Package ffx.numerics.multipole

Class EwaldTensorGlobalSIMD

java.lang.Object

ffx.numerics.multipole.MultipoleTensorSIMD

ffx.numerics.multipole.CoulombTensorGlobalSIMD

ffx.numerics.multipole.EwaldTensorGlobalSIMD

public class EwaldTensorGlobalSIMD
extends CoulombTensorGlobalSIMD

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.MultipoleTensorSIMD

coordinates, coulombSource, E000, E001, E002, E003, E010, E011, E012, E020, E021, E030, E100, E101, E102, E110, E111, E120, E200, E201, E210, E300, il, im, in, o1, operator, order, R, R000, R001, R002, R003, R004, R005, R006, R010, R011, R012, R013, R014, R015, R020, R021, R022, R023, R024, R030, R031, R032, R033, R040, R041, R042, R050, R051, R060, R100, R101, R102, R103, R104, R105, R110, R111, R112, R113, R114, R120, R121, R122, R123, R130, R131, R132, R140, R141, R150, r2, R200, R201, R202, R203, R204, R210, R211, R212, R213, R220, R221, R222, R230, R231, R240, R300, R301, R302, R303, R310, R311, R312, R320, R321, R330, R400, R401, R402, R410, R411, R420, R500, R501, R510, R600, size, 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, x, y, z

Constructor Summary

Constructors

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

Method Summary

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

Methods inherited from class ffx.numerics.multipole.CoulombTensorGlobalSIMD

chargeIPotentialAtK, chargeKPotentialAtI, dipoleIPotentialAtK, dipoleKPotentialAtI, multipoleIPotentialAtK, multipoleKPotentialAtI, order1, order2, order3, order4, order5, order6, quadrupoleIPotentialAtK, quadrupoleKPotentialAtI, setR

Methods inherited from class ffx.numerics.multipole.MultipoleTensorSIMD

dipoleTorque, generateTensor, getSource, multipoleEnergy, multipoleEnergy, multipoleEnergyAndGradient, multipoleGradient, multipoleTorque, polarizationEnergy, polarizationEnergyAndGradient, polarizationEnergyS, quadrupoleTorque, setR, ti

Methods inherited from class java.lang.Object

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

Constructor Details

EwaldTensorGlobalSIMD

public EwaldTensorGlobalSIMD(int order,
 double beta)

Constructor for EwaldMultipoleTensorGlobal.

Parameters:

order - Tensor order.

beta - The Ewald convergence parameter.

Method Details

source

protected void source(DoubleVector[] T000)

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

Overrides:

source in class CoulombTensorGlobalSIMD

Parameters:

T000 - Location to store the source terms.

fillEwaldSource

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

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.

work - A work array for generation of source terms that cannot be vectorized.