Evaluation of the dispersion energy expression
Type | Intent | Optional | Attributes | Name | ||
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class(optimizedpower_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) | :: | rvdw(:,:) |
Van-der-Waals radii for damping function |
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real(kind=wp), | intent(in) | :: | r4r2(:) |
Expectation values for r4 over r2 operator |
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real(kind=wp), | intent(in) | :: | c6(:,:) |
C6 coefficients for all atom pairs. |
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real(kind=wp), | intent(inout) | :: | energy(:,:) |
Dispersion energy |
subroutine get_pairwise_dispersion3(self, mol, trans, cutoff, rvdw, r4r2, c6, energy) !> Damping parameters class(optimizedpower_damping_param), intent(in) :: self !> Molecular structure data class(structure_type), intent(in) :: mol !> Lattice points real(wp), intent(in) :: trans(:, :) !> Real space cutoff real(wp), intent(in) :: cutoff !> Van-der-Waals radii for damping function real(wp), intent(in) :: rvdw(:, :) !> Expectation values for r4 over r2 operator real(wp), intent(in) :: r4r2(:) !> C6 coefficients for all atom pairs. real(wp), intent(in) :: c6(:, :) !> Dispersion energy real(wp), intent(inout) :: energy(:, :) call get_atm_pairwise_dispersion(mol, trans, cutoff, self%s9, rs9, self%alp+2, & & rvdw, c6, energy) end subroutine get_pairwise_dispersion3