Package ffx.numerics.multipole
Class EwaldTensorGlobal
java.lang.Object
ffx.numerics.multipole.MultipoleTensor
ffx.numerics.multipole.CoulombTensorGlobal
ffx.numerics.multipole.EwaldTensorGlobal
The EwaldMultipoleTensorGlobal class computes derivatives of erfc(r)/|r| via
recursion to arbitrary order for Cartesian multipoles in the global frame.
- Since:
- 1.0
- Author:
- Michael J. Schnieders
- See Also:
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Nested Class Summary
Nested classes/interfaces inherited from class ffx.numerics.multipole.MultipoleTensor
MultipoleTensor.COORDINATES, MultipoleTensor.OPERATOR
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Field Summary
Fields inherited from class ffx.numerics.multipole.MultipoleTensor
coordinates, coulombSource, il, im, in, o1, operator, order, R, r2, size, t000, T000, t001, t002, t003, t004, t005, t006, t010, t011, t012, t013, t014, t015, t020, t021, t022, t023, t024, t030, t031, t032, t033, t040, t041, t042, t050, t051, t060, t100, t101, t102, t103, t104, t105, t110, t111, t112, t113, t114, t120, t121, t122, t123, t130, t131, t132, t140, t141, t150, t200, t201, t202, t203, t204, t210, t211, t212, t213, t220, t221, t222, t230, t231, t240, t300, t301, t302, t303, t310, t311, t312, t320, t321, t330, t400, t401, t402, t410, t411, t420, t500, t501, t510, t600, work, x, y, z
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Constructor Summary
ConstructorDescriptionEwaldTensorGlobal
(int order, double beta) Constructor for EwaldMultipoleTensorGlobal. -
Method Summary
Modifier and TypeMethodDescriptionprotected void
source
(double[] T000) Generate source terms for the Ewald Challacombe et al.Methods inherited from class ffx.numerics.multipole.CoulombTensorGlobal
chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, dipoleIPotentialAtK, dipoleKPotentialAtI, getd2EdZ2, getdEdZ, multipoleIPotentialAtK, multipoleKPotentialAtI, noStorageRecursion, noStorageRecursion, order1, order2, order3, order4, order5, order6, quadrupoleIPotentialAtK, quadrupoleKPotentialAtI, recursion, recursion, setR, Tlmnj
Methods inherited from class ffx.numerics.multipole.MultipoleTensor
codePotentialMultipoleI, codePotentialMultipoleK, contractMultipoleI, dipoleTorque, generateTensor, generateTensor, getTensor, log, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, potentialMultipoleI, quadrupoleTorque, rlmn, setR, setTensor, tensorCount, term, term, ti, ti, totalEnergy
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Constructor Details
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EwaldTensorGlobal
public EwaldTensorGlobal(int order, double beta) Constructor for EwaldMultipoleTensorGlobal.- Parameters:
order
- Tensor order.beta
- The Ewald convergence parameter.
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Method Details
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source
protected void source(double[] T000) Generate source terms for the Ewald Challacombe et al. recursion.- Overrides:
source
in classCoulombTensorGlobal
- Parameters:
T000
- Location to store the source terms.
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