org.jscience.chemistry.quantum.basis
Class ContractedGaussian

java.lang.Object
  org.jscience.chemistry.quantum.basis.ContractedGaussian

public class ContractedGaussian
extends java.lang.Object

The class defines a contracted gaussian and the operations on it.

Constructor Summary

ContractedGaussian(Point3D origin, Power powers)
Creates a new instance of ContractedGaussian

Method Summary

void	addPrimitive(double exponent, double coefficient) Adds a primitive gaussian (PG) to this contracted gaussian list
java.util.ArrayList	getCoefficients() Getter for property coefficients.
java.util.ArrayList	getExponents() Getter for property exponents.
double	getNormalization() Getter for property normalization.
Point3D	getOrigin() Getter for property origin.
Power	getPowers() Getter for property powers.
java.util.ArrayList	getPrimitives() Getter for property primitives.
java.util.ArrayList	getPrimNorms() Getter for property primNorms.
double	kinetic(ContractedGaussian cg) Kinetic Energy (KE) matrix element with another ContractedGaussian
void	normalize() Normalize this basis function.
double	nuclear(ContractedGaussian cg, Point3D center) Nuclear matrix element with another ContractedGaussian and a center
double	overlap(ContractedGaussian cg) Overlap matrix element with another ContractedGaussian
void	setCoefficients(java.util.ArrayList coefficients) Setter for property coefficients.
void	setExponents(java.util.ArrayList exponents) Setter for property exponents.
void	setNormalization(double normalization) Setter for property normalization.
void	setOrigin(Point3D origin) Setter for property origin.
void	setPowers(Power powers) Setter for property powers.
void	setPrimitives(java.util.ArrayList primitives) Setter for property primitives.
void	setPrimNorms(java.util.ArrayList primNorms) Setter for property primNorms.
java.lang.String	toString() overloaded toString()

Methods inherited from class java.lang.Object

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

Constructor Detail

ContractedGaussian

public ContractedGaussian(Point3D origin,
                          Power powers)

Creates a new instance of ContractedGaussian

Parameters:

origin - - the (x, y, z) on which this gaussian is centered

powers - - the powers of this gaussian

Method Detail

addPrimitive

public void addPrimitive(double exponent,
                         double coefficient)

Adds a primitive gaussian (PG) to this contracted gaussian list

Parameters:

exponent - the exponent for this PG

coefficient - the coefficient of this PG

getOrigin

public Point3D getOrigin()

Getter for property origin.

Returns:

Value of property origin.

setOrigin

public void setOrigin(Point3D origin)

Setter for property origin.

Parameters:

origin - New value of property origin.

getPowers

public Power getPowers()

Getter for property powers.

Returns:

Value of property powers.

setPowers

public void setPowers(Power powers)

Setter for property powers.

Parameters:

powers - New value of property powers.

getPrimitives

public java.util.ArrayList getPrimitives()

Getter for property primitives.

Returns:

Value of property primitives.

setPrimitives

public void setPrimitives(java.util.ArrayList primitives)

Setter for property primitives.

Parameters:

primitives - New value of property primitives.

getExponents

public java.util.ArrayList getExponents()

Getter for property exponents.

Returns:

Value of property exponents.

setExponents

public void setExponents(java.util.ArrayList exponents)

Setter for property exponents.

Parameters:

exponents - New value of property exponents.

getCoefficients

public java.util.ArrayList getCoefficients()

Getter for property coefficients.

Returns:

Value of property coefficients.

setCoefficients

public void setCoefficients(java.util.ArrayList coefficients)

Setter for property coefficients.

Parameters:

coefficients - New value of property coefficients.

getNormalization

public double getNormalization()

Getter for property normalization.

Returns:

Value of property normalization.

setNormalization

public void setNormalization(double normalization)

Setter for property normalization.

Parameters:

normalization - New value of property normalization.

normalize

public void normalize()

Normalize this basis function.

overlap

public double overlap(ContractedGaussian cg)

Overlap matrix element with another ContractedGaussian

Parameters:

cg - the ContractedGaussian with which the overlap is to be be determined.

Returns:

the overlap value

kinetic

public double kinetic(ContractedGaussian cg)

Kinetic Energy (KE) matrix element with another ContractedGaussian

Parameters:

cg - the ContractedGaussian with which KE is to be determined.

Returns:

the KE value

nuclear

public double nuclear(ContractedGaussian cg,
                      Point3D center)

Nuclear matrix element with another ContractedGaussian and a center

Parameters:

cg - the ContractedGaussian with which nuclear interaction is to determined.

center - the center at which nuclear energy is to be computed

Returns:

the nuclear value

getPrimNorms

public java.util.ArrayList getPrimNorms()

Getter for property primNorms.

Returns:

Value of property primNorms.

setPrimNorms

public void setPrimNorms(java.util.ArrayList primNorms)

Setter for property primNorms.

Parameters:

primNorms - New value of property primNorms.

toString

public java.lang.String toString()

overloaded toString()

Overrides:

toString in class java.lang.Object