## edu.davidson.chm.waveFunction Class Gaussian

```java.lang.Object
edu.davidson.chm.waveFunction.WaveFunction
edu.davidson.chm.waveFunction.Gaussian
```

`public class Gaussianextends WaveFunction`

Defines a Gaussian Basis Function

Copyright (c) 2001,2009 David N. Blauch

Version:
2.0
Author:
David N. Blauch

Constructor Summary
`Gaussian()`

```Gaussian(int nbr, java.lang.String geometry)```
Creates a basis function that contains nbr gaussian functions
```Gaussian(int nbr, java.lang.String geometry, double alpha, double scale, double coef)```
Creates a basis function that contains nbr gaussian functions and defines the first gaussian function.

Method Summary
`protected  void` `createArrays()`

` double` `getMaxR(double frac)`
Returns the maximum displacement from the nucleus at which the wave function has a value characterized by _fraction.
` double[]` ```getValue(double r, double theta, double phi)```
Returns the value of the basis function at r, theta, phi.
` double[]` ```getValueXYZ(double x, double y, double z)```
Returns the value of the basis function at r, theta, phi.
` void` ```setFunction(int id, double alpha, double scale, double coef)```
Adds a gaussian function to the basis function.
`protected  void` `setGeometry(java.lang.String geometry)`

` void` ```setOrigin(double r, double theta, double phi)```
Sets the position of the origin for the basis function.
` void` ```setOriginXYZ(double x, double y, double z)```
Sets the position of the origin for the basis function.

Methods inherited from class edu.davidson.chm.waveFunction.WaveFunction
`getID, setID`

Methods inherited from class java.lang.Object
`clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait`

Constructor Detail

### Gaussian

`public Gaussian()`

### Gaussian

```public Gaussian(int nbr,
java.lang.String geometry)```
Creates a basis function that contains nbr gaussian functions

### Gaussian

```public Gaussian(int nbr,
java.lang.String geometry,
double alpha,
double scale,
double coef)```
Creates a basis function that contains nbr gaussian functions and defines the first gaussian function.

Method Detail

### getMaxR

`public double getMaxR(double frac)`
Description copied from class: `WaveFunction`
Returns the maximum displacement from the nucleus at which the wave function has a value characterized by _fraction. This method is used in ElectronDensity.class to determine the appropriate limits for the plot. The parameter _fraction might, for example, refer to a certain fraction of the maximum value of the wave function.

Specified by:
`getMaxR` in class `WaveFunction`

### getValue

```public double[] getValue(double r,
double theta,
double phi)```
Returns the value of the basis function at r, theta, phi. This value is always real.

Specified by:
`getValue` in class `WaveFunction`

### getValueXYZ

```public double[] getValueXYZ(double x,
double y,
double z)```
Returns the value of the basis function at r, theta, phi. This value is always real.

Specified by:
`getValueXYZ` in class `WaveFunction`
`WaveFunction.getValue(double, double, double)`

### setFunction

```public void setFunction(int id,
double alpha,
double scale,
double coef)```
Adds a gaussian function to the basis function. id ranges from 0 to n-1, where n is the number of gaussian functions in the basis. All basis functions must have the same geometry.

### setOrigin

```public void setOrigin(double r,
double theta,
double phi)```
Sets the position of the origin for the basis function. The getValue is called with the spherical coordinates in the system. The basis function is evaluated with the coordinates for the atom.

### setOriginXYZ

```public void setOriginXYZ(double x,
double y,
double z)```
Sets the position of the origin for the basis function. The getValue is called with the spherical coordinates in the system. The basis function is evaluated with the coordinates for the atom.

### createArrays

`protected void createArrays()`

### setGeometry

`protected void setGeometry(java.lang.String geometry)`