| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(dispersion_model), | intent(in) | :: | 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) | :: | gwvec(:,:,:) |
Weighting function for the atomic reference systems |
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| real(kind=wp), | intent(in), | optional | :: | gwdcn(:,:,:) |
Derivative of the weighting function w.r.t. the coordination number |
|
| real(kind=wp), | intent(in), | optional | :: | gwdq(:,:,:) |
Derivative of the weighting function w.r.t. the partial charge |
|
| real(kind=wp), | intent(out) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
||
| real(kind=wp), | intent(out), | optional | :: | dc6dcn(:,:) |
Derivative of the C6 w.r.t. the coordination number |
|
| real(kind=wp), | intent(out), | optional | :: | dc6dq(:,:) |
Derivative of the C6 w.r.t. the partial charge |
Calculate atomic dispersion coefficients and their derivatives w.r.t. the coordination numbers and atomic partial charges.