| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| class(damping_param), | intent(in) | :: | self |
Damping parameters |
||
| class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
||
| real(kind=wp), | intent(in) | :: | trans(:,:) |
Lattice points |
||
| real(kind=wp), | intent(in) | :: | cutoff |
Real space cutoff |
||
| 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. |
||
| real(kind=wp), | intent(inout) | :: | energy(:,:) |
Pairwise representation of the dispersion energy |
Evaluation of the pairwise representation of the dispersion energy