Class GB2MomentIntegral

Inheritance Relationships

Base Type

Class Documentation

class GB2MomentIntegral : public GB2Integral

Compute the (multipole) moment integrals in a Gaussian orbital basis.

< gto_a | (x - C_x)^l (y - C_y)^m (z - C_z)^n | gto_b >.

Public Functions

GB2MomentIntegral(long max_shell_type, long *xyz, double *center)

Initialize Moment integral calculator.

Parameters
  • max_shell_type: The highest angular momentum index suported
  • xyz: The powers of x,y,z in the integrals (l, m, n).
  • center: The center [C_x, C_y, C_z] around which the moment integrals arecomputed

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

Add integrals for a pair of primite shells to the current contraction.

Parameters
  • coeff: The contraction coefficient for the current primitive.
  • alpha0: The exponent of the primitive shell 0.
  • alpha1: The exponent of the primitive shell 1.
  • scales0: The normalization constants for the basis functions in primitive shell 0.
  • scales1: The normalization constants for the basis functions in primitive shell 1.