org.openscience.cdk.math.qm

Class FourierGridBasis

java.lang.Object

org.openscience.cdk.math.qm.FourierGridBasis

All Implemented Interfaces:

IBasis

public class FourierGridBasis
extends Object
implements IBasis

At this time this class does not work correcly. The theory were from (Marston, C.C.. J.Chem.Phys.. 1989. 91).

Author:

Stephan Michels <stephan@vern.chem.tu-berlin.de>

Source code:

master

Belongs to CDK module:

qm

Created on:

2001-07-02

Constructor Summary

Constructors

Constructor and Description
FourierGridBasis(int N, double minx, double maxx, IFunction potential)

Method Summary

Modifier and Type	Method and Description
double	calcI(int i, int j, int k, int l) Calculates a two eletron fout center integral I = <chi_i chi_j | 1/r12 | chi_k chi_l >.
double	calcJ(int i, int j) Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.
double	calcS(int i, int j) Calculate the overlap integral S = <phi_i|phi_j>.
double	calcV(int i, int j) Calculates the potential V = <chi_i | 1/r | chi_j>.
double	getMaxX() Gets the dimension of the volume, which describes the base.
double	getMaxY() Gets the dimension of the volume, which describes the base.
double	getMaxZ() Gets the dimension of the volume, which describes the base.
double	getMinX() Gets the dimension of the volume, which describes the base.
double	getMinY() Gets the dimension of the volume, which describes the base.
double	getMinZ() Gets the dimension of the volume, which describes the base.
int	getSize() Gets the number of base vectors
double	getValue(int index, double x, double y, double z) Calculates the function value an (x,y,z).
Vector	getValues(int index, Matrix m) Calculates the function values.

Methods inherited from class java.lang.Object

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

Constructor Detail

FourierGridBasis

public FourierGridBasis(int N,
                        double minx,
                        double maxx,
                        IFunction potential)

Method Detail

getSize

public int getSize()

Description copied from interface: IBasis

Gets the number of base vectors

Specified by:

getSize in interface IBasis

getMinX

public double getMinX()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMinX in interface IBasis

getMaxX

public double getMaxX()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMaxX in interface IBasis

getMinY

public double getMinY()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMinY in interface IBasis

getMaxY

public double getMaxY()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMaxY in interface IBasis

getMinZ

public double getMinZ()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMinZ in interface IBasis

getMaxZ

public double getMaxZ()

Description copied from interface: IBasis

Gets the dimension of the volume, which describes the base.

Specified by:

getMaxZ in interface IBasis

getValue

public double getValue(int index,
                       double x,
                       double y,
                       double z)

Description copied from interface: IBasis

Calculates the function value an (x,y,z).

Specified by:

getValue in interface IBasis

Parameters:

index - The number of the base

getValues

public Vector getValues(int index,
                        Matrix m)

Description copied from interface: IBasis

Calculates the function values.

Specified by:

getValues in interface IBasis

Parameters:

index - The number of the base

calcS

public double calcS(int i,
                    int j)

Description copied from interface: IBasis

Calculate the overlap integral S = <phi_i|phi_j>.

Specified by:

calcS in interface IBasis

Parameters:

i - Index of the first base

j - Index of the second base

calcJ

public double calcJ(int i,
                    int j)

Description copied from interface: IBasis

Calculates the impulse J = -<d/dr chi_i | d/dr chi_j>.

Specified by:

calcJ in interface IBasis

Parameters:

i - Index of the first base

j - Index of the second base

calcV

public double calcV(int i,
                    int j)

Description copied from interface: IBasis

Calculates the potential V = <chi_i | 1/r | chi_j>.

Specified by:

calcV in interface IBasis

Parameters:

i - Index of the first base

j - Index of the second base

calcI

public double calcI(int i,
                    int j,
                    int k,
                    int l)

Description copied from interface: IBasis

Calculates a two eletron fout center integral I = <chi_i chi_j | 1/r12 | chi_k chi_l >.

Specified by:

calcI in interface IBasis

Parameters:

i - Index of the first base

j - Index of the second base

k - Index of the third base

l - Index of the fourth base