sc::sphericaltransform(3)
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.
Author
- Generated automatically by Doxygen for MPQC from the source code.