Class GB4GaussIntegralLibInt¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB4IntegralLibInt
(Class GB4IntegralLibInt)
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¶
-