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79 lines
2.1 KiB
OCaml
79 lines
2.1 KiB
OCaml
(** Type for f12 correlation factors *)
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open Constants
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type t =
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{
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expo_s : float ;
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gaussian : GaussianOperator.t
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}
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let make_gaussian_corr_factor expo_s coef_g expo_sg =
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let expo_sg =
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Array.map (fun x -> x *. expo_s *. expo_s) expo_sg
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in
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let gaussian = GaussianOperator.make coef_g expo_sg in
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{ expo_s ; gaussian }
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(* -1/expo_s *. exp (-expo_s r) *)
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let gaussian_geminal expo_s =
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let coef_g =
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[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
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|> Array.map (fun x -> -. x /. expo_s)
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and expo_sg =
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[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
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in
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make_gaussian_corr_factor expo_s coef_g expo_sg
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(* exp (-expo_s r) *)
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let simple_gaussian_geminal expo_s =
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let coef_g =
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[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
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and expo_sg =
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[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
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in
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make_gaussian_corr_factor expo_s coef_g expo_sg
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(** r12 * exp ( -expo_s * r) *)
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let gaussian_geminal_times_r12 expo_s =
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let coef_g =
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[| 0.2454 ; 0.2938 ; 0.1815 ; 0.11281 ; 0.07502 ; 0.05280 |]
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and expo_sg =
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[| 0.1824 ; 0.7118; 2.252 ; 6.474 ; 19.66 ; 77.92 |]
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in make_gaussian_corr_factor expo_s coef_g expo_sg
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(* exp (-expo_s r) *)
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let simple_gaussian_geminal' expo_s =
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let coef_g =
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[|
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-3.4793465193721626604883567779324948787689208984375 ;
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-0.00571703486454788484955047422886309504974633455276489257812 ;
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4.14878218728681513738365538301877677440643310546875 ;
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0.202874298181392742623785352407139725983142852783203125 ;
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0.0819187742387294803858566183407674543559551239013671875 ;
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0.04225945671351955673644695821167260874062776565551757812 ;
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|]
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and expo_sg =
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[|
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0.63172472556807146570889699432882480323314666748046875;
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26.3759196683467962429858744144439697265625;
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0.63172102793029016876147352377302013337612152099609375;
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7.08429025944207335641067402320913970470428466796875;
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42.4442841447001910637482069432735443115234375;
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391.44036073596890901171718724071979522705078125 ;
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|]
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in make_gaussian_corr_factor expo_s coef_g expo_sg
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