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QCaml
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Added three-e contrbutions

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Anthony Scemama 2019-11-05 01:30:55 +01:00
parent 61ba79ee59
commit 3b372f89e7
2 changed files with 42 additions and 1 deletions
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42
CI/CIMatrixElement.ml
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@ -158,6 +158,48 @@ let non_zero integrals degree_a degree_b ki kj =
| 0, 0 -> (* diagonal element *)
fun one_e two_e _ -> diag_element one_e two_e
| 3, 0 -> (* alpha triple *)
begin
let h1, p1, h2, p2, h3, p3, phase = Ex.triple_of_spindet kia kja in
match phase with
| Phase.Pos -> fun _ _ three_e -> three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Alfa Spin.Alfa
| Phase.Neg -> fun _ _ three_e -> -. three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Alfa Spin.Alfa
end
| 0, 3 -> (* beta triple *)
begin
let h1, p1, h2, p2, h3, p3, phase = Ex.triple_of_spindet kib kja in
match phase with
| Phase.Pos -> fun _ _ three_e -> three_e h1 h2 h3 p1 p2 p3 Spin.Beta Spin.Beta Spin.Beta
| Phase.Neg -> fun _ _ three_e -> -. three_e h1 h2 h3 p1 p2 p3 Spin.Beta Spin.Beta Spin.Beta
end
| 2, 1 -> (* alpha2 beta triple *)
begin
let h1, p1, h2, p2, phase = Ex.double_of_spindet kia kja in
let h3, p3, phase' = Ex.single_of_spindet kib kjb in
match phase, phase' with
| Phase.Pos, Phase.Pos
| Phase.Neg, Phase.Neg ->
fun _ _ three_e -> three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Alfa Spin.Beta
| Phase.Neg, Phase.Pos
| Phase.Pos, Phase.Neg ->
fun _ _ three_e -> -. three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Alfa Spin.Beta
end
| 1, 2 -> (* alpha beta2 triple *)
begin
let h1, p1, phase = Ex.single_of_spindet kia kja in
let h2, p2, h3, p3, phase' = Ex.double_of_spindet kib kjb in
match phase, phase' with
| Phase.Pos, Phase.Pos
| Phase.Neg, Phase.Neg ->
fun _ _ three_e -> three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Beta Spin.Beta
| Phase.Neg, Phase.Pos
| Phase.Pos, Phase.Neg ->
fun _ _ three_e -> -. three_e h1 h2 h3 p1 p2 p3 Spin.Alfa Spin.Beta Spin.Beta
end
| _ -> fun _ _ _ -> 0.
) in

1
CI/F12CI.ml
View File

@ -134,7 +134,6 @@ let hf_ij_non_zero hf12_integrals deg_a deg_b ki kj =
+. List.fold_left (fun accu a -> accu +. two_e_h k i n a s'' s *. two_e_f a j l m s s' ) 0. (mo_of_s s )
-. List.fold_left (fun accu a -> accu +. two_e_h i k l a s s'' *. two_e_f a j n m s'' s' ) 0. (mo_of_s s'')
in
(one_e, two_e, Some three_e)
]
in