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https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
30 lines
607 B
OCaml
30 lines
607 B
OCaml
open Core.Std;;
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open Qptypes;;
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type t = (Symmetry.Xyz.t * Gto.t * Atom_number.t ) list;;
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let of_basis b =
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let rec do_work accu = function
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| [] -> accu
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| (g,n)::tail ->
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begin
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let new_accu =
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Symmetry.Xyz.of_symmetry g.Gto.sym
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|> List.map ~f:(fun x-> (x,g,n))
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in
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do_work (new_accu@accu) tail
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end
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in
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do_work [] b
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|> List.rev
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;;
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let to_string b =
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List.map ~f:(fun (x,y,z) ->
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(Int.to_string (Atom_number.to_int z))^":"^
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(Symmetry.Xyz.to_string x)^" "^(Gto.to_string y)
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) b
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|> String.concat ~sep:"\n"
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;;
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