Package ffx.numerics.multipole

Class TholeTensorGlobalSIMD

java.lang.Object

ffx.numerics.multipole.MultipoleTensorSIMD

ffx.numerics.multipole.CoulombTensorGlobalSIMD

ffx.numerics.multipole.TholeTensorGlobalSIMD

public class TholeTensorGlobalSIMD
extends CoulombTensorGlobalSIMD

The TholeTensorGlobal class computes derivatives of Thole damping via recursion to order <= 4 for Cartesian multipoles in either a 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, work, x, y, z

Constructor Summary

Constructors

Constructor	Description
TholeTensorGlobalSIMD(int order, DoubleVector thole, DoubleVector AiAk)	Constructor for EwaldMultipoleTensorGlobal.

Method Summary

Modifier and Type	Method	Description
boolean	checkThole(DoubleVector r)	Check if the Thole damping is exponential is greater than zero (or the interaction can be neglected).
protected static boolean	checkThole(DoubleVector thole, DoubleVector AiAk, DoubleVector r)	Check if the Thole damping is exponential is greater than zero (or the interaction can be neglected).
void	setThole(DoubleVector thole, DoubleVector AiAk)	Set Thole damping parameters
protected void	source(DoubleVector[] T000)	Generate source terms for the Challacombe et al. recursion.
protected static void	tholeSource(DoubleVector thole, DoubleVector AiAk, DoubleVector R, DoubleVector[] T000)	Generate source terms for the 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

TholeTensorGlobalSIMD

public TholeTensorGlobalSIMD(int order,
 DoubleVector thole,
 DoubleVector AiAk)

Constructor for EwaldMultipoleTensorGlobal.

Parameters:

order - Tensor order.

thole - Thole damping parameter is set to min(pti,ptk)).

AiAk - parameter = 1/(alphaI^6*alphaK^6) where alpha is polarizability.

Method Details

setThole

public void setThole(DoubleVector thole,
 DoubleVector AiAk)

Set Thole damping parameters

Parameters:

thole - a double.

AiAk - a double.

checkThole

public boolean checkThole(DoubleVector r)

Check if the Thole damping is exponential is greater than zero (or the interaction can be neglected).

Parameters:

r - The separation distance.

Returns:

True if -thole*u^3 is greater than -50.0.

checkThole

protected static boolean checkThole(DoubleVector thole,
 DoubleVector AiAk,
 DoubleVector r)

Check if the Thole damping is exponential is greater than zero (or the interaction can be neglected).

Parameters:

thole - Thole damping parameter is set to min(pti,ptk)).

AiAk - parameter = 1/(alphaI^6*alphaK^6) where alpha is polarizability.

r - The separation distance.

Returns:

True if -thole*u^3 is greater than -50.0.

source

protected void source(DoubleVector[] T000)

Generate source terms for the Challacombe et al. recursion.

Overrides:

source in class CoulombTensorGlobalSIMD

Parameters:

T000 - Location to store the source terms.

tholeSource

protected static void tholeSource(DoubleVector thole,
 DoubleVector AiAk,
 DoubleVector R,
 DoubleVector[] T000)

Generate source terms for the Challacombe et al. recursion.

Parameters:

thole - Thole damping parameter is set to min(pti,ptk)).

AiAk - parameter = 1/(alphaI^6*alphaK^6) where alpha is polarizability.

R - The separation distance.

T000 - Location to store the source terms.