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84 lines
1.9 KiB
OCaml
84 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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| Matrix 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 = 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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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 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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in
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let m_F =
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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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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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Mat.init_cols ao_num ao_num (fun i j ->
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if (i<>j) then
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if (diag.{i} +. diag.{j}) < 0. then
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c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
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else
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m_F.{i,j} (*TODO Pseudo *)
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else
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diag.{i}
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)
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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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| `Matrix m -> Matrix m
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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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(AOBasis.eN_ints ao_basis |> NucInt.matrix)
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(AOBasis.kin_ints ao_basis |> KinInt.matrix)
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|> Conventions.rephase
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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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let message =
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Printf.sprintf "Guess line %d" (i)
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in
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Alcotest.(check (array (float 1.e-15))) message 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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