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Modified integrals

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Anthony Scemama 2019-05-29 16:43:44 +02:00
parent e9a835d7b8
commit 5df7cecd9f
1 changed files with 2 additions and 2 deletions
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CI/F12CI.ml
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@ -31,7 +31,7 @@ let f12_integrals mo_basis =
if s' = Spin.other s then if s' = Spin.other s then
(* Minus sign because we swap spin variables (* Minus sign because we swap spin variables
instead of orbital variables *) instead of orbital variables *)
0.5 *. ijkl 0.375 *. ijkl +. 0.125 *. ijlk
else else
0.25 *. (ijkl -. ijlk) 0.25 *. (ijkl -. ijlk)
end end
@ -54,7 +54,7 @@ let f_ij mo_basis ki kj =
List.map (fun f -> f mo_basis) List.map (fun f -> f mo_basis)
[ f12_integrals ] [ f12_integrals ]
in in
CIMatrixElementF12.make integrals ki kj CIMatrixElement.make integrals ki kj
|> List.hd |> List.hd
let hf_ij mo_basis ki kj = let hf_ij mo_basis ki kj =