Class GB2GaussAttractionIntegral¶
- Defined in File ints.h
Inheritance Relationships¶
Base Type¶
public GB2AttractionIntegral
(Class GB2AttractionIntegral)
Class Documentation¶
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class
GB2GaussAttractionIntegral
: public GB2AttractionIntegral¶ Gaussian nuclear electron attraction two-center integrals.
The potential is c exp(-alpha r^2).
Public Functions
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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.
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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.
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const double
get_c
() const¶
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const double
get_alpha
() const¶
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