Uses of Package
ffx.numerics.multipole
Packages that use 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.
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Classes in ffx.numerics.multipole used by ffx.numerics.multipoleClassDescriptionGlobal and Quasi-Internal (QI) coordinate systems are supported.The CoulombTensorGlobal class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.The CoulombTensorGlobal class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame using SIMD instructions.The CoulombTensorQI class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.The CoulombTensorQISIMD class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame using SIMD instructions.The GK tensor can be constructed for a monopole potential (GB), a dipole potential or a quadrupole potential.The GKSource class generates the source terms for the Generalized Kirkwood version of the tensor recursion.The GKSource class generates the source terms for the Generalized Kirkwood version of the tensor recursion.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.The abstract MultipoleTensorSIMD 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.Operators that are supported.The PolarizableMultipole class defines a polarizable multipole.The PolarizableMultipole class defines a polarizable multipole.