mirror of https://gitlab.com/scemama/QCaml.git
61 lines
1.8 KiB
OCaml
61 lines
1.8 KiB
OCaml
type t = float
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let make ~frozen_core hf =
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let mo_basis =
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MOBasis.of_hartree_fock hf
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in
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let epsilon =
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MOBasis.mo_energies mo_basis
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in
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let mo_class =
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MOClass.cas_sd mo_basis ~frozen_core 0 0
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|> MOClass.to_list
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in
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let eri =
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MOBasis.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 MOClass.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 MOClass.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 MOClass.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 MOClass.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 MOClass.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 MOClass.Inactive i ->
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let eps = eps +. epsilon.{i} in
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let ijab = ERI.get_phys eri i j a b
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and abji = ERI.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 HartreeFock.kind hf with
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| HartreeFock.RHF -> rmp2 ()
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| _ -> failwith "Not implemented"
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