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Cleaning
This commit is contained in:
parent
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commit
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@ -1,6 +1,7 @@
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open Util
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open Lacaml.D
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open Bigarray
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open Powers
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open Coordinate
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let cutoff = Constants.cutoff
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@ -25,81 +26,67 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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map_1d map_2d np nq
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=
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let totAngMom_a = Angular_momentum.to_int totAngMom_a
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and totAngMom_b = Angular_momentum.to_int totAngMom_b
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and totAngMom_c = Angular_momentum.to_int totAngMom_c
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and totAngMom_d = Angular_momentum.to_int totAngMom_d
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let angMom_a = Powers.of_int_tuple angMom_a
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and angMom_b = Powers.of_int_tuple angMom_b
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and angMom_c = Powers.of_int_tuple angMom_c
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and angMom_d = Powers.of_int_tuple angMom_d
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in
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let totAngMom_a = angMom_a.tot
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and totAngMom_b = angMom_b.tot
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and totAngMom_c = angMom_c.tot
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and totAngMom_d = angMom_d.tot
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in
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let get_xyz angMom =
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match angMom with
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| { y=0 ; z=0 ; _ } -> X
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| { z=0 ; _ } -> Y
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| _ -> Z
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in
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(** Vertical recurrence relations *)
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let rec vrr0_v m angMom_a = function
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| 0 -> Some zero_m_array.(m)
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| totAngMom_a ->
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let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
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let key = Zkey.of_int_tuple (Zkey.Three (Powers.to_int_tuple angMom_a))
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in
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try Zmap.find map_1d.(m) key with
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| Not_found ->
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let result =
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let am, amm, amxyz, xyz =
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match angMom_a with
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| (x,0,0) -> (x-1,0,0),(x-2,0,0), x-1, X
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| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, Y
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| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, Z
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in
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if amxyz < 0 then
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None
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else
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begin
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let cab = Coordinate.get xyz center_ab in
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let v1_top, p1_top =
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if abs_float cab < cutoff then
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None,
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vrr0_v (m+1) am (totAngMom_a-1)
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else
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vrr0_v m am (totAngMom_a-1),
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vrr0_v (m+1) am (totAngMom_a-1)
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try
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let xyz = get_xyz angMom_a in
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let am =
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try Powers.decr xyz angMom_a
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with Invalid_argument _ -> raise Exit
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in
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let v1_top2, p1_top2 =
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if amxyz < 1 then (None,None) else
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vrr0_v m amm (totAngMom_a-2),
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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let result = Array.make_matrix np nq 0. in
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if amxyz < 1 then
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begin
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let p0 =
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match p1_top with
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| Some p1_top -> p1_top
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| _ -> assert false
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in
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begin
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match v1_top with
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| None -> ()
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| Some v0 ->
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Array.iteri (fun l result_l ->
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let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab
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and v0_l = v0.(l)
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and result_l = result.(l)
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in
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Array.iteri (fun k v0_lk ->
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result_l.(k) <- v0_lk *. f0) v0_l
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) result
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end;
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Array.iteri (fun l result_l ->
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let expo_inv_p_l = expo_inv_p.(l)
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and center_pq_xyz_l = (center_pq xyz).(l)
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and result_l = result.(l)
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and p0_l = p0.(l)
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in
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Array.iteri (fun k p0_lk ->
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result_l.(k) <- result_l.(k)
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+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
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) p0_l ) result
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end
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(*
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if amxyz < 0 then
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raise Exit
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else
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*)
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begin
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let cab = Coordinate.get xyz center_ab in
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let v1_top, p1_top =
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if abs_float cab < cutoff then
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None,
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vrr0_v (m+1) am (totAngMom_a-1)
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else
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vrr0_v m am (totAngMom_a-1),
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vrr0_v (m+1) am (totAngMom_a-1)
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in
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let v1_top2, p1_top2 =
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try
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(*
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if amxyz < 1 then None, None else
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*)
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let amm = Powers.decr xyz am in
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vrr0_v m amm (totAngMom_a-2),
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vrr0_v (m+1) amm (totAngMom_a-2)
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with Invalid_argument _ -> None, None
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in
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let result = Array.make_matrix np nq 0. in
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let p0 =
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match p1_top with
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| Some p1_top -> p1_top
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@ -116,33 +103,48 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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Array.iteri (fun k v0_lk ->
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result_l.(k) <- v0_lk *. f0) v0_l ) result
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end;
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2
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| None -> assert false
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in
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Array.iteri (fun l result_l ->
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let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
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and expo_inv_p_l = expo_inv_p.(l)
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and center_pq_xyz_l = (center_pq xyz).(l)
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and v1_l = v1.(l)
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and v2_l = v2.(l)
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and result_l = result.(l)
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in
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Array.iteri (fun k p0_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk +.
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f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
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) p0.(l)
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) result
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end;
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Some result
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end
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let amxyz = Powers.get xyz am in
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if amxyz < 1 then
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Array.iteri (fun l result_l ->
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let expo_inv_p_l = expo_inv_p.(l)
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and center_pq_xyz_l = (center_pq xyz).(l)
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and result_l = result.(l)
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and p0_l = p0.(l)
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in
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Array.iteri (fun k p0_lk ->
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result_l.(k) <- result_l.(k)
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+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
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) p0_l ) result
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else
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begin
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2
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| None -> assert false
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in
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Array.iteri (fun l result_l ->
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let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
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and expo_inv_p_l = expo_inv_p.(l)
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and center_pq_xyz_l = (center_pq xyz).(l)
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and v1_l = v1.(l)
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and v2_l = v2.(l)
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and result_l = result.(l)
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in
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Array.iteri (fun k p0_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk +.
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f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
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) p0.(l)
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) result
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end;
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Some result
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end
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with Exit -> None
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in
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Zmap.add map_1d.(m) key result;
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result
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@ -153,35 +155,17 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (i,0) -> vrr0_v m angMom_a totAngMom_a
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| (_,_) ->
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
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let key = Zkey.of_int_tuple (Zkey.Six Powers.(to_int_tuple angMom_a, to_int_tuple angMom_c))
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in
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try Zmap.find map_2d.(m) key with
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| Not_found ->
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let result =
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begin
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let am, cm, cmm, axyz, cxyz, xyz =
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let (aax, aay, aaz) = angMom_a
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and (acx, acy, acz) = angMom_c in
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if (acz > 0) then
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(aax, aay, aaz-1),
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(acx, acy, acz-1),
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(acx, acy, acz-2),
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aaz, acz, Z
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else if (acy > 0) then
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(aax, aay-1,aaz),
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(acx, acy-1,acz),
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(acx, acy-2,acz),
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aay,acy, Y
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else
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(aax-1,aay,aaz),
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(acx-1,acy,acz),
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(acx-2,acy,acz),
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aax,acx, X
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in
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(*
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let result = Array.make_matrix np nq 0. in
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*)
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let xyz = get_xyz angMom_c in
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let cm = Powers.decr xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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let do_compute = ref false in
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let v1 =
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let f = -. (Coordinate.get xyz center_cd) in
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@ -261,8 +245,16 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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end
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in
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let cxyz = Powers.get xyz angMom_c in
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let p2 =
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if cxyz < 2 then p1 else
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try
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let cmm =
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try Powers.decr xyz cm
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with Invalid_argument _ -> raise Exit
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in
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if Powers.get xyz cmm < 0 then
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raise Exit;
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let fcm = (float_of_int (cxyz-1)) *. 0.5 in
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let f1 =
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Array.init nq (fun k ->
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@ -371,32 +363,40 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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done;
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Some v3
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end
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with Exit -> p1
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in
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if (axyz < 1) || (cxyz < 1) then p2 else
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let v =
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vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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try
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let am =
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try Powers.decr xyz angMom_a
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with Invalid_argument _ -> raise Exit
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in
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match (p2, v) with
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| None, None -> None
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| Some p2, None -> Some p2
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| _, Some v ->
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begin
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let p2 =
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match p2 with
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| None -> Array.make_matrix np nq 0.
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| Some p2 -> p2
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in
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for l=0 to np-1 do
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let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
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let p2_l = p2.(l)
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and v_l = v.(l)
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if (axyz < 1) || (cxyz < 1) then
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raise Exit;
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let v =
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vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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match (p2, v) with
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| None, None -> None
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| Some p2, None -> Some p2
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| _, Some v ->
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begin
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let p2 =
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match p2 with
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| None -> Array.make_matrix np nq 0.
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| Some p2 -> p2
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in
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for k=0 to nq-1 do
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p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
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done
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done;
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Some p2
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end
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for l=0 to np-1 do
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let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
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let p2_l = p2.(l)
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and v_l = v.(l)
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in
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for k=0 to nq-1 do
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p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
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done
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done;
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Some p2
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end
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with Exit -> p2
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end
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in Zmap.add map_2d.(m) key result;
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result
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@ -422,14 +422,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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end
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end
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| 1 ->
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let (aax, aay, aaz) = angMom_a in
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let ap, xyz =
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match angMom_b with
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| (_,_,1) -> (aax,aay,aaz+1), Z
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| (_,1,_) -> (aax,aay+1,aaz), Y
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| (_,_,_) -> (aax+1,aay,aaz), X
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in
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let f = Coordinate.get xyz center_ab in
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let xyz = get_xyz angMom_b in
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let ap = Powers.incr xyz angMom_a in
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let f = Coordinate.get xyz center_ab in
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let v1 =
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match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with
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| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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@ -443,20 +438,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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v1 +. v2 *. f
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| _ ->
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let (aax, aay, aaz) = angMom_a
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and (abx, aby, abz) = angMom_b in
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let bxyz, xyz =
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match angMom_b with
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| (0,0,_) -> abz, Z
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| (0,_,_) -> aby, Y
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| _ -> abx, X
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in
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let xyz = get_xyz angMom_b in
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let bxyz = Powers.get xyz angMom_b in
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if (bxyz < 1) then 0. else
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let ap, bm =
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match xyz with
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| X -> (aax+1,aay,aaz),(abx-1,aby,abz)
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| Y -> (aax,aay+1,aaz),(abx,aby-1,abz)
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| Z -> (aax,aay,aaz+1),(abx,aby,abz-1)
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let ap = Powers.incr xyz angMom_a in
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let bm =
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try Powers.decr xyz angMom_b
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with Invalid_argument _ -> raise Exit
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in
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let h1 =
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@ -482,13 +470,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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else
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hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
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| (_,_) ->
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let (acx, acy, acz) = angMom_c
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and (adx, ady, adz) = angMom_d in
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let cp, dm, xyz =
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match angMom_d with
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| (_,0,0) -> (acx+1, acy, acz), (adx-1, ady, adz), X
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| (_,_,0) -> (acx, acy+1, acz), (adx, ady-1, adz), Y
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| _ -> (acx, acy, acz+1), (adx, ady, adz-1), Z
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let xyz = get_xyz angMom_d in
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let cp = Powers.incr xyz angMom_c in
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let dm =
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try Powers.decr xyz angMom_d
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with Invalid_argument _ -> raise Exit
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in
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let h1 =
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hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
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|
@ -46,7 +46,7 @@ let of_int = function
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| 4 -> G | 5 -> H
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| 6 -> I | 7 -> J
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| 8 -> K | 9 -> L
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| 10 -> M | 11 -> N
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| 10 -> M | 11 -> N
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| 12 -> O
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| c -> raise (AngularMomentumError (string_of_int c))
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|
@ -1,15 +0,0 @@
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exception AngularMomentumError of string
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type t = S | P | D | F | G | H | I | J | K | L | M | N | O
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val of_char : char -> t
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val to_string : t -> string
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val to_char : t -> char
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val to_int : t -> int
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val of_int : int -> t
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type kind =
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| Singlet of t
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| Doublet of (t*t)
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| Triplet of (t*t*t)
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| Quartet of (t*t*t*t)
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val n_functions : t -> int
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val zkey_array : kind -> Zkey.t array
|
39
Utils/Powers.ml
Normal file
39
Utils/Powers.ml
Normal file
@ -0,0 +1,39 @@
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type t = { x: int ; y : int ; z : int ; tot : int }
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let of_int_tuple t =
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let result =
|
||||
match t with
|
||||
| (x,y,z) -> { x ; y ; z ; tot=x+y+z }
|
||||
in
|
||||
assert (result.tot >= 0);
|
||||
result
|
||||
|
||||
let to_int_tuple { x ; y ; z ; _ } = (x,y,z)
|
||||
|
||||
let get coord t =
|
||||
match coord with
|
||||
| Coordinate.X -> t.x
|
||||
| Coordinate.Y -> t.y
|
||||
| Coordinate.Z -> t.z
|
||||
|
||||
let incr coord t =
|
||||
match coord with
|
||||
| Coordinate.X -> { t with x = t.x+1 ; tot = t.tot+1 }
|
||||
| Coordinate.Y -> { t with y = t.y+1 ; tot = t.tot+1 }
|
||||
| Coordinate.Z -> { t with z = t.z+1 ; tot = t.tot+1 }
|
||||
|
||||
let decr coord t =
|
||||
(*
|
||||
let test _ = ()
|
||||
*)
|
||||
let test x =
|
||||
if x < 1 then
|
||||
invalid_arg "Angular_momentum.Powers.decr";
|
||||
in
|
||||
match coord with
|
||||
| Coordinate.X -> (test t.x ; { t with x = t.x-1 ; tot = t.tot-1 })
|
||||
| Coordinate.Y -> (test t.y ; { t with y = t.y-1 ; tot = t.tot-1 })
|
||||
| Coordinate.Z -> (test t.z ; { t with z = t.z-1 ; tot = t.tot-1 })
|
||||
|
||||
|
||||
|
7
Utils/Powers.mli
Normal file
7
Utils/Powers.mli
Normal file
@ -0,0 +1,7 @@
|
||||
type t = private { x: int ; y : int ; z : int ; tot : int }
|
||||
val of_int_tuple : int * int * int -> t
|
||||
val to_int_tuple : t -> int * int * int
|
||||
val get : Coordinate.axis -> t -> int
|
||||
val incr : Coordinate.axis -> t -> t
|
||||
val decr : Coordinate.axis -> t -> t
|
||||
|
Loading…
Reference in New Issue
Block a user