Class GB2OverlapIntegral

Inheritance Relationships

Base Type

Class Documentation

class GB2OverlapIntegral : public GB2Integral

Compute the overlap integrals in a Gaussian orbital basis.

Public Functions

GB2OverlapIntegral(long max_shell_type)
virtual void add(double coeff, double alpha0, double alpha1, const double *scales0, const double *scales1)

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

See eqn 2.12 of Taketa et al. (1966)

Parameters
  • coeff: Product of the contraction coefficients of the two primitives.
  • alpha0: The exponent of primitive shell 0.
  • alpha1: The exponent of primitive shell 1.
  • scales0: The normalization prefactors for basis functions in primitive shell 0
  • scales1: The normalization prefactors for basis functions in primitive shell 1