org.openscience.cdk.math.qm

Interface IBasis

All Known Implementing Classes:

FourierGridBasis, GaussiansBasis, SimpleBasisSet

public interface IBasis

A basis set must implement this class.

Author:

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

Source code:

master

Belongs to CDK module:

qm

Created on:

2001-07-02

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 x) Calculates the function values.

Method Detail

getSize

int getSize()

Gets the number of base vectors

getMinX

double getMinX()

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

getMaxX

double getMaxX()

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

getMinY

double getMinY()

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

getMaxY

double getMaxY()

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

getMinZ

double getMinZ()

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

getMaxZ

double getMaxZ()

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

getValue

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

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

Parameters:

index - The number of the base

getValues

Vector getValues(int index,
                 Matrix x)

Calculates the function values.

Parameters:

index - The number of the base

calcS

double calcS(int i,
             int j)

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

Parameters:

i - Index of the first base

j - Index of the second base

calcJ

double calcJ(int i,
             int j)

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

Parameters:

i - Index of the first base

j - Index of the second base

calcV

double calcV(int i,
             int j)

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

Parameters:

i - Index of the first base

j - Index of the second base

calcI

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 >.

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