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Improved Huckel guess
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@ -153,13 +153,12 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis =
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let n_det_beta = Array.length det_beta in
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let n_det_beta = Array.length det_beta in
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let n_det_alfa = Array.length det_alfa in
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let n_det_alfa = Array.length det_alfa in
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(*
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let ndet = n_det_alfa * n_det_beta in
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let ndet = n_det_alfa * n_det_beta in
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Format.printf "Number of determinants : %d %d %d\n%!"
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Format.printf "Number of determinants : %d %d %d\n%!"
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n_det_alfa n_det_beta ndet;
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n_det_alfa n_det_beta ndet;
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Spin (det_alfa, det_beta)
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Spin (det_alfa, det_beta)
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*)
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(*
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let det = Array.make n_det_alfa
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let det = Array.make n_det_alfa
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(Array.init n_det_beta (fun i -> i))
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(Array.init n_det_beta (fun i -> i))
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in
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in
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@ -171,6 +170,7 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis =
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Arbitrary {
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Arbitrary {
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det_alfa ; det_beta ; det ; index_start
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det_alfa ; det_beta ; det ; index_start
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}
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}
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*)
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in
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in
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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34
SCF/Guess.ml
34
SCF/Guess.ml
@ -21,29 +21,31 @@ let hcore_guess ao_basis =
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let huckel_guess ao_basis =
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let huckel_guess ao_basis =
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let c = 0.5 *. 1.75 in
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let c = 0.5 *. 1.75 in
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let ao_num = Ao.basis ao_basis |> Basis.size in
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let eN_ints = Ao.eN_ints ao_basis |> NucInt.matrix
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let eN_ints = Ao.eN_ints ao_basis |> NucInt.matrix
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and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
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and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
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and overlap = Ao.overlap ao_basis |> Ov.matrix
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and m_X = Ao.ortho ao_basis
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in
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in
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let diag = Array.init (ao_num+1) (fun i -> if i=0 then 0. else
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let m_F =
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eN_ints.{i,i} +. kin_ints.{i,i})
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Mat.add eN_ints kin_ints
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in
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let ao_num = Ao.basis ao_basis |> Basis.size
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and overlap = Ao.overlap ao_basis |> Ov.matrix
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in
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let diag = Vec.init ao_num (fun i ->
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m_F.{i,i} )
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in
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in
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function
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function
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| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
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| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
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| nocc ->
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| nocc ->
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let density = gemm ~alpha:2. ~transb:`T ~k:nocc m_X m_X in
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Mat.init_cols ao_num ao_num (fun i j ->
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let f = Fock.make_rhf ~density ao_basis in
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if (i<>j) then
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let m_F = Fock.fock f in
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if (diag.{i} +. diag.{j}) < 5. then
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for j=1 to ao_num do
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c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
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for i=1 to ao_num do
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else
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if (i <> j) then
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m_F.{i,j} (*TODO Pseudo *)
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m_F.{i,j} <- c *. overlap.{i,j} *. (diag.(i) +. diag.(j)) (*TODO Pseudo *)
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else
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done;
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diag.{i}
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done;
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)
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m_F
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let make ?(nocc=0) ~guess ao_basis =
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let make ?(nocc=0) ~guess ao_basis =
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