Action: QUATERNION
| Module | crystdistrib |
|---|---|
| Description | Usage |
| Calculate quaternions for molecules. |   |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| w | scalar/vector | the real component of quaternion |
| i | scalar/vector | the i component of the quaternion |
| j | scalar/vector | the j component of the quaternion |
| k | scalar/vector | the k component of the quaternion |
Input
The atoms that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ATOMS | atoms | the three atom that we are using to calculate the quaternion |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ATOMS | input | none | the three atom that we are using to calculate the quaternion |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |