MPQC  2.3.1
Public Member Functions | Protected Attributes | List of all members
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

◆ init()

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:

Generated at Sun Jan 26 2020 23:33:09 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.