Evaluation of the dispersion energy expression
| 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) | :: | width |
Width of smooth cutoff |
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| real(kind=wp), | intent(in) | :: | rvdw(:,:) |
Van-der-Waals radii for damping function |
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| real(kind=wp), | intent(in) | :: | r4r2(:) |
Expectation values for C8 extrapolation |
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| 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(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 | :: | gradient(:,:) |
Dispersion gradient |
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| real(kind=wp), | intent(inout), | optional | :: | sigma(:,:) |
Dispersion virial |
| generic, public :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat | |
| procedure, public :: get_dispersion2_compat | |
| procedure(dispersion_interface), public, deferred :: get_dispersion2_impl | |
| generic, public :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat | |
| procedure, public :: get_dispersion3_compat | |
| procedure(dispersion_interface), public, deferred :: get_dispersion3_impl | |
| generic, public :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat | |
| procedure, public :: get_pairwise_dispersion2_compat | |
| procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion2_impl | |
| generic, public :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat | |
| procedure, public :: get_pairwise_dispersion3_compat | |
| procedure(pairwise_dispersion_interface), public, deferred :: get_pairwise_dispersion3_impl |