Package ffx.numerics.multipole

Class EwaldTensorQI

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorQI

ffx.numerics.multipole.EwaldTensorQI

public class EwaldTensorQI
extends CoulombTensorQI

The EwaldTensorQI class computes derivatives of erfc(r)/|r| via recursion to arbitrary order for Cartesian multipoles in a quasi-internal 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.

Nested Class Summary

Nested classes/interfaces inherited from class ffx.numerics.multipole.MultipoleTensor

MultipoleTensor.COORDINATES, MultipoleTensor.OPERATOR

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
EwaldTensorQI(int order, double beta)	Constructor for EwaldTensorQI.

Method Summary

Modifier and Type	Method	Description
protected void	source(double[] T000)	Generate source terms for the Ewald Challacombe et al.

Methods inherited from class ffx.numerics.multipole.CoulombTensorQI

chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, dipoleIPotentialAtK, dipoleKPotentialAtI, 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, getd2EdZ2, getdEdZ, getTensor, log, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, potentialMultipoleI, quadrupoleTorque, rlmn, setR, setTensor, tensorCount, term, term, ti, ti, totalEnergy

Methods inherited from class java.lang.Object

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

Constructor Details

EwaldTensorQI

public EwaldTensorQI(int order,
 double beta)

Constructor for EwaldTensorQI.

Parameters:

order - Tensor order.

beta - The Ewald convergence parameter.

Method Details

source

protected void source(double[] T000)

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

Overrides:

source in class CoulombTensorQI

Parameters:

T000 - Location to store the source terms.