oracular (3) sc_SphericalTransform.3.gz

NAME

       sc::SphericalTransform - This is a base class for a container for a sparse Cartesian to solid harmonic
       basis function transformation.

SYNOPSIS

       #include <transform.h>

       Inherited by sc::ISphericalTransform, sc::SphericalTransformCCA, sc::SphericalTransformCints, and
       sc::SphericalTransformV3.

   Public Member Functions
       void add (int a, int b, int c, double coef, int pureindex)
           Adds another SphericalTransformComponent.
       int cartindex (int i) const
           Returns the Cartesian basis function index of component i.
       int pureindex (int i) const
           Returns the solid harmonic basis function index of component i.
       double coef (int i) const
           Returns the transform coefficient of component i.
       int a (int i) const
           Returns the Cartesian basis function's x exponent of component i.
       int b (int i) const
           Returns the Cartesian basis function's y exponent of component i.
       int c (int i) const
           Returns the Cartesian basis function's z exponent of component i.
       int l () const
           Returns the angular momentum.
       int n () const
           Returns the number of components in the transformation.
       virtual SphericalTransformComponent * new_components ()=0
           This must create SphericalTransformComponent's of the appropriate specialization.

   Protected Member Functions
       SphericalTransform (int l, int subl=-1)
           This constructs the SphericalTransform for the given Cartesian angular momentum l and solid harmonic
           angular momentum subl.
       virtual void init ()
           This determines all of the components of the transformation.

   Protected Attributes
       int n_
       int l_
       int subl_
       SphericalTransformComponent * components_

Detailed Description

       This is a base class for a container for a sparse Cartesian to solid harmonic basis function
       transformation.

Constructor & Destructor Documentation

   sc::SphericalTransform::SphericalTransform (int l, int subl = -1) [protected]
       This constructs the SphericalTransform for the given Cartesian angular momentum l and solid harmonic
       angular momentum subl. Usually, l and subl will be the same. They would differ when the S component of a
       D Cartesian shell or the P component of an F Cartesian shell is desired, for example (see the natural
       atomic orbital code for an example of such use). The init member must be called to complete
       initialization.

Member Function Documentation

   virtual void sc::SphericalTransform::init () [protected],  [virtual]
       This determines all of the components of the transformation. It should be possible to implement the
       SphericalTransformComponent::init specialization in such a way that the default SphericalTransform::init
       can be used.

       Reimplemented in sc::ISphericalTransform.

   virtual SphericalTransformComponent * sc::SphericalTransform::new_components () [pure virtual]
       This must create SphericalTransformComponent's of the appropriate specialization.

       Implemented in sc::SphericalTransformCints, sc::ISphericalTransformCints, sc::SphericalTransformCCA,
       sc::ISphericalTransformCCA, sc::SphericalTransformV3, and sc::ISphericalTransformV3.

Author

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