Class GB2NuclearAttractionIntegral

Inheritance Relationships

Base Type

Class Documentation

class GB2NuclearAttractionIntegral : public GB2AttractionIntegral

Nuclear Electron Attraction two-center integrals.

The potential is 1/r.

Public Functions

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.

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.