NAME

       sc::DerivCenters - DerivCenters keeps track the centers that derivatives are taken with
       respect to.

SYNOPSIS

       #include <dercent.h>

   Public Member Functions
       DerivCenters ()
           Construct a new, empty DerivCenters object.

       Routines to Modify DerivCenters

           void clear ()
               Clear the list of centers.
           void add_center (int center, const Ref< GaussianBasisSet > &bs, int shell)
               Add a center using a basis set and the shell number.
           void add_center (int center, int atom)
               Add a center using the atom number.
           void add_omitted (int center, const Ref< GaussianBasisSet > &bs, int shell)
               Add the omitted center using a basis set and the shell number.
           void add_omitted (int center, int atom)
               Add the omitted center using the atom number.

       Routines to Query DerivCenters

           int n () const
               The number of centers for which derivatives have been computed.
           int center (int i) const
           int atom (int i) const
           int has_omitted_center () const
           int omitted_center () const
           int omitted_atom () const

Detailed Description

       DerivCenters keeps track the centers that derivatives are taken with respect to.

Member Function Documentation

   void sc::DerivCenters::add_center (int center, const Ref< GaussianBasisSet > & bs, int shell)
       Add a center using a basis set and the shell number.

       Parameters
           center The center number (between 0 and 3 inclusive).
           bs The basis set for this center.
           shell The shell number for this center.

   void sc::DerivCenters::add_center (int center, int atom)
       Add a center using the atom number.

       Parameters
           center The center number (between 0 and 3 inclusive).
           atom The center within a GaussianBasisSet.

   void sc::DerivCenters::add_omitted (int center, const Ref< GaussianBasisSet > & bs, int shell)
       Add the omitted center using a basis set and the shell number.

       Parameters
           center The center number (between 0 and 3 inclusive).
           bs The basis set for this center.
           shell The shell number for this center.

   void sc::DerivCenters::add_omitted (int center, int atom)
       Add the omitted center using the atom number.

       Parameters
           center The center number (between 0 and 3 inclusive).
           atom The center within a GaussianBasisSet.

   int sc::DerivCenters::atom (int i) const [inline]
       Parameters
           i The computed center index (between 0 and n() - 1, inclusive).

       Returns
           The atom number.

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

   int sc::DerivCenters::center (int i) const [inline]
       Parameters
           i The computed center index (between 0 and n() - 1, inclusive).

       Returns
           The center number (between 0 and 3, inclusive).

   int sc::DerivCenters::has_omitted_center () const [inline]
       Returns
           1 if there is an omitted center, otherwise 0.

   int sc::DerivCenters::omitted_atom () const [inline]
       Returns
           The atom that is omitted from the integral buffer.

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

   int sc::DerivCenters::omitted_center () const [inline]
       Returns
           The center for which integrals where not computed.

Author

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