Class GB2ErfAttractionIntegral

Inheritance Relationships

Base Type

Class Documentation

class GB2ErfAttractionIntegral : public GB2AttractionIntegral

Short-range electron repulsion four-center integrals.

The potential is erf(mu*r)/r.

Public Functions

GB2ErfAttractionIntegral(long max_shell_type, double *charges, double *centers, long ncharge, double mu)

Initialize a GB2ErfAttractionIntegral 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.
  • mu: The range-separation parameter.

virtual void laplace_of_potential(double gamma, double arg, long mmax, double *output)

Evaluate the Laplace transform of the long-range Coulomb potential.

(The short-range part is damped away using an error function.) See (52) in Ahlrichs’ paper.

See base class for more details.

const double get_mu() const