| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(dispersion_model), | intent(in) | :: | self |
Instance of the dispersion model |
||
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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| real(kind=wp), | intent(in) | :: | cn(:) |
Coordination number of every atom: [nat] |
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| real(kind=wp), | intent(in) | :: | q(:) |
Partial charge of every atom: [nat] |
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| real(kind=wp), | intent(out) | :: | gwvec(:,:,:) |
weighting for the atomic reference systems: [nref, nat, ncoup] |
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| real(kind=wp), | intent(out), | optional | :: | gwdcn(:,:,:) |
derivative of the weighting function w.r.t. the coordination number: [nref, nat, ncoup] |
|
| real(kind=wp), | intent(out), | optional | :: | gwdq(:,:,:) |
derivative of the weighting function w.r.t. the charge scaling: [nref, nat, ncoup] |
Calculate the weights of the reference system and the derivatives w.r.t. coordination number for later use.