Class GB4GaussIntegralLibInt

Inheritance Relationships

Base Type

Class Documentation

class GB4GaussIntegralLibInt : public GB4IntegralLibInt

Gaussian electron repulsion four-center integrals.

The potential is c exp(-alpha r^2).

Public Functions

GB4GaussIntegralLibInt(long max_shell_type, double c, double alpha)

Initialize a GB4GaussIntegralLibInt object.

Parameters
  • max_shell_type: Highest angular momentum index to be expected in the reset method.
  • c: Coefficient of the gaussian.
  • alpha: Exponential parameter of the gaussian.

virtual void laplace_of_potential(double prefac, double rho, double t, long mmax, double *output)

Evaluate the Laplace transform of the Gaussian potential.

See Ahlrichs’ paper for details. This type of potential is used in the papers of P.M.W Gill et al. and J. Toulouse et al.:

Gill, P. M. W., & Adamson, R. D. (1996). A family of attenuated Coulomb operators. Chem. Phys. Lett., 261(1-2), 105–110. http://doi.org/10.1016/0009-2614(96)00931-1

Toulouse, J., Colonna, F., & Savin, A. (2004). Long-range-short-range separation of the electron-electron interaction in density-functional theory. Phys. Rev. A, 70, 62505. http://doi.org/10.1103/PhysRevA.70.062505

See base class for more details.

const double get_c() const
const double get_alpha() const