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sc::OneBodyInt - OneBodyInt is an abstract base class for objects that compute integrals between two

Author

       Generated automatically by Doxygen for MPQC from the source code.

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

Detailed Description

OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.

Member Function Documentation

virtualRef<OneBodyInt>sc::OneBodyInt::clone()[virtual]
       Returns a clone of this. The default implementation throws an exception.

       Reimplemented in sc::OneBodyIntCCA, sc::OneBodyIntCints, and sc::OneBodyIntV3.

   virtualboolsc::OneBodyInt::cloneable()[virtual]
       Return true if the clone member can be called. The default implementation returns false.

       Reimplemented in sc::OneBodyIntCCA, sc::OneBodyIntCints, and sc::OneBodyIntV3.

Name

       sc::OneBodyInt - OneBodyInt is an abstract base class for objects that compute integrals between two
       basis functions.

Synopsis

       #include <obint.h>

       Inherits sc::RefCount.

       Inherited by sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::OneBodyIntCCA, sc::OneBodyIntCints,
       sc::OneBodyIntV3, and sc::PointChargeIntV3.

   PublicMemberFunctions
       int nbasis () const
           Returns the number of basis functions on center one.
       int nbasis1 () const
           Returns the number of basis functions on the center one.
       int nbasis2 () const
           Returns the number of basis functions on the center two.
       int nshell () const
           Return the number of shells on center one.
       int nshell1 () const
           Return the number of shells on the center one.
       int nshell2 () const
           Return the number of shells on the center two.
       Ref< GaussianBasisSet > basis ()
           Return the basis set on center one.
       Ref< GaussianBasisSet > basis1 ()
           Return the basis set on the center one.
       Ref< GaussianBasisSet > basis2 ()
           Return the basis set on the center two.
       const double * buffer () const
           Returns the buffer where the integrals are placed.
       virtual void compute_shell (int, int)=0
           Computes the integrals between basis functions in the given shell pair.
       virtual void reinitialize ()
           This is called for one body integrals that take data to let them know that the data they reference
           has changed.
       virtual bool cloneable ()
           Return true if the clone member can be called.
       virtual Ref< OneBodyInt > clone ()
           Returns a clone of this.
       Integral * integral () const

   ProtectedMemberFunctionsOneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0)

   ProtectedAttributesIntegral * integral_Ref< GaussianBasisSet > bs1_Ref< GaussianBasisSet > bs2_
       double * buffer_

See Also