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https://github.com/QuantumPackage/qp2.git
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188 lines
4.6 KiB
OCaml
188 lines
4.6 KiB
OCaml
open Qptypes
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open Sexplib.Std
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type t = S|P|D|F|G|H|I|J|K|L [@@deriving sexp]
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let to_string = function
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| S -> "S"
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| P -> "P"
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| D -> "D"
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| F -> "F"
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| G -> "G"
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| H -> "H"
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| I -> "I"
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| J -> "J"
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| K -> "K"
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| L -> "L"
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let of_string = function
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| "S" | "s" -> S
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| "P" | "p" -> P
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| "D" | "d" -> D
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| "F" | "f" -> F
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| "G" | "g" -> G
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| "H" | "h" -> H
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| "I" | "i" -> I
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| "J" | "j" -> J
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| "K" | "k" -> K
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| "L" | "l" -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L,
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not "^x^"."))
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let of_char = function
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| 'S' | 's' -> S
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| 'P' | 'p' -> P
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| 'D' | 'd' -> D
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| 'F' | 'f' -> F
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| 'G' | 'g' -> G
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| 'H' | 'h' -> H
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| 'I' | 'i' -> I
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| 'J' | 'j' -> J
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| 'K' | 'k' -> K
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| 'L' | 'l' -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L"))
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let to_l = function
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| S -> Positive_int.of_int 0
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| P -> Positive_int.of_int 1
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| D -> Positive_int.of_int 2
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| F -> Positive_int.of_int 3
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| G -> Positive_int.of_int 4
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| H -> Positive_int.of_int 5
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| I -> Positive_int.of_int 6
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| J -> Positive_int.of_int 7
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| K -> Positive_int.of_int 8
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| L -> Positive_int.of_int 9
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let of_l i =
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let i = Positive_int.to_int i in
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match i with
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| 0 -> S
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| 1 -> P
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| 2 -> D
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| 3 -> F
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| 4 -> G
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| 5 -> H
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| 6 -> I
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| 7 -> J
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| 8 -> K
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| 9 -> L
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| x -> raise (Failure ("Symmetry should be S|P|D|F|G|H|I|J|K|L"))
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type st = t
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module Xyz = struct
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type t = { x: Positive_int.t ;
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y: Positive_int.t ;
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z: Positive_int.t } [@@deriving sexp]
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type state_type = Null | X | Y | Z
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(** Builds an XYZ triplet from a string.
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* The input string is like "x2z3" *)
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let of_string s =
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let flush state accu number =
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let n =
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if (number = "") then 1
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else (int_of_string number)
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in
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match state with
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| X -> { x= Positive_int.(of_int ( (to_int accu.x) +n));
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y= accu.y ;
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z= accu.z }
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| Y -> { x= accu.x ;
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y= Positive_int.(of_int ( (to_int accu.y) +n));
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z= accu.z }
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| Z -> { x= accu.x ;
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y= accu.y ;
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z= Positive_int.(of_int ( (to_int accu.z) +n))}
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| Null -> accu
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in
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let rec do_work state accu number = function
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| [] -> flush state accu number
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| 'X'::rest | 'x'::rest ->
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let new_accu = flush state accu number in
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do_work X new_accu "" rest
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| 'Y'::rest | 'y'::rest ->
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let new_accu = flush state accu number in
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do_work Y new_accu "" rest
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| 'Z'::rest | 'z'::rest ->
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let new_accu = flush state accu number in
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do_work Z new_accu "" rest
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| c::rest -> do_work state accu (number^(String_ext.of_char c)) rest
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in
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String_ext.to_list s
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|> do_work Null
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{ x=Positive_int.of_int 0 ;
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y=Positive_int.of_int 0 ;
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z=Positive_int.of_int 0 } ""
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(** Transforms an XYZ triplet to a string *)
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let to_string t =
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let x = match (Positive_int.to_int t.x) with
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| 0 -> ""
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| 1 -> "x"
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| i -> Printf.sprintf "x%d" i
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and y = match (Positive_int.to_int t.y) with
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| 0 -> ""
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| 1 -> "y"
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| i -> Printf.sprintf "y%d" i
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and z = match (Positive_int.to_int t.z) with
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| 0 -> ""
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| 1 -> "z"
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| i -> Printf.sprintf "z%d" i
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in
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let result = (x^y^z) in
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if (result = "") then "s"
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else result
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(** Returns the l quantum number from a XYZ powers triplet *)
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let get_l t =
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let x = Positive_int.to_int t.x
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and y = Positive_int.to_int t.y
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and z = Positive_int.to_int t.z
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in Positive_int.of_int (x+y+z)
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(** Returns a list of XYZ powers for a given symmetry *)
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let of_symmetry sym =
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let l = Positive_int.to_int (to_l sym) in
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let create_z xyz =
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{ x=xyz.x ;
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y=xyz.y ;
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z=Positive_int.(of_int (l-((to_int xyz.x)+(to_int xyz.y))))
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}
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in
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let rec create_y accu xyz =
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let {x ; y ; z} = xyz in
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match (Positive_int.to_int y) with
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| 0 -> (create_z xyz)::accu
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| i ->
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let ynew = Positive_int.( (to_int y)-1 |> of_int) in
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create_y ( (create_z xyz)::accu) { x ; y=ynew ; z}
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in
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let rec create_x accu xyz =
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let {x ; y ; z} = xyz in
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match (Positive_int.to_int x) with
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| 0 -> (create_y [] xyz)@accu
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| i ->
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let xnew = Positive_int.( (to_int x)-1 |> of_int) in
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let ynew = Positive_int.(l-(to_int xnew) |> of_int)
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in
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create_x ((create_y [] xyz)@accu) { x=xnew ; y=ynew ; z}
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in
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create_x [] { x=(to_l sym) ; y=Positive_int.of_int 0 ;
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z=Positive_int.of_int 0 }
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|> List.rev
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(** Returns the symmetry corresponding to the XYZ triplet *)
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let to_symmetry sym = of_l (get_l sym)
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end
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