Base D3 dispersion model to evaluate C6 coefficients
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| real(kind=wp), | public, | allocatable | :: | c6(:,:,:,:) |
Reference C6 coefficients |
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| real(kind=wp), | public, | allocatable | :: | cn(:,:) |
Reference coordination numbers |
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| real(kind=wp), | public, | allocatable | :: | r4r2(:) |
Expectation values for C8 extrapolation |
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| real(kind=wp), | public, | allocatable | :: | rcov(:) |
Covalent radii for coordination number |
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| integer, | public, | allocatable | :: | ref(:) |
Number of reference systems |
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| real(kind=wp), | public, | allocatable | :: | rvdw(:,:) |
Van-der-Waals radii for damping function |
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| real(kind=wp), | public, | allocatable | :: | wf |
Weighting factor for CN interpolation |
| procedure, public :: get_atomic_c6 | ../../ Evaluate C6 coefficient |
| procedure, public :: weight_references | ../../ Generate weights for all reference systems |
Create new dispersion model from molecular structure input
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(d3_model), | intent(out) | :: | self |
Instance of the dispersion model |
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| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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| real(kind=wp), | intent(in), | optional | :: | wf |
Weighting factor for coordination number interpolation |