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F12 correct

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Anthony Scemama 2019-05-09 10:49:53 +02:00
parent d1efe67e5a
commit 5289d36b76
1 changed files with 3 additions and 4 deletions
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CI/F12CI.ml
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@ -28,10 +28,9 @@ let f12_integrals mo_basis =
and ijlk = F12.get_phys two_e_ints i j l k and ijlk = F12.get_phys two_e_ints i j l k
in in
if s' = Spin.other s then if s' = Spin.other s then
0.375 *. ijkl +. 0.125 *. ijlk (* Minus sign because we swap spin variables
(* instead of orbital variables *)
0.25 *. ijkl 0.375 *. ijkl -. 0.125 *. ijlk
*)
else else
0.25 *. (ijkl -. ijlk) 0.25 *. (ijkl -. ijlk)
end end