sc::SphericalTransformComponent(3) MPQC sc::SphericalTransformComponent(3)NAME
sc::SphericalTransformComponent - This is a base class for a container
for a component of a sparse Cartesian to solid harmonic basis function
transformation.
SYNOPSIS
#include <transform.h>
Inherited by sc::SphericalTransformComponentCCA,
sc::SphericalTransformComponentCints, and
sc::SphericalTransformComponentV3.
Public Member Functions
int a () const
Returns the exponent of x.
int b () const
Returns the exponent of y.
int c () const
Returns the exponent of z.
int cartindex () const
Returns the index of the Cartesian basis function.
int pureindex () const
Returns the index solid harmonic basis function.
double coef () const
Returns the coefficient of this component of the transformation.
virtual void init (int a, int b, int c, double coef, int pureindex)=0
Initialize this object.
Protected Attributes
double coef_
int a_
int b_
int c_
int cartindex_
int pureindex_
Detailed Description
This is a base class for a container for a component of a sparse
Cartesian to solid harmonic basis function transformation.
Member Function Documentation
virtual void sc::SphericalTransformComponent::init (int a, int b, int c,
double coef, int pureindex) [pure virtual]
Initialize this object. This must be provided in all specializations of
this class to establish the ordering between a, b and c and the index
of the Cartesian basis function. Other things such as adjustment of the
coefficient to account for normalization differences can be done as
well. The default SphericalTransform::init() implementation requires
that only the xl , yl and zl basis functions are normalized to unity.
Implemented in sc::SphericalTransformComponentV3,
sc::SphericalTransformComponentCints, and
sc::SphericalTransformComponentCCA.
Author
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Version 2.3.1 Fri Feb 19 2sc::SphericalTransformComponent(3)
