sc::SphericalTransformComponent Class Referenceabstract

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

`#include <transform.h>`

Inheritance diagram for sc::SphericalTransformComponent:
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## 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. More...

## 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.

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

- chemistry/qc/basis/transform.h