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sc::SphericalTransformComponentCints(3) MPQC sc::SphericalTransformComponentCints(3)

sc::SphericalTransformComponentCints

Inherits sc::SphericalTransformComponent.


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

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().

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

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