Action: ARGS2VATOM
| Module | vatom |
|---|---|
| Description | Usage |
| Create a virtual atom from the input scalars |   |
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 |
|---|---|---|
| x | scalar | the x coordinate of the virtual atom |
| y | scalar | the y coordinate of the virtual atom |
| z | scalar | the z coordinate of the virtual atom |
| mass | scalar | the mass of the virtual atom |
| charge | scalar | the charge of the virtual atom |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| XPOS | scalar | the value to use for the x position of the atom |
| YPOS | scalar | the value to use for the y position of the atom |
| ZPOS | scalar | the value to use for the z position of the atom |
| MASS | scalar | the value to use for the mass of the atom |
| CHARGE | scalar | the value to use for the charge of the atom |
| XBKP | scalar | x position to use in case PBC not set when using PHASES |
| YBKP | scalar | y position to use in case PBC not set when using PHASES |
| ZBKP | scalar | z position to use in case PBC not set when using PHASES |
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 |
|---|---|---|---|
| XPOS | input | none | the value to use for the x position of the atom |
| YPOS | input | none | the value to use for the y position of the atom |
| ZPOS | input | none | the value to use for the z position of the atom |
| MASS | input | none | the value to use for the mass of the atom |
| CHARGE | input | none | the value to use for the charge of the atom |
| XBKP | input | none | x position to use in case PBC not set when using PHASES |
| YBKP | input | none | y position to use in case PBC not set when using PHASES |
| ZBKP | input | none | z position to use in case PBC not set when using PHASES |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| FRACTIONAL | optional | false | the input arguments are calculated in fractional coordinates so you need to multiply by the cell |