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27 lines
566 B
OCaml
27 lines
566 B
OCaml
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type t =
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{
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elec_num : int;
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mo_basis : MOBasis.t;
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spindets : Spindeterminant.t array;
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}
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let fci_of_mo_basis mo_basis elec_num =
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let mo_num = MOBasis.size mo_basis in
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let spindets =
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Util.bit_permtutations elec_num mo_num
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|> List.map (fun b -> Spindeterminant.of_bitstring b)
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|> Array.of_list
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in
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{ elec_num ; mo_basis ; spindets }
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let pp_spindet_space ppf t =
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Format.fprintf ppf "@[<v>[";
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Array.iteri (fun i d -> Format.fprintf ppf "@[<h>@[%d@]@;@[%a@]@]@," i Spindeterminant.pp_spindet d) t.spindets;
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Format.fprintf ppf "]@]"
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