Package ffx.numerics.multipole

Class TholeTensorQI

java.lang.Object

ffx.numerics.multipole.MultipoleTensor

ffx.numerics.multipole.CoulombTensorQI

ffx.numerics.multipole.TholeTensorQI

public class TholeTensorQI
extends CoulombTensorQI

The TholeTensorQI class computes derivatives of Thole damping via recursion to order <= 4 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.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
TholeTensorQI(int order, double thole, double AiAk)	Constructor for TholeTensorQI.

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).
void	setThole(double thole, double AiAk)	Set Thole damping parameters
protected void	source(double[] T000)	Generate source terms for the Challacombe et al. recursion.

Methods inherited from class ffx.numerics.multipole.CoulombTensorQI

chargeIPotentialAtK, chargeKPotentialAtI, codeTensorRecursion, codeVectorTensorRecursion, 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, codePotentialMultipoleISIMD, codePotentialMultipoleK, codePotentialMultipoleKSIMD, contractMultipoleI, dipoleTorque, generateTensor, generateTensor, getd2EdZ2, getdEdZ, 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

TholeTensorQI

public TholeTensorQI(int order,
 double thole,
 double AiAk)

Constructor for TholeTensorQI.

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(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.

source

protected void source(double[] T000)

Generate source terms for the Challacombe et al. recursion.

Overrides:

source in class CoulombTensorQI

Parameters:

T000 - Location to store the source terms.