Class GB2GaussAttractionIntegral

Inheritance Relationships

Base Type

Class Documentation

class GB2GaussAttractionIntegral : public GB2AttractionIntegral

Gaussian nuclear electron attraction two-center integrals.

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

Public Functions

GB2GaussAttractionIntegral(long max_shell_type, double *charges, double *centers, long ncharge, double c, double alpha)

Initialize a GB2GaussAttractionIntegral 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.
  • c: Coefficient of the gaussian.
  • alpha: Exponential parameter of the gaussian.

virtual void laplace_of_potential(double gamma, double arg, 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