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63 lines
1.9 KiB
OCaml
63 lines
1.9 KiB
OCaml
open Linear_algebra
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type t = float
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let make ~frozen_core hf =
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let mo_basis =
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Mo.Basis.of_hartree_fock hf
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in
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let epsilon =
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Mo.Basis.mo_energies mo_basis
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in
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let mo_class =
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Mo.Class.cas_sd mo_basis ~frozen_core 0 0
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|> Mo.Class.to_list
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in
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let eri =
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Mo.Basis.ee_ints mo_basis
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in
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let inactives =
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List.filter (fun i ->
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match i with Mo.Class.Inactive _ -> true | _ -> false) mo_class
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and virtuals =
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List.filter (fun i ->
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match i with Mo.Class.Virtual _ -> true | _ -> false) mo_class
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in
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let rmp2 () =
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List.fold_left (fun accu b ->
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match b with Mo.Class.Virtual b ->
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let eps = -. (epsilon%.(b)) in
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accu +.
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List.fold_left (fun accu a ->
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match a with Mo.Class.Virtual a ->
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let eps = eps -. (epsilon%.(a)) in
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accu +.
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List.fold_left (fun accu j ->
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match j with Mo.Class.Inactive j ->
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let eps = eps +. epsilon%.(j) in
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accu +.
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List.fold_left (fun accu i ->
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match i with Mo.Class.Inactive i ->
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let eps = eps +. epsilon%.(i) in
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let ijab = Four_idx_storage.get_phys eri i j a b
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and abji = Four_idx_storage.get_phys eri a b j i in
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let abij = ijab in
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accu +. ijab *. ( abij +. abij -. abji) /. eps
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| _ -> accu
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) 0. inactives
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| _ -> accu
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) 0. inactives
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| _ -> accu
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) 0. virtuals
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| _ -> accu
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) 0. virtuals
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in
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match Mo.Hartree_fock.kind hf with
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| Mo.Hartree_fock.RHF -> rmp2 ()
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| _ -> failwith "Not implemented"
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