Psi4
MultipolePotentialInt Class Reference

Computes multipole potential integrals, needed for EFP calculations. Currently computes potential integrals through octopoles. More...

#include <efpmultipolepotential.h>

Detailed Description

Computes multipole potential integrals, needed for EFP calculations. Currently computes potential integrals through octopoles.

Use an IntegralFactory to create this object. The compute method takes a vector of SharedMatrix objects, which will be populated in the following order, which matches the order expected by libEFP. The scale factors are the prefactors that should be included in any contractions involving these integrals where the numerator comes from permutational symmetry, and the denominator arises from the coefficients of the power series expansion of the Coulomb operator.

Matrix # | Multipole Type | Scale Factor

| // Charge | 0 | 0 | 1 | // Dipole | 1 | X | 1 2 | Y | 1 3 | Z | 1 | // Quadrupole | 4 | XX | 1/3 5 | YY | 1/3 6 | ZZ | 1/3 7 | XY | 2/3 8 | XZ | 2/3 9 | YZ | 2/3 | // Octupole | 10 | XXX | 1/15 11 | YYY | 1/15 12 | ZZZ | 1/15 13 | XXY | 3/15 14 | XXZ | 3/15 15 | XYY | 3/15 16 | YYZ | 3/15 17 | XZZ | 3/15 18 | YZZ | 3/15 19 | XYZ | 6/15


The documentation for this class was generated from the following file: