Package ffx.numerics.multipole

@ParametersAreNonnullByDefault package ffx.numerics.multipole

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.

Since:

1.0

Author:

Michael J. Schnieders

Related Packages

Package	Description
ffx.numerics	The Numerics package has support for atomic double arrays, FFTs (1D and 3D), numerical integration (1D), complex numbers, vector operations, multipole tensors, multi-dimensional optimization, special functions, splines and switching functions.

Class	Description
CoulombTensorGlobal	The CoulombTensorGlobal class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.
CoulombTensorQI	The CoulombTensorQI class computes derivatives of 1/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.
EwaldTensorGlobal	The EwaldMultipoleTensorGlobal class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.
EwaldTensorQI	The EwaldTensorQI class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.
GKEnergyGlobal
GKEnergyQI
GKSource
GKSource.GK_MULTIPOLE_ORDER	The GK tensor can be constructed for a monopole potential (GB), a dipole potential or a quadrupole potential.
GKSource.GK_TENSOR_MODE	The "mode" for the tensor (either POTENTIAL or BORN).
GKTensorGlobal	The GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.
GKTensorQI	The GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.
MultipoleTensor	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.
MultipoleTensor.COORDINATES	Global and Quasi-Internal (QI) coordinate systems are supported.
MultipoleTensor.OPERATOR	Operators that are supported.
PolarizableMultipole	The PolarizableMultipole class defines a polarizable multipole.
QIFrame	The QIFrame class defines a quasi-internal frame between two atoms.
TholeTensorGlobal	The TholeTensorGlobal class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in either a global frame.
TholeTensorQI	The TholeTensorQI class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in a quasi-internal frame.