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

Methods
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