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Working n f12

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Anthony Scemama 2019-08-05 13:24:41 +02:00
parent 5df7cecd9f
commit 8f9a28f340
1 changed files with 7 additions and 0 deletions
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CI/F12CI.ml
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@ -58,7 +58,14 @@ let f_ij mo_basis ki kj =
|> List.hd |> List.hd
let hf_ij mo_basis ki kj = let hf_ij mo_basis ki kj =
(*
[ h_ij mo_basis ki kj ; f_ij mo_basis ki kj ] [ h_ij mo_basis ki kj ; f_ij mo_basis ki kj ]
*)
let integrals =
List.map (fun f -> f mo_basis)
[ CI.h_integrals ; f12_integrals ]
in
CIMatrixElement.make integrals ki kj
let is_a_double det_space = let is_a_double det_space =