xnn.common.models.eeq.reciprocal_vectors

xnn.common.models.eeq.reciprocal_vectors(cell, alpha, eps=1e-10)

Reciprocal vectors G != 0 with exp(-G^2 / 4 alpha^2) >= eps and their weights.

Returns the integer triples grid (N_G, 3), gvec (N_G, 3) and g (N_G,) = 4 pi / V exp(-G^2 / 4 alpha^2) / G^2 (bohr units; cell rows are lattice vectors in bohr).

Parameters:

• cell (Tensor)

• alpha (float)

• eps (float)

Return type:

tuple[Tensor, Tensor]