Class GB4IntraDensIntegralLibInt

Inheritance Relationships

Base Type

Class Documentation

class GB4IntraDensIntegralLibInt : public GB4DIntegralLibInt

Intracular (four-center) density integrals at coordinate point.

The potential is (r - point).

Public Functions

GB4IntraDensIntegralLibInt(long max_shell_type, double *point)

Initialize a GB4IntraDensIntegralLibInt 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, double *p, double *q, 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.