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
-
ClassDescriptionThe AmoebaPlusDampTensorGlobal class computes derivatives of damping via recursion to order <= 2 for Cartesian multipoles defined in AMOEBA+.The AmoebaPlusDampTensorGlobal class computes derivatives of overlap via recursion to order <= 6 for Cartesian multipoles defined in AMOEBA+.This class allows for the source terms of tensors to be combined, and therefore multiple interaction tensors can be computed simultaneously (as a sum).Global 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 EwaldMultipoleTensorGlobal class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.The EwaldMultipoleTensorGlobal class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in the global frame.The EwaldTensorQI class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.The EwaldTensorQI class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal frame.GKEnergyGlobal computes the generalized Kirkwood energy and forces in a global frame.GKEnergyGlobal computes the generalized Kirkwood energy and forces in a global frame.The GKEnergyQI class computes the Generalized Kirkwood energy and forces using a QI frame.The GKEnergyQI class computes the Generalized Kirkwood energy and forces using a QI frame.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 GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.The GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.The "mode" for the tensor (either POTENTIAL or BORN).The GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.The GeneralizedKirkwoodTensor class contains utilities for generated Generalized Kirkwood interaction tensors.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.The QIFrame class defines a quasi-internal frame between two atoms.The QIFrame class defines a quasi-internal frame between two atoms.The TholeTensorGlobal class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in either a global frame.The TholeTensorGlobal class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in either a global frame.The TholeTensorQI class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in a quasi-internal frame.The TholeTensorQI class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in a quasi-internal frame.