diff --git a/mo/lib/guess.ml b/mo/lib/guess.ml index 15733d3..83c4970 100644 --- a/mo/lib/guess.ml +++ b/mo/lib/guess.ml @@ -24,9 +24,7 @@ let huckel_guess ao_basis = let eN_ints = Ao.Basis.eN_ints ao_basis and kin_ints = Ao.Basis.kin_ints ao_basis in - let m_F = - Matrix.add eN_ints kin_ints - in + let m_F = Matrix.add eN_ints kin_ints in let ao_num = Ao.Basis.size ao_basis and overlap = Ao.Basis.overlap ao_basis in @@ -35,14 +33,11 @@ let huckel_guess ao_basis = function | 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs." | _nocc -> - Matrix.init_cols ao_num ao_num (fun i j -> + Matrix.init_cols ao_num ao_num (fun i j -> if (i<>j) then - if (diag%.(i) +. diag%.(j)) < 0. then - c *. (overlap%:(i,j)) *. (diag%.(i) +. diag%.(j)) +. m_F%:(i,j) (*TODO Pseudo *) - else - m_F%:(i,j) (*TODO Pseudo *) + c *. (overlap%:(i,j)) *. (diag%.(i) +. diag%.(j)) else - diag%.(i) + diag%.(i) )