Numerical differentiation of DFT-D4 model
Evaluate hessian matrix by numerical differentiation
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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| class(dispersion_model), | intent(in) | :: | disp |
Dispersion model |
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| class(damping_param), | intent(in) | :: | param |
Damping parameters |
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| type(realspace_cutoff), | intent(in) | :: | cutoff |
Realspace cutoffs |
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| real(kind=wp), | intent(out) | :: | hessian(:,:,:,:) |
Dispersion hessian |
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| type(work_partition), | intent(in), | optional | :: | partition |
Work partition of the interaction loops, defaults to the complete work |