       Referenced by sc::LocalTBGrad< T >::run().

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016         sc::TwoBodyDerivInt(3)

Search: Section: