mirror of https://gitlab.com/scemama/QCaml.git
50 lines
1.3 KiB
OCaml
50 lines
1.3 KiB
OCaml
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.t array;
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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 determinants t = t.determinants
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let size t = Array.length t.determinants
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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
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let sb = Ss.size det_b in
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Array.to_list a
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|> List.map (fun a_i ->
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Array.init sb (fun j ->
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Determinant.of_spindeterminants a_i b.(j)) )
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|> Array.concat
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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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Array.iteri (fun i d -> Format.fprintf ppf "@[<v>@[%8d@]@;@[%a@]@]@;" i
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(Determinant.pp_det (MOBasis.size (mo_basis t))) d) t.determinants ;
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Format.fprintf ppf "]@]"
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