quemb.molbe.solver.solve_error

quemb.molbe.solver.solve_error(Fobjs, Nocc, only_chem=False)

Compute the error for self-consistent fragment density matrix matching.

This function calculates the error in the one-particle density matrix for a given fragment, matching the density matrix elements of the edges and centers. It returns the norm of the error vector and the error vector itself.

Parameters:

• Fobjs (list of fragpart) – List of fragment objects.

• Nocc (int) – Number of occupied orbitals.

Returns:

• float – Norm of the error vector.

• numpy.ndarray – Error vector.