Numerical differentation of DFT-D4 model
Evaluate hessian matrix by numerical differention
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d4_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
||
| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | hessian(:,:,:,:) |
Dispersion hessian |