sc_SphericalTransformComponentCints - Man Page

sc::SphericalTransformComponentCints

Synopsis

Inherits sc::SphericalTransformComponent.

Public Member Functions

void init (int a, int b, int c, double coef, int pureindex)
Initialize this object.

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.
virtual void init (int a, int b, int c, double coef, int pureindex)=0
Initialize this object.

Additional Inherited Members

Protected Attributes inherited from sc::SphericalTransformComponent

double coef_
int a_
int b_
int c_
int cartindex_
int pureindex_

Member Function Documentation

void sc::SphericalTransformComponentCints::init (int a, int b, int c, double coef, int pureindex) [inline], [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.

Implements sc::SphericalTransformComponent.

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

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC