Notebook

.merlin

@@ -1,8 +1,5 @@
 EXCLUDE_QUERY_DIR
-B _build/default/.run_hartree_fock.eobjs/byte
+B _build/**
-B _build/default/Basis/.Basis.objs/byte
-B _build/default/Nuclei/.Nuclei.objs/byte
 S .
-S Basis
+S ./**
-S Nuclei
 FLG -w @a-4-29-40-41-42-44-45-48-58-59-60-40 -strict-sequence -strict-formats -short-paths -keep-locs

CI/Determinant.ml

@@ -40,6 +40,11 @@ let is_none t = Spindeterminant.(is_none t.alfa || is_none t.beta)
 let negate_phase t =
   { t with alfa = Spindeterminant.negate_phase t.alfa }
 
+let set_phase p t =
+  { alfa = Spindeterminant.set_phase p t.alfa ;
+    beta = Spindeterminant.set_phase Phase.Pos t.beta
+  }
+
 
 let degree_alfa t t' =
   Spindeterminant.degree t.alfa t'.alfa
@@ -61,6 +66,11 @@ let of_lists n a b =
   in of_spindeterminants alfa beta
 
 
+let to_lists t =
+  Spindeterminant.to_list t.alfa,
+  Spindeterminant.to_list t.beta 
+
+
 let creation spin p t =
   match spin with
   | Spin.Alfa -> { t with alfa = Spindeterminant.creation p t.alfa }
@@ -89,6 +99,8 @@ let double_excitation spin h p spin' h' p' t =
   | Spin.(Beta, Beta)  -> { t with beta = Spindeterminant.double_excitation h p h' p' t.beta }
 
 
+let compare = compare
+
 
 let pp n ppf t =
   Format.fprintf ppf "@[<v>@[phase:%a@]@;@[a:%a@]@;@[b:%a@]@]@."

CI/Determinant.mli

@@ -58,6 +58,9 @@ val degrees : t -> t -> int*int
 val degree : t -> t -> int
 (** Returns degree of excitation between two determinants. *)
 
+val to_lists : t -> int list * int list
+(** Converts a Slater determinant to a pair of lists of orbital indices.  *)
+
 
 (** {1 Creators} *)
 
@@ -73,6 +76,12 @@ val of_lists : int -> int list -> int list -> t
 val negate_phase : t -> t
 (** Returns the same determinant with the phase negated. *)
 
+val set_phase : Phase.t -> t -> t
+(** Returns the same determinant with the phase set to [p]. *)
+
+val compare : t -> t -> int
+(** Comparison function for sorting *)
+
 
 (** {1 Printers} *)
 

CI/Spindeterminant.ml

@@ -96,6 +96,10 @@ let holes_particles_of t t' =
   List.map2 (fun h p -> (h,p)) holes particles
 
 
+let set_phase p = function
+  | Some t -> Some { t with phase = p }
+  | None -> None
+
 let negate_phase = function
   | Some t -> Some { t with phase = Phase.neg t.phase }
   | None -> None

CI/Spindeterminant.mli

@@ -15,6 +15,10 @@ val phase : t -> Phase.t
     @raise Invalid_argument if the spin-determinant is [None].
 *)
 
+val set_phase : Phase.t -> t -> t
+(** Returns a spin-determinant with the phase set to [p]. *)
+
+
 val bitstring : t -> Bitstring.t
 (** Bit string.
     @raise Invalid_argument if the spin-determinant is [None].