quemb.shared.external.lo_helper

Functions

cano_orth(A[, thr, ovlp])	Canonically orthogonalize columns of A
dot_gen(A, B[, ovlp])	Return product A.T @ B or A.T @ ovlp @ B
get_aoind_by_atom(mol[, atomind_by_motif])	Return a list across all atoms (motifs).
get_cano_orth_mat(A[, thr, ovlp])	Perform canonical orthogonalization of A
get_symm_mat_pow(A, p[, check_symm, thresh])	A ** p where A is symmetric
get_symm_orth_mat(A[, thr, ovlp])	Perform symmetric orthogonalization of A
reorder_by_atom_(Clo, aoind_by_atom, S[, thr])	Reorder the ~LOCALIZED~ Clo orbitals by atom
symm_orth(A[, thr, ovlp])	Symmetrically orthogonalize columns of A