sponge.function.coulomb_interaction

sponge.function.coulomb_interaction(q_i: Tensor, q_j: Tensor, r_ij: Tensor, mask: Tensor = None, coulomb_const: float = 1)[source]

Calculate Coulomb interaction.

Math:

E_{c o u l o m b} (r_{i j}) = k \frac{q_{i} q_{j}}{r_{i j}}

Parameters

q_i (Tensor) – Tensor of shape (…). Data type is float. Charge of the $i$ -th atom $q_{i}$ .
q_j (Tensor) – Tensor of shape (…). Data type is float. Charge of the $j$ -th atom $q_{j}$ .
r_ij (Tensor) – Tensor of shape (…). Data type is float. Distance $r_{i j}$ between atoms $i$ and $i$ .
mask (Tensor) – Tensor of shape (…). Data type is bool. Mask for distance $r_{i j}$ . Default: None.
coulomb_const (float) – Coulomb constant $k$ . Default: 1

Returns

E_coulomb (Tensor), Tensor of shape (…). Data type is float.