org.jscience.chemistry.quantum.basis
Class ContractedGaussian

java.lang.Object
  extended by 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