Uses of Package
ffx.numerics.multipole
Package
Description
The Multipole package computes derivatives of 1/|r| via recursion to arbitrary order using
Cartesian multipoles in either a global frame or a quasi-internal frame.
-
ClassDescriptionThe CoulombTensorGlobal class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.The CoulombTensorQI class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.The GK tensor can be constructed for a monopole potential (GB), a dipole potential or a quadrupole potential.The "mode" for the tensor (either POTENTIAL or BORN).The abstract MultipoleTensor is extended by classes that compute derivatives of 1/|r| via recursion to arbitrary order using Cartesian multipoles in either a global frame or a quasi-internal frame.Global and Quasi-Internal (QI) coordinate systems are supported.Operators that are supported.The PolarizableMultipole class defines a polarizable multipole.