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QCaml/SCF/Guess.ml

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open Lacaml.D
open Util
type guess =
| Hcore of Mat.t
| Huckel of Mat.t
| 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
and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
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in
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
and kin_ints = Ao.kin_ints ao_basis |> KinInt.matrix
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in
let m_F =
Mat.add eN_ints kin_ints
in
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 ->
m_F.{i,i} )
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in
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function
| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
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| nocc ->
Mat.init_cols ao_num ao_num (fun i j ->
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 *)
else
m_F.{i,j} (*TODO Pseudo *)
else
diag.{i}
)
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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)
| `Huckel -> Huckel (huckel_guess ao_basis nocc)
| `Matrix m -> Matrix m
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let test_case ao_basis =
let test_hcore () =
match make ~guess:`Hcore ao_basis with
| Hcore matrix ->
let a = Lacaml.D.Mat.to_array matrix in
let reference =
Lacaml.D.Mat.add
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(AOBasis.eN_ints ao_basis |> NucInt.matrix)
(AOBasis.kin_ints ao_basis |> KinInt.matrix)
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|> Lacaml.D.Mat.to_array
in
Array.iteri (fun i x ->
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let message =
Printf.sprintf "Guess line %d" (i)
in
Alcotest.(check (array (float 1.e-15))) message a.(i) x) reference
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| _ -> assert false
in
[
"HCore", `Quick, test_hcore;
]