Class GB4DIntegralLibInt

Inheritance Relationships

Base Type

Derived Type

Class Documentation

class GB4DIntegralLibInt : public GB4Integral

Base class for four-center density integrals that use LibInt.

Subclassed by GB4IntraDensIntegralLibInt

Public Functions

GB4DIntegralLibInt(long max_shell_type)

Initialize a GB4DensIntegralLibInt object.

Parameters
  • max_shell_type: Highest angular momentum index to be expected in the reset method.

~GB4DIntegralLibInt()
virtual void reset(long shell_type0, long shell_type1, long shell_type2, long shell_type3, const double *r0, const double *r1, const double *r2, const double *r3)

Set internal parameters for a new group of four contractions.

See base class for details.

virtual void add(double coeff, double alpha0, double alpha1, double alpha2, double alpha3, const double *scales0, const double *scales1, const double *scales2, const double *scales3)

Add results for a combination of Cartesian primitive shells to the work array.

See base class for details.

virtual void laplace_of_potential(double prefac, double rho, double t, double *p, double *q, long mmax, double *output) = 0

Evaluate the Laplace transform of the the potential.

For theoretical details and the precise definition of the Laplace transform, we refer to the following paper:

Ahlrichs, R. A simple algebraic derivation of the Obara-Saika scheme for general two-electron interaction potentials. Phys. Chem. Chem. Phys. 8, 3072–3077 (2006). 10.1039/B605188J

For the general definition of this transform, see Eq. (8) in the reference above. Section 5 contains solutions of the Laplace transform for several popular cases.

Parameters
  • prefac: Prefactor with which all results in the output array are multiplied.
  • rho: See Eq. (3) in Ahlrichs’ paper.
  • t: Rescaled distance between the two centers obtained from the application of the Gaussian product theorem. See Eq. (5) in Ahlrichs’ paper.
  • mmax: Maximum derivative of the Laplace transform to be considered.
  • output: Output array. The size must be at least mmax + 1.