xnn.common.models.eeq.eeq_charges_large#
- xnn.common.models.eeq.eeq_charges_large(system, pos, edge_vec, rad, diag, x, total_charge, cell=None)[source]#
Constrained EEQ charges with implicit differentiation,
(N,).- Parameters:
system (EEQSystem) – The constant operator built from the detached geometry.
pos (Tensor) – Live positions
(N, 3)and (periodic) edge vectors(E, 3)in bohr, through which gradients flow.edge_vec (Tensor) – Live positions
(N, 3)and (periodic) edge vectors(E, 3)in bohr, through which gradients flow.rad (Tensor) – Live charge widths and diagonal
(N,)(element tables; constant).diag (Tensor) – Live charge widths and diagonal
(N,)(element tables; constant).x (Tensor) – Right-hand side
-chi + k_CN sqrt(CN)(N,)(depends on positions).total_charge (Tensor) – Scalar net charge.
cell (Tensor or None) – Live lattice vectors
(3, 3)in bohr (periodic case).
- Return type: