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sc::TwoBodyDerivInt - This is an abstract base type for classes that compute integrals involving two

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                           sc::TwoBodyDerivInt(3)

Detailed Description

       This is an abstract base type for classes that compute integrals involving two electrons.

Member Function Documentation

virtualintsc::TwoBodyDerivInt::log2_shell_bound(int=-1,int=-1,int=-1,int=-1)[purevirtual]
       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().

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.

   PublicMemberFunctions
       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.

   ProtectedMemberFunctionsTwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet >
           &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)

   ProtectedAttributesIntegral * integral_Ref< GaussianBasisSet > bs1_Ref< GaussianBasisSet > bs2_Ref< GaussianBasisSet > bs3_Ref< GaussianBasisSet > bs4_
       double * buffer_

See Also