sc::SphericalTransformComponentV3 Class Reference

Inheritance diagram for sc::SphericalTransformComponentV3:

Public Member Functions
void	init (int a, int b, int c, double coef, int pureindex)
	Initialize this object. More...
Public Member Functions inherited from sc::SphericalTransformComponent
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.

Additional Inherited Members
Protected Attributes inherited from sc::SphericalTransformComponent
double	coef_
int	a_
int	b_
int	c_
int	cartindex_
int	pureindex_

Member Function Documentation

init()

void sc::SphericalTransformComponentV3::init ( int  a, int  b, int  c, double  coef, int  pureindex  )

inlinevirtual

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 x^l, y^l and z^l basis functions are normalized to unity.

Implements sc::SphericalTransformComponent.

References sc::SphericalTransformComponent::a(), sc::SphericalTransformComponent::b(), sc::SphericalTransformComponent::c(), sc::SphericalTransformComponent::coef(), and sc::SphericalTransformComponent::pureindex().

---

The documentation for this class was generated from the following file:

• src/lib/chemistry/qc/intv3/tformv3.h