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55 lines
1.3 KiB
OCaml
55 lines
1.3 KiB
OCaml
open Linear_algebra
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type ao = Ao.Ao_dim.t
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type mo = Mo_dim.t
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type guess =
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| Hcore of (ao,ao) Matrix.t
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| GWH of (ao,ao) Matrix.t
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| Huckel of (ao,ao) Matrix.t
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| Matrix of (ao,mo) Matrix.t
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type t = guess
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module El = Particles.Electrons
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let hcore_guess ao_basis =
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let eN_ints = Ao.Basis.eN_ints ao_basis
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and kin_ints = Ao.Basis.kin_ints ao_basis
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in
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Matrix.add eN_ints kin_ints
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let gwh_guess ao_basis =
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let c = 0.5 *. 1.75 in
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let ao_num = Ao.Basis.size ao_basis
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and overlap = Ao.Basis.overlap ao_basis
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in
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let m_F = hcore_guess ao_basis in
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let diag = Vector.init ao_num (fun i -> m_F%:(i,i) ) in
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Matrix.init_cols ao_num ao_num (fun i j ->
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if (i<>j) then
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c *. (overlap%:(i,j)) /. ((overlap%:(i,i)) *. (overlap%:(j,j)) ) *. (diag%.(i) +. diag%.(j))
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else
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diag%.(i)
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)
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let huckel_guess ao_basis =
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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 m_F = gwh_guess ao_basis in
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(*TODO: F(l,l) = F_gwh(l,l) + \sum{mu,nu} P_{mu,nu} (mu nu| l l) *)
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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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| `GWH -> Hcore (gwh_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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