\[ \frac{1}{4 \pi \varepsilon} \left[ \frac{(\vec{\mu}_i\cdot\vec{\mu_j})}{r_{ij}^3} - 3 \frac{(\vec{\mu}_i\cdot\vec{r}_{ij}) (\vec{\mu}_j\cdot\vec{r}_{ij})}{r_{ij}^5} \right] \]
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=DP), | intent(in), | dimension(:) | :: | vector_ij | ||
| real(kind=DP), | intent(in), | dimension(:) | :: | orientation_i | ||
| real(kind=DP), | intent(in), | dimension(:) | :: | orientation_j |
\[ B_\alpha(r) = \frac{\mathrm{erfc}(\alpha r)}{r^3} + \frac{2\alpha}{\sqrt{\pi}}\frac{e^{-\alpha^2 r^2}}{r^2} \]
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=DP), | intent(in) | :: | alpha | |||
| real(kind=DP), | intent(in) | :: | r |
\[ C_\alpha(r) = 3\frac{\mathrm{erfc}(\alpha r)}{r^5} + \frac{2\alpha}{\sqrt{\pi}}\left(2\alpha^2 + \frac{3}{r^2}\right) \frac{e^{-\alpha^2 r^2}}{r^2} \]
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=DP), | intent(in) | :: | alpha | |||
| real(kind=DP), | intent(in) | :: | r |
Symmetry: half wave vectors in do loop: reci_number_1
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in), | dimension(:) | :: | reci_numbers | ||
| integer, | intent(in) | :: | n_3 | |||
| integer, | intent(in) | :: | n_2 |
Symmetry: half wave vectors in do loop: reci_number_2
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| integer, | intent(in), | dimension(:) | :: | reci_numbers | ||
| integer, | intent(in) | :: | n_3 |
Set fourier coefficients \( e^{i k_\mathsf{i} x_\mathsf{i}} \) tabulation
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| complex(kind=DP), | intent(out), | dimension(-reci_number_i:reci_number_i) | :: | fourier_position_i | ||
| integer, | intent(in) | :: | reci_number_i | |||
| real(kind=DP), | intent(in) | :: | wave_1_x_position_i |
Set \( e^{k_{1:2} z} \) tabulation
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=DP), | intent(out), | dimension(0:, 0:) | :: | exp_kz_tab | ||
| real(kind=DP), | intent(in) | :: | surface_size(:) | |||
| real(kind=DP), | intent(in) | :: | position_3 |