Class GB2NuclearAttractionIntegral¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB2AttractionIntegral
(Class GB2AttractionIntegral)
Class Documentation¶
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class
GB2NuclearAttractionIntegral
: public GB2AttractionIntegral¶ Nuclear Electron Attraction two-center integrals.
The potential is 1/r.
Public Functions
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GB2NuclearAttractionIntegral
(long max_shell_type, double *charges, double *centers, long ncharge)¶ Initialize a GB2NuclearAttractionIntegral object.
- Parameters
max_shell_type
: Highest angular momentum index to be expected in the reset method.charges
: Array with values of the charges.centers
: The centers [[C1_x, C1_y, C1_z],[…],] around which the moment integrals are computed.ncharge
: Number of nuclear charges.
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virtual void
laplace_of_potential
(double gamma, double arg, long mmax, double *output)¶ Evaluate the Laplace transform of the ordinary Coulomb potential.
See Eq. (39) in Ahlrichs’ paper. This is basically a rescaled Boys function.
See base class for more details.
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