Action: SIZESHAPE_POSITION_LINEAR_PROJ
| Module | sizeshape |
|---|---|
| Description | Usage |
| Calculates a linear projection in the space of a given reference configurational distribution in size-and-shape space. |   |
| output value | type |
| the linear projection | scalar |
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 |
|---|---|---|
| GROUP | atoms | Group of atoms being used |
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 |
|---|---|---|---|
| GROUP | input | none | Group of atoms being used |
| PRECISION | compulsory | none | Precision Matrix (inverse of covariance) |
| REFERENCE | compulsory | none | Coordinates of the reference structure |
| COEFFS | compulsory | none | Vector of linear coefficients |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |
| NOPBC | optional | false | ignore the periodic boundary conditions when calculating distances |
| SERIAL | optional | false | Perform the calculation in serial, for debug purposes only |