mirror of https://gitlab.com/scemama/QCaml.git
78 lines
1.9 KiB
OCaml
78 lines
1.9 KiB
OCaml
open Lacaml.D
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open Util
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type guess =
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| Hcore of Mat.t
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| Huckel of Mat.t
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type t = guess
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module Ao = AOBasis
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module El = Electrons
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module Ov = Overlap
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let hcore_guess ao_basis =
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let eN_ints = Lazy.force ao_basis.Ao.eN_ints |> NucInt.matrix
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and kin_ints = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
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in
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Mat.add eN_ints kin_ints
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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 ao_num = Basis.size ao_basis.Ao.basis in
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let eN_ints = Lazy.force ao_basis.Ao.eN_ints |> NucInt.matrix
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and kin_ints = Lazy.force ao_basis.Ao.kin_ints |> KinInt.matrix
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and overlap = Lazy.force ao_basis.Ao.overlap |> Ov.matrix
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and m_X = Lazy.force ao_basis.Ao.ortho
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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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eN_ints.{i,i} +. kin_ints.{i,i})
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in
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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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| nocc ->
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let density = gemm ~alpha:2. ~transb:`T ~k:nocc m_X m_X in
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let fock = Fock.make ~density ao_basis in
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let m_F = fock.Fock.fock in
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for j=1 to ao_num do
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for i=1 to ao_num do
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if (i <> j) then
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m_F.{i,j} <- c *. overlap.{i,j} *. (diag.(i) +. diag.(j)) (*TODO Pseudo *)
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done;
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done;
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m_F
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let make ?(nocc=0) ~guess ao_basis =
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match guess with
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| `Hcore -> Hcore (hcore_guess ao_basis)
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| `Huckel -> Huckel (huckel_guess ao_basis nocc)
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let test_case ao_basis =
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let test_hcore () =
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match make ~guess:`Hcore ao_basis with
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| Hcore matrix ->
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let a = Lacaml.D.Mat.to_array matrix in
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let reference =
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Lacaml.D.Mat.add
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(Lazy.force ao_basis.AOBasis.eN_ints |> NucInt.matrix)
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(Lazy.force ao_basis.AOBasis.kin_ints |> KinInt.matrix)
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|> Lacaml.D.Mat.to_array
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in
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Array.iteri (fun i x ->
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Alcotest.(check (array (float 1.e-15))) "same guess" a.(i) x) reference
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| _ -> assert false
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in
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[
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"HCore", `Quick, test_hcore;
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]
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