Re-export of all dispersion models
Wrapper for creating a new dispersion model (D4 or D4S) from molecular structure input using a given model string. Defaults to D4 if no model is specified.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(error_type), | intent(out), | allocatable | :: | error |
Error handling |
|
| class(dispersion_model), | intent(out), | allocatable | :: | d4 |
Dispersion model to be returned |
|
| type(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| character(len=*), | intent(in), | optional | :: | model |
Dispersion model to be used |
|
| real(kind=wp), | intent(in), | optional | :: | ga |
Charge scaling height |
|
| real(kind=wp), | intent(in), | optional | :: | gc |
Charge scaling steepness |
|
| real(kind=wp), | intent(in), | optional | :: | wf |
Weighting factor for coordination number interpolation |