Class ShellPairData

Class Documentation

class ShellPairData

Stores the (shifted, for derivs) angular momenta, number of cartesians in a shell pair, and shifted centers.

Public Members

int LA

Angular momentum of shellA, shifted if deriv > 0.

int LB

Angular momentum of shellB, shifted if deriv > 0.

int maxLBasis

Maximum angular momentum in the orbital basis.

int ncartA

No. of cartesian BFs in shellA.

int ncartB

No. of cartesian BFs in shellB

double A[3]

xyz coords of shellA relative to ECP

double B[3]

xyz coords of shellB relative to ECP

double A2

Square of distance from ECP to shellA.

double Am

Magnitude of distance from ECP to shellA.

double B2

Square of distance from ECP to shellB.

double Bm

Magnitude of distance from ECP to shellB.

double RAB2

Square of distance between shells A and B.

double RABm

Magnitude of distance between shells A and B.

bool A_on_ecp

True if Am == 0.

bool B_on_ecp

True if Bm == 0.