Translation of accuracy targets into summation parameters.
Realspace cutoffs reproducing the two-body dispersion energy within a requested accuracy per atom.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| class(d3_model), | intent(in) | :: | disp |
Dispersion model |
||
| real(kind=wp), | intent(in) | :: | accuracy |
Requested accuracy of the two-body dispersion energy in Hartree per atom |
Realspace cutoffs