Class GB4ElectronRepulsionIntegralLibInt

Inheritance Relationships

Base Type

Class Documentation

class GB4ElectronRepulsionIntegralLibInt : public GB4IntegralLibInt

Electron repulsion four-center integrals.

The potential is 1/r.

Public Functions

GB4ElectronRepulsionIntegralLibInt(long max_shell_type)

Initialize a GB4ElectronRepulsionIntegralLibInt object.

Parameters
  • max_shell_type: Highest angular momentum index to be expected in the reset method.

virtual void laplace_of_potential(double prefac, double rho, double t, 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.