| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(damping_param), | intent(in) | :: | self |
Damping parameters |
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| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
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| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
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| real(kind=wp), | intent(in) | :: | r4r2(:) |
Expectation values for r4 over r2 operator |
||
| real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
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| real(kind=wp), | intent(in), | optional | :: | dc6dcn(:,:) |
Derivative of the C6 w.r.t. the coordination number |
|
| real(kind=wp), | intent(in), | optional | :: | dc6dq(:,:) |
Derivative of the C6 w.r.t. the partial charges |
|
| real(kind=wp), | intent(inout) | :: | energy(:) |
Dispersion energy |
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| real(kind=wp), | intent(inout), | optional | :: | dEdcn(:) |
Derivative of the energy w.r.t. the coordination number |
|
| real(kind=wp), | intent(inout), | optional | :: | dEdq(:) |
Derivative of the energy w.r.t. the partial charges |
|
| real(kind=wp), | intent(inout), | optional | :: | gradient(:,:) |
Dispersion gradient |
|
| real(kind=wp), | intent(inout), | optional | :: | sigma(:,:) |
Dispersion virial |
Evaluation of the dispersion energy expression