Uses of Class
ffx.numerics.multipole.PolarizableMultipoleSIMD
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.
-
Uses of PolarizableMultipoleSIMD in ffx.numerics.multipole
Modifier and TypeMethodDescriptionprotected void
CoulombTensorGlobalSIMD.chargeIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I charge at site K.protected void
CoulombTensorQISIMD.chargeIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I charge at site K.protected abstract void
MultipoleTensorSIMD.chargeIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I charge at site K.protected void
CoulombTensorGlobalSIMD.chargeKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K charge at site I.protected void
CoulombTensorQISIMD.chargeKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K charge at site I.protected abstract void
MultipoleTensorSIMD.chargeKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K charge at site I.protected DoubleVector
GKTensorGlobalSIMD.dipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK dipole tensor.protected DoubleVector
GKTensorQISIMD.dipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK dipole tensor.GKTensorGlobalSIMD.dipolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Dipole Polarization Energy and Gradient.GKTensorQISIMD.dipolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Dipole Polarization Energy and Gradient.protected final void
MultipoleTensorSIMD.dipoleTorque
(PolarizableMultipoleSIMD m, DoubleVector[] torque) Compute the torque on a permanent dipole.protected DoubleVector
GKTensorGlobalSIMD.monopoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK monopole tensor.protected DoubleVector
GKTensorQISIMD.monopoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK monopole tensor.GKTensorGlobalSIMD.monopolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi) Monopole Polarization Energy and Gradient.GKTensorQISIMD.monopolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi) Monopole Polarization Energy and Gradient.GKEnergyGlobalSIMD.multipoleEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the multipole energy.GKEnergyQISIMD.multipoleEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the multipole energy.GKTensorGlobalSIMD.multipoleEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Permanent multipole energy.GKTensorQISIMD.multipoleEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Permanent multipole energy.protected final DoubleVector
MultipoleTensorSIMD.multipoleEnergy
(PolarizableMultipoleSIMD m) Contract a multipole with the potential and its derivatives.MultipoleTensorSIMD.multipoleEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GKEnergyGlobalSIMD.multipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK) Compute the multipole energy and gradient.GKEnergyQISIMD.multipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK) Compute the multipole energy and gradient.GKTensorGlobalSIMD.multipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) GK Permanent multipole energy and gradient.GKTensorQISIMD.multipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) GK Permanent multipole energy and gradient.MultipoleTensorSIMD.multipoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient.GKEnergyGlobalSIMD.multipoleEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the Born chain-rule term for the multipole energy.GKEnergyQISIMD.multipoleEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the Born chain-rule term for the multipole energy.GKTensorGlobalSIMD.multipoleEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Permanent multipole Born grad.GKTensorQISIMD.multipoleEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Permanent multipole Born grad.protected final void
MultipoleTensorSIMD.multipoleGradient
(PolarizableMultipoleSIMD m, DoubleVector[] g) Compute the permanent multipole gradient.protected void
CoulombTensorGlobalSIMD.multipoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) protected void
CoulombTensorQISIMD.multipoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) protected abstract void
MultipoleTensorSIMD.multipoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) protected void
CoulombTensorGlobalSIMD.multipoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) protected void
CoulombTensorQISIMD.multipoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) protected abstract void
MultipoleTensorSIMD.multipoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) protected final void
MultipoleTensorSIMD.multipoleTorque
(PolarizableMultipoleSIMD m, DoubleVector[] torque) Compute the torque on a permanent multipole.GKTensorGlobalSIMD.mutualPolarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Mutual Polarization Contribution to the Born grad.GKTensorQISIMD.mutualPolarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Mutual Polarization Contribution to the Born grad.GKEnergyGlobalSIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the polarization energy.GKEnergyQISIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Compute the polarization energy.GKTensorGlobalSIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Polarization Energy.GKTensorGlobalSIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector scaleEnergy) GK Polarization Energy.GKTensorQISIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Polarization Energy.GKTensorQISIMD.polarizationEnergy
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector scaleEnergy) GK Polarization Energy.protected final DoubleVector
MultipoleTensorSIMD.polarizationEnergy
(PolarizableMultipoleSIMD m) Contract an induced dipole with the potential and its derivatives.GKEnergyGlobalSIMD.polarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK) Compute the polarization energy and gradient.GKEnergyQISIMD.polarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector mutualMask, DoubleVector[] gI, DoubleVector[] tI, DoubleVector[] tK) Compute the polarization energy and gradient.GKTensorGlobalSIMD.polarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Polarization Energy and Gradient.GKTensorQISIMD.polarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Polarization Energy and Gradient.MultipoleTensorSIMD.polarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector inductionMask, DoubleVector energyMask, DoubleVector mutualMask, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Polarization Energy and Gradient.GKTensorGlobalSIMD.polarizationEnergyBorn
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Polarization Energy.GKTensorQISIMD.polarizationEnergyBorn
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Polarization Energy.GKEnergyGlobalSIMD.polarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, boolean mutual) Compute the Born chain-rule term for the polarization energy.GKEnergyQISIMD.polarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, boolean mutual) Compute the Born chain-rule term for the polarization energy.GKTensorGlobalSIMD.polarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Direct Polarization Born grad.GKTensorQISIMD.polarizationEnergyBornGrad
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) GK Direct Polarization Born grad.protected final DoubleVector
MultipoleTensorSIMD.polarizationEnergyS
(PolarizableMultipoleSIMD m) Contract an induced dipole with the potential and its derivatives.protected DoubleVector
GKTensorGlobalSIMD.quadrupoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK quadrupole tensor.protected DoubleVector
GKTensorQISIMD.quadrupoleEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Gk, DoubleVector[] Ti, DoubleVector[] Tk) Permanent multipole energy and gradient using the GK quadrupole tensor.protected void
CoulombTensorGlobalSIMD.quadrupoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I quadrupole at site K.protected void
CoulombTensorQISIMD.quadrupoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I quadrupole at site K.protected abstract void
MultipoleTensorSIMD.quadrupoleIPotentialAtK
(PolarizableMultipoleSIMD mI, int order) Compute the field components due to site I quadrupole at site K.protected void
CoulombTensorGlobalSIMD.quadrupoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K quadrupole at site I.protected void
CoulombTensorQISIMD.quadrupoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K quadrupole at site I.protected abstract void
MultipoleTensorSIMD.quadrupoleKPotentialAtI
(PolarizableMultipoleSIMD mK, int order) Compute the field components due to site K quadrupole at site I.GKTensorGlobalSIMD.quadrupolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Quadrupole Polarization Energy and Gradient.GKTensorQISIMD.quadrupolePolarizationEnergyAndGradient
(PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK, DoubleVector[] Gi, DoubleVector[] Ti, DoubleVector[] Tk) Quadrupole Polarization Energy and Gradient.protected final void
MultipoleTensorSIMD.quadrupoleTorque
(PolarizableMultipoleSIMD m, DoubleVector[] torque) Compute the torque on a permanent quadrupole.void
QIFrameSIMD.rotateInducedDipoles
(PolarizableMultipoleSIMD m) Rotate the induced dipoles components.void
QIFrameSIMD.rotatePermanentMultipole
(PolarizableMultipoleSIMD m) Rotate the permanent multipole.void
QIFrameSIMD.rotatePolarizableMultipole
(PolarizableMultipoleSIMD m) Rotate the permanent multipole and induced dipole.void
QIFrameSIMD.setAndRotate
(DoubleVector[] r, PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Update the QIFrame rotation matrix and rotate the multipoles.void
QIFrameSIMD.setAndRotate
(DoubleVector dx, DoubleVector dy, DoubleVector dz, PolarizableMultipoleSIMD mI, PolarizableMultipoleSIMD mK) Update the QIFrame rotation matrix and rotate the multipoles.