diff --git a/CI/DeterminantSpace.ml b/CI/DeterminantSpace.ml index 7345e46..bbc2586 100644 --- a/CI/DeterminantSpace.ml +++ b/CI/DeterminantSpace.ml @@ -153,13 +153,12 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis = let n_det_beta = Array.length det_beta in let n_det_alfa = Array.length det_alfa in - (* let ndet = n_det_alfa * n_det_beta in Format.printf "Number of determinants : %d %d %d\n%!" n_det_alfa n_det_beta ndet; Spin (det_alfa, det_beta) - *) + (* let det = Array.make n_det_alfa (Array.init n_det_beta (fun i -> i)) in @@ -171,6 +170,7 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis = Arbitrary { det_alfa ; det_beta ; det ; index_start } + *) in { n_alfa ; n_beta ; mo_class ; mo_basis ; determinants } diff --git a/SCF/Guess.ml b/SCF/Guess.ml index aa8d1e4..7813554 100644 --- a/SCF/Guess.ml +++ b/SCF/Guess.ml @@ -21,29 +21,31 @@ let hcore_guess ao_basis = let huckel_guess ao_basis = let c = 0.5 *. 1.75 in - let ao_num = Ao.basis ao_basis |> Basis.size in let eN_ints = Ao.eN_ints ao_basis |> NucInt.matrix and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix - and overlap = Ao.overlap ao_basis |> Ov.matrix - and m_X = Ao.ortho ao_basis in - let diag = Array.init (ao_num+1) (fun i -> if i=0 then 0. else - eN_ints.{i,i} +. kin_ints.{i,i}) + let m_F = + Mat.add eN_ints kin_ints + in + let ao_num = Ao.basis ao_basis |> Basis.size + and overlap = Ao.overlap ao_basis |> Ov.matrix + in + let diag = Vec.init ao_num (fun i -> + m_F.{i,i} ) in function | 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs." - | nocc -> - let density = gemm ~alpha:2. ~transb:`T ~k:nocc m_X m_X in - let f = Fock.make_rhf ~density ao_basis in - let m_F = Fock.fock f in - for j=1 to ao_num do - for i=1 to ao_num do - if (i <> j) then - m_F.{i,j} <- c *. overlap.{i,j} *. (diag.(i) +. diag.(j)) (*TODO Pseudo *) - done; - done; - m_F + | nocc -> + Mat.init_cols ao_num ao_num (fun i j -> + if (i<>j) then + if (diag.{i} +. diag.{j}) < 5. then + c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *) + else + m_F.{i,j} (*TODO Pseudo *) + else + diag.{i} + ) let make ?(nocc=0) ~guess ao_basis =