Package ffx.numerics.multipole

Class EwaldTensorGlobal

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorGlobal

ffx.numerics.multipole.EwaldTensorGlobal

public class EwaldTensorGlobal
extends CoulombTensorGlobal

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:

• Matt Challacombe, Eric Schwegler and Jan Almlof, Modern developments in Hartree-Fock theory: Fast methods for computing the Coulomb matrix. Computational Chemistry: Review of Current Trends. pp. 53-107, Ed. J. Leczszynski, World Scientifc, 1996.

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

Constructor Summary

Constructors

Constructor	Description
EwaldTensorGlobal(int order, double beta)	Constructor for EwaldMultipoleTensorGlobal.

Method Summary

Modifier and Type	Method	Description
protected static void	fillEwaldSource(int order, double beta, double[] ewaldSource, double R, double[] T000)	Fill the Ewald source terms.
protected static double[]	initEwaldSource(int order, double beta, double[] ewaldSource)	Initialize the Ewald source terms.
protected void	source(double[] T000)	Generate source terms for the Ewald Challacombe et al. recursion.

Methods inherited from class ffx.numerics.multipole.CoulombTensorGlobal

chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, codeVectorTensorRecursion, codeVectorTensorRecursion, 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, codePotentialMultipoleISIMD, codePotentialMultipoleK, codePotentialMultipoleKSIMD, contractMultipoleI, dipoleTorque, generateTensor, generateTensor, getTensor, log, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, potentialMultipoleI, quadrupoleTorque, setR, setTensor, ti, totalEnergy

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

EwaldTensorGlobal

public EwaldTensorGlobal(int order,
 double beta)

Constructor for EwaldMultipoleTensorGlobal.

Parameters:

order - Tensor order.

beta - The Ewald convergence parameter.

Method Details

initEwaldSource

protected static double[] initEwaldSource(int order,
 double beta,
 double[] ewaldSource)

Initialize the Ewald source terms.

Parameters:

order - Tensor order.

beta - The Ewald convergence parameter.

ewaldSource - Location to store the source terms.

Returns:

The source terms.

source

protected void source(double[] T000)

Generate source terms for the Ewald Challacombe et al. recursion.

Overrides:

source in class CoulombTensorGlobal

Parameters:

T000 - Location to store the source terms.

fillEwaldSource

protected static void fillEwaldSource(int order,
 double beta,
 double[] ewaldSource,
 double R,
 double[] T000)

Fill the Ewald source terms.

Parameters:

order - The order plus one.

beta - The Ewald convergence parameter.

ewaldSource - The source terms.

R - The separation distance.

T000 - The location to store the source terms.