Class GB4ErfIntegralLibInt

Inheritance Relationships

Base Type

Class Documentation

class GB4ErfIntegralLibInt : public GB4IntegralLibInt

Short-range electron repulsion four-center integrals.

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

Public Functions

GB4ErfIntegralLibInt(long max_shell_type, double mu)

Initialize a GB4ErfIntegralLibInt object.

Parameters
  • max_shell_type: Highest angular momentum index to be expected in the reset method.
  • mu: The range-separation parameter

virtual void laplace_of_potential(double prefac, double rho, double t, 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