Class GB2KineticIntegral¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB2Integral
(Class GB2Integral)
Class Documentation¶
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class
GB2KineticIntegral
: public GB2Integral¶ Compute the kinetic integrals in a Gaussian orbital basis.
Public Functions
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GB2KineticIntegral
(long max_shell_type)¶
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virtual void
add
(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)¶ Add results for a combination of Cartesian primitive shells to the work array.
See eqn 2.12 of Taketa et al. (1966)
- Parameters
coeff
: Product of the contraction coefficients of the two primitives.alpha0
: The exponent of primitive shell 0.alpha1
: The exponent of primitive shell 1.scales0
: The normalization prefactors for basis functions in primitive shell 0scales1
: The normalization prefactors for basis functions in primitive shell 1
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