Package ffx.numerics.multipole

Class EwaldTensorQISIMD

java.lang.Object

ffx.numerics.multipole.MultipoleTensorSIMD

ffx.numerics.multipole.CoulombTensorQISIMD

ffx.numerics.multipole.EwaldTensorQISIMD

public class EwaldTensorQISIMD
extends CoulombTensorQISIMD

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.

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

Method Summary

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

Methods inherited from class ffx.numerics.multipole.CoulombTensorQISIMD

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

EwaldTensorQISIMD

public EwaldTensorQISIMD(int order,
 double beta)

Constructor for EwaldTensorQI.

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 CoulombTensorQISIMD

Parameters:

T000 - Location to store the source terms.