EPSR Manager (Module)
Modify and average the empirical potential.
Overview
The EPSR Manager module allows for the modification, by a fixed multiplier, and averaging over a set number of iterations, of empirial potentials that is calculated via the
EPSR module. It can also be used to combine the potentials from several
EPSR modules.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Target |
EPSR |
– | Required Specifies the EPSR modules on which to operate. |
Potential Scaling
| Keyword | Arguments | Default | Description |
|---|---|---|---|
PotScale |
Potential Set |
– | Required Specifies the Potential Pair and the modifier to use e.g. Si-O=2.0 would increase the Si-O potential by a factor of 2.0. |
Averaging
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Averaging |
int |
OFF |
Number of historical datasets to combine into final potentials |
AveragingScheme |
AveragingScheme |
Linear |
Weighting scheme to use when averaging data |