org.jscience.chemistry.quantum.basis
Class PrimitiveGaussian

java.lang.Object
  extended by org.jscience.chemistry.quantum.basis.PrimitiveGaussian

public class PrimitiveGaussian
extends java.lang.Object

The class defines a primitive gaussian (PG) and the operations on it.


Constructor Summary
PrimitiveGaussian(Point3D origin, Power powers, double exponent, double coefficient)
          Creates a new instance of PrimitiveGaussian
 
Method Summary
 double getCoefficient()
          Getter for property coefficient.
 double getExponent()
          Getter for property exponent.
 double getNormalization()
          Getter for property normalization.
 Point3D getOrigin()
          Getter for property origin.
 Power getPowers()
          Getter for property powers.
 double kinetic(PrimitiveGaussian pg)
          Kinetic Energy (KE) matrix element with another PrimitiveGaussian
 void normalize()
          Normalize this basis function.
 double nuclear(PrimitiveGaussian pg, Point3D center)
          Nuclear matrix element with another PrimitiveGaussian
 double overlap(PrimitiveGaussian pg)
          Overlap matrix element with another PrimitiveGaussian
 void setCoefficient(double coefficient)
          Setter for property coefficient.
 void setExponent(double exponent)
          Setter for property exponent.
 void setNormalization(double normalization)
          Setter for property normalization.
 void setOrigin(Point3D origin)
          Setter for property origin.
 void setPowers(Power powers)
          Setter for property powers.
 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

PrimitiveGaussian

public PrimitiveGaussian(Point3D origin,
                         Power powers,
                         double exponent,
                         double coefficient)
Creates a new instance of PrimitiveGaussian

Parameters:
origin - - the (x, y, z) on which this gaussian is centered
powers - - the powers of this gaussian
exponent - - the exponent for this PG
coefficient - - the coefficient for this PG
Method Detail

getExponent

public double getExponent()
Getter for property exponent.

Returns:
Value of property exponent.

setExponent

public void setExponent(double exponent)
Setter for property exponent.

Parameters:
exponent - New value of property exponent.

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.

getCoefficient

public double getCoefficient()
Getter for property coefficient.

Returns:
Value of property coefficient.

setCoefficient

public void setCoefficient(double coefficient)
Setter for property coefficient.

Parameters:
coefficient - New value of property coefficient.

normalize

public void normalize()
Normalize this basis function.


H. Phys. Soc. Japan, 21, 2313, 1966


overlap

public double overlap(PrimitiveGaussian pg)
Overlap matrix element with another PrimitiveGaussian

Parameters:
pg - the PrimitiveGaussian with which the overlap is to be be determined.
Returns:
the overlap value

kinetic

public double kinetic(PrimitiveGaussian pg)
Kinetic Energy (KE) matrix element with another PrimitiveGaussian

Parameters:
pg - the PrimitiveGaussian with which KE is to be determined.
Returns:
the KE value

nuclear

public double nuclear(PrimitiveGaussian pg,
                      Point3D center)
Nuclear matrix element with another PrimitiveGaussian

Parameters:
pg - the PrimitiveGaussian with which nuclear interaction is to be determined.
center - the center at which nuclear energy is to be computed
Returns:
the nuclear value

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.

toString

public java.lang.String toString()
overloaded toString()

Overrides:
toString in class java.lang.Object