Package ffx.numerics.multipole

Class TholeTensorGlobal

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorGlobal

ffx.numerics.multipole.TholeTensorGlobal

public class TholeTensorGlobal
extends CoulombTensorGlobal

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.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
TholeTensorGlobal(int order, double thole, double AiAk)	Constructor for EwaldMultipoleTensorGlobal.
TholeTensorGlobal(int order, double thole, double AiAk, boolean directDamping)

Method Summary

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

TholeTensorGlobal

public TholeTensorGlobal(int order,
 double thole,
 double 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.

TholeTensorGlobal

public TholeTensorGlobal(int order,
 double thole,
 double AiAk,
 boolean directDamping)

Method Details

setThole

public void setThole(double thole,
 double AiAk)

Set Thole damping parameters

Parameters:

thole - a double.

AiAk - a double.

checkThole

public boolean checkThole(double 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(double thole,
 double AiAk,
 double 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(double[] T000)

Generate source terms for the Challacombe et al. recursion.

Overrides:

source in class CoulombTensorGlobal

Parameters:

T000 - Location to store the source terms.

tholeSource

protected static void tholeSource(double thole,
 double AiAk,
 double R,
 boolean direct,
 double[] 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.