NAME

       sc::OneBodyDerivInt - OneBodyDerivInt is an abstract base class for objects that compute
       one body derivative integrals.

SYNOPSIS

       #include <obint.h>

       Inherits sc::RefCount.

       Inherited by sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.

   Public Member Functions
       OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
       OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref<
           GaussianBasisSet > &b2)
       int nbasis () const
           Return the number of basis functions on center one.
       int nbasis1 () const
           Return the number of basis functions on the center one.
       int nbasis2 () const
           Return 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 center one.
       int nshell2 () const
           Return the number of shells on center two.
       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.
       const double * buffer () const
           The computed shell integrals will be put in the buffer returned by this member.
       virtual void compute_shell (int ish, int jsh, DerivCenters &)=0
           Compute the derivative integrals and place the result in the buffer returned by
           buffer().
       virtual void compute_shell (int ish, int jsh, int center)=0
           Compute the derivative integrals with respect to the given center and place the result
           in the buffer returned by buffer().

       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
       Integral * integral_
       Ref< GaussianBasisSet > bs1
       Ref< GaussianBasisSet > bs2
       double * buffer_

   Additional Inherited Members
       Protected Member Functions inherited from sc::RefCount
       RefCount (const RefCount &)
       RefCount & operator= (const RefCount &)

Detailed Description

       OneBodyDerivInt is an abstract base class for objects that compute one body derivative
       integrals.

Member Function Documentation

   const double * sc::OneBodyDerivInt::buffer () const
       The computed shell integrals will be put in the buffer returned by this member.

   virtual void sc::OneBodyDerivInt::compute_shell (int ish, int jsh, DerivCenters &) [pure
       virtual]
       Compute the derivative integrals and place the result in the buffer returned by buffer().

       Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.

   virtual void sc::OneBodyDerivInt::compute_shell (int ish, int jsh, int center) [pure virtual]
       Compute the derivative integrals with respect to the given center and place the result in
       the buffer returned by buffer().

       Implemented in sc::OneBodyDerivIntCCA, and sc::OneBodyDerivIntV3.

Author

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