Numerical differentiation of DFT-D4 model
Evaluate Hessian matrix using an analytical ATM contribution when available
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(dispersion_model), | intent(in) | :: | disp |
Dispersion model |
||
| class(damping_param), | intent(in) | :: | param |
Damping parameters |
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| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
||
| real(kind=wp), | intent(out) | :: | hessian(:,:,:,:) |
Dispersion Hessian |
||
| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the interaction loops, defaults to the complete work |
|
| type(error_type), | intent(out), | optional, | allocatable | :: | error |
Error on failure; the entire Hessian is set to NaN on failure. |