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110 lines
2.6 KiB
OCaml
110 lines
2.6 KiB
OCaml
type determinant_storage =
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| Arbitrary of Determinant.t array
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| Spin of (Spindeterminant.t array * Spindeterminant.t array)
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type t =
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{
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n_alfa : int ;
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n_beta : int ;
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mo_class : MOClass.t ;
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mo_basis : MOBasis.t ;
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determinants : determinant_storage;
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}
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module Ss = Spindeterminant_space
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let n_alfa t = t.n_alfa
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let n_beta t = t.n_beta
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let mo_class t = t.mo_class
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let mo_basis t = t.mo_basis
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let size t =
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match t.determinants with
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| Arbitrary a -> Array.length a
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| Spin (a,b) -> (Array.length a) * (Array.length b)
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let determinant_stream t =
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let imax = size t in
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match t.determinants with
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| Arbitrary a ->
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Stream.from (fun i ->
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if i < imax then Some a.(i) else None)
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| Spin (a,b) ->
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let na = Array.length a
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and nb = Array.length b in
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let i = ref 0
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and j = ref 0 in
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Stream.from (fun k ->
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if !j < nb then
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let result =
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Determinant.of_spindeterminants a.(!i) b.(!j)
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in
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incr i;
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if !i = na then (i := 0 ; incr j);
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Some result
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else
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None)
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let determinants t = t.determinants
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let determinants_array t =
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match t.determinants with
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| Arbitrary a -> a
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| Spin (a,b) ->
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let s = determinant_stream t in
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Array.init (Array.length a * Array.length b) (fun _ ->
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Stream.next s)
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(*
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Array.to_list b
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|> List.map (fun det_b ->
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Array.map (fun det_a ->
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Determinant.of_spindeterminants det_a det_b
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) a
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)
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|> Array.concat
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*)
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let determinant t i =
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match t.determinants with
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| Arbitrary a -> a.(i)
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| Spin (a,b) ->
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let nb = Array.length b in
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let k = i / nb in
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let j = i - k * nb in
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Determinant.of_spindeterminants a.(j) b.(k)
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let fci_of_mo_basis ?(frozen_core=true) mo_basis =
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let s = MOBasis.simulation mo_basis in
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let e = Simulation.electrons s in
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let n_alfa = Electrons.n_alfa e
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and n_beta = Electrons.n_beta e in
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let det_a =
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Ss.fci_of_mo_basis ~frozen_core mo_basis n_alfa
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and det_b =
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Ss.fci_of_mo_basis ~frozen_core mo_basis n_beta
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in
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let mo_class = Ss.mo_class det_a in
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let determinants =
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let a = Ss.spin_determinants det_a
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and b = Ss.spin_determinants det_b
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in Spin (a,b)
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in
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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let pp_det_space ppf t =
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Format.fprintf ppf "@[<v 2>[ ";
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let i = ref 0 in
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determinant_stream t
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|> Stream.iter (fun d -> Format.fprintf ppf "@[<v>@[%8d@]@;@[%a@]@]@;" !i
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(Determinant.pp_det (MOBasis.size (mo_basis t))) d; incr i) ;
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Format.fprintf ppf "]@]"
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