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56 lines
1.0 KiB
OCaml
56 lines
1.0 KiB
OCaml
open Qptypes
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open Qputils
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open Sexplib.Std
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type t = (Angmom.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp]
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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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Angmom.Xyz.of_symmetry g.Gto.sym
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|> List.rev_map (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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let to_basis b =
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let rec do_work accu = function
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| [] -> List.rev accu
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| (s,g,n)::tail ->
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let first_sym =
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Angmom.Xyz.of_symmetry g.Gto.sym
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|> List.hd
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in
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let new_accu =
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if ( s = first_sym ) then
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(g,n)::accu
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else
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accu
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in
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do_work new_accu tail
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in
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do_work [] b
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let to_string b =
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let middle = list_map (fun (x,y,z) ->
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"( "^((string_of_int (Nucl_number.to_int z)))^", "^
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(Angmom.Xyz.to_string x)^", "^(Gto.to_string y)
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^" )"
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) b
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|> String.concat ",\n"
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in "("^middle^")"
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include To_md5
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let to_md5 = to_md5 sexp_of_t
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