Documentation

Basis/ERI.ml

@@ -192,9 +192,9 @@ let of_basis basis =
                             let xl = to_powers powers_l in
                             let key = 
                               if swap then
-                                Zkey.of_powers (Zkey.Twelve (xk,xl,xi,xj))
+                                Zkey.of_powers_twelve  xk xl xi xj 
                               else
-                                Zkey.of_powers (Zkey.Twelve (xi,xj,xk,xl))
+                                Zkey.of_powers_twelve  xi xj xk xl 
                             in
                             let value = 
                               Zmap.find cls key 

Basis/KinInt.ml

@@ -140,7 +140,7 @@ let of_basis basis =
               let i_c = shell.(i).index + i_c + 1 in
               let xi = to_powers powers_i in
               let key =
-                Zkey.of_powers (Zkey.Six (xi,xj))
+                Zkey.of_powers_six xi xj
               in
               let value =
                 try Zmap.find cls key

Basis/NucInt.ml

@@ -79,7 +79,7 @@ let of_basis_nuclei basis nuclei =
               let j_c = shell.(j).index + j_c + 1 in
               let xj = to_powers powers_j in
               let key = 
-                Zkey.of_powers (Zkey.Six (xi,xj))
+                Zkey.of_powers_six xi xj
               in
               let value = 
                 Zmap.find cls key 

Basis/OneElectronRR.ml

@@ -37,7 +37,7 @@ let hvrr_one_e  angMom_a  angMom_b
       match angMom_a.Po.tot  with
       | 0 -> zero_m_array
       | _ ->
-        let key = Zkey.of_powers (Zkey.Three angMom_a) in
+        let key = Zkey.of_powers_three angMom_a in
 
         try Zmap.find map key with
         | Not_found -> 

Basis/Orthonormalization.ml

@@ -12,7 +12,7 @@ let make_lowdin ?(thresh=1.e-12) ~overlap =
   let u_vec, u_val = diagonalize_symm overlap in
 
   Vec.iter (fun x -> if x < thresh then
-      invalid_arg "Orthonormalization.make_lowdin") u_val;
+    invalid_arg (__FILE__^": make_lowdin") ) u_val;
 
   let u_val = Vec.reci (Vec.sqrt u_val) in
 

Basis/Overlap.ml

@@ -114,7 +114,7 @@ let of_basis basis =
               let i_c = shell.(i).index + i_c + 1 in
               let xi = to_powers powers_i in
               let key = 
-                Zkey.of_powers (Zkey.Six (xi,xj))
+                Zkey.of_powers_six xi xj
               in
               let value = 
                 try Zmap.find cls key 

Utils/AngularMomentum.ml

@@ -96,12 +96,11 @@ let zkey_array a =
   begin
     match a with
     | Singlet l1 -> 
-      List.map (fun x -> Zkey.of_powers (Zkey.Three x)) (keys_1d @@ to_int l1)
+      List.map (fun x -> Zkey.of_powers_three x) (keys_1d @@ to_int l1)
 
     | Doublet (l1, l2) -> 
       List.map (fun a ->
-          List.map (fun b ->
+          List.map (fun b -> Zkey.of_powers_six a b) (keys_1d @@ to_int l2)
-              Zkey.of_powers (Zkey.Six (a,b))) (keys_1d @@ to_int l2)
         ) (keys_1d @@ to_int l1)
       |> List.concat
 
@@ -110,7 +109,7 @@ let zkey_array a =
       List.map (fun a ->
           List.map (fun b ->
               List.map (fun c ->
-                  Zkey.of_powers (Zkey.Nine (a,b,c))) (keys_1d @@ to_int l3)
+                  Zkey.of_powers_nine a b c) (keys_1d @@ to_int l3)
             ) (keys_1d @@ to_int l2)
           |> List.concat
         ) (keys_1d @@ to_int l1)
@@ -122,7 +121,7 @@ let zkey_array a =
           List.map (fun b ->
               List.map (fun c ->
                   List.map (fun d ->
-                      Zkey.of_powers (Zkey.Twelve (a,b,c,d))) (keys_1d @@ to_int l4)
+                      Zkey.of_powers_twelve a b c d) (keys_1d @@ to_int l4)
                 ) (keys_1d @@ to_int l3)
               |> List.concat
             ) (keys_1d @@ to_int l2)

Utils/Electrons.ml

@@ -18,6 +18,6 @@ let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) nuclei =
   let n_alpha = n_elec - n_beta in
   let result = { n_alpha ; n_beta ; multiplicity } in
   if multiplicity <> (n_alpha - n_beta)+1 then
-    invalid_arg "Electrons.make";
+    invalid_arg (__FILE__^": make");
   result
 

Utils/NonNegativeFloat.ml

@@ -1,7 +1,7 @@
 type t = float
 
 let of_float x =
-  assert ( x >= 0. );
+  if x < 0. then invalid_arg (__FILE__^": of_float");
   x
 
 external to_float : t -> float = "%identity"

Utils/NonNegativeFloat.mli

@@ -1,3 +1,4 @@
+(** Floats >= 0. *)
 type t = private float
 val of_float : float -> t
 val to_float : t -> float

Utils/Powers.ml

@@ -5,7 +5,11 @@ let of_int_tuple t =
     match t with 
     | (x,y,z) -> { x ; y ; z ; tot=x+y+z }
   in
-  assert (result.tot >= 0);
+  if result.x < 0 ||
+     result.y < 0 ||
+     result.z < 0 ||
+     result.tot < 0 then
+      invalid_arg (__FILE__^": of_int_tuple");
   result
 
 let to_int_tuple { x ; y ; z ; _ } = (x,y,z) 

Utils/Powers.mli

@@ -1,7 +1,57 @@
-type t = private { x: int ; y : int ; z : int ; tot : int }
+(** Contains powers of x, y and z describing the polynomials in atomic basis sets. *)
-val of_int_tuple : int * int * int -> t
+
-val to_int_tuple : t -> int * int * int 
+type t = private {
-val get  : Coordinate.axis -> t -> int
+    x   : int ;
-val incr : Coordinate.axis -> t -> t 
+    y   : int ;
-val decr : Coordinate.axis -> t -> t
+    z   : int ;
+    tot : int ; (* x + y + z *)
+  }
+
+
+val of_int_tuple : int * int * int -> t
+(** Example:
+  [of_int_tuple (2,3,1) -> { x=2 ; y=3 ; z=1 ; tot=6 }]
+  @raise Invalid_argument if x, y or z < 0.
+  *)
+
+
+val to_int_tuple : t -> int * int * int 
+(** Example:
+  [to_int_tuple { x=2 ; y=3 ; z=1 ; tot=6 } -> (2,3,1) ]
+  *)
+
+
+val get  : Coordinate.axis -> t -> int
+(** Example:
+
+  [Powers.get Coordinate.Y { x=2 ; y=3 ; z=1 ; tot=6 } -> 3]
+
+  *)
+
+
+val incr : Coordinate.axis -> t -> t 
+(** Returns a new {!Powers.t} with the power on the given axis incremented.
+
+  Example:
+
+  {[
+    Powers.incr Coordinate.Y { x=2 ; y=3 ; z=1 ; tot=6 } ->
+      { x=2 ; y=4 ; z=1 ; tot=7 }
+  ]}
+
+  *)
+
+
+val decr : Coordinate.axis -> t -> t
+(** Returns a new {!Powers.t} with the power on the given axis decremented.
+  As opposed to {!of_int_tuple}, the values may become negative.
+
+  Example:
+
+  {[
+    Powers.incr Coordinate.Y { x=2 ; y=3 ; z=1 ; tot=6 } ->
+      { x=2 ; y=2 ; z=1 ; tot=5 }
+  ]}
+
+  *)