mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-09 07:33:53 +01:00
73 lines
2.0 KiB
OCaml
73 lines
2.0 KiB
OCaml
open Core.Std;;
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open Qptypes;;
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module Hole = struct
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type t = MO_class.t with sexp
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let of_mo_class x = x
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let to_mo_class x = x
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end
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module Particle = struct
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type t = MO_class.t with sexp
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let of_mo_class x = x
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let to_mo_class x = x
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end
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type t =
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| Single of Hole.t*Particle.t
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| Double of Hole.t*Particle.t*Hole.t*Particle.t
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with sexp;;
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let create_single ~hole ~particle =
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MO_class.(
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match (hole,particle) with
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| ( Core _, _ ) -> failwith "Holes can not be in core MOs"
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| ( _, Core _ ) -> failwith "Particles can not be in core MOs"
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| ( Deleted _, _ ) -> failwith "Holes can not be in deleted MOs"
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| ( _, Deleted _ ) -> failwith "Particles can not be in deleted MOs"
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| ( Virtual _, _ ) -> failwith "Holes can not be in virtual MOs"
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| ( _, Inactive _ ) -> failwith "Particles can not be in virtual MOs"
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| (h, p) -> Single ( (Hole.of_mo_class h), (Particle.of_mo_class p) )
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)
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;;
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let double_of_singles s1 s2 =
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let (h1,p1) = match s1 with
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| Single (h,p) -> (h,p)
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| _ -> assert false
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and (h2,p2) = match s2 with
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| Single (h,p) -> (h,p)
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| _ -> assert false
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in
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Double (h1,p1,h2,p2)
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;;
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let create_double ~hole1 ~particle1 ~hole2 ~particle2 =
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let s1 = create_single ~hole:hole1 ~particle:particle1
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and s2 = create_single ~hole:hole2 ~particle:particle2
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in
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double_of_singles s1 s2
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;;
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let to_string = function
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| Single (h,p) ->
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[ "Single Exc. : [" ;
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(MO_class.to_string (Hole.to_mo_class h));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p));
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"]"]
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|> String.concat ~sep:" "
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| Double (h1,p1,h2,p2) ->
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[ "Double Exc. : [" ;
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(MO_class.to_string (Hole.to_mo_class h1));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p1));
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";" ;
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(MO_class.to_string (Hole.to_mo_class h2));
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"," ;
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(MO_class.to_string (Particle.to_mo_class p2));
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"]"]
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|> String.concat ~sep:" "
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;;
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