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https://gitlab.com/scemama/QCaml.git
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1d arrays
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5161cd8226
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@ -78,21 +78,25 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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match v1_top with
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| None -> ()
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| Some v0 ->
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for l=0 to np-1 do
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let f0 =
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-. expo_b.(l) *. expo_inv_p.(l) *. cab
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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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for k=0 to nq-1 do
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result.(l).(k) <- v0.(l).(k) *. f0
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done
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done
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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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for l=0 to np-1 do
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for k=0 to nq-1 do
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result.(l).(k) <- result.(l).(k)
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+. expo_inv_p.(l) *. (center_pq xyz).(l).(k) *. p0.(l).(k)
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done
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done
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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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else
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begin
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@ -105,12 +109,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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match v1_top with
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| None -> ()
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| Some v0 ->
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for l=0 to np-1 do
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let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab in
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for k=0 to nq-1 do
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result.(l).(k) <- v0.(l).(k) *. f0
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done
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done
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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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in
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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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@ -122,15 +126,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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for l=0 to np-1 do
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let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5 in
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for k=0 to nq-1
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do
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result.(l).(k) <- result.(l).(k) +.
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expo_inv_p.(l) *. (center_pq xyz).(l).(k) *. p0.(l).(k) +.
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f *. (v1.(l).(k) +. v2.(l).(k) *. expo_inv_p.(l))
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done
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done
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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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@ -195,7 +204,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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result.(l).(k) <- v1.(l).(k) *. f1.(k)
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done
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done;
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Some result
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Some (
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Array.init np (fun l ->
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let v1_l = v1.(l) in
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Array.init nq (fun k -> v1_l.(k) *. f1.(k))
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))
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end
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else None
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in
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@ -203,8 +216,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let v2 =
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let f2 =
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Array.init np (fun l ->
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let cpq_l = (center_pq xyz).(l) in
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Array.init nq (fun k ->
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let x = expo_inv_q.(k) *. (center_pq xyz).(l).(k) in
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let x = expo_inv_q.(k) *. cpq_l.(k) in
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if (!do_compute) then x
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else (if abs_float x > cutoff then do_compute := true ; x)
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) )
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@ -215,8 +229,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Some v2 ->
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begin
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for l=0 to np-1 do
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let f2_l = f2.(l)
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and v2_l = v2.(l)
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in
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for k=0 to nq-1 do
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f2.(l).(k) <- -. v2.(l).(k) *. f2.(l).(k)
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f2_l.(k) <- -. v2_l.(k) *. f2_l.(k)
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done
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done;
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Some f2
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@ -233,8 +250,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Some v1, Some v2 ->
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begin
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for l=0 to np-1 do
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let v1_l = v1.(l)
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and v2_l = v2.(l)
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in
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for k=0 to nq-1 do
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v2.(l).(k) <- v2.(l).(k) +. v1.(l).(k)
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v2_l.(k) <- v2_l.(k) +. v1_l.(k)
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done
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done;
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Some v2
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@ -259,8 +279,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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begin
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let result = Array.make_matrix np nq 0. in
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for l=0 to np-1 do
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let v1_l = v1.(l)
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and result_l = result.(l)
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in
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for k=0 to nq-1 do
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result.(l).(k) <- v1.(l).(k) *. f1.(k)
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result_l.(k) <- v1_l.(k) *. f1.(k)
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done;
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done;
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Some result
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@ -283,8 +306,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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begin
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let result = Array.make_matrix np nq 0. in
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for l=0 to np-1 do
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let v3_l = v3.(l)
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and result_l = result.(l)
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in
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for k=0 to nq-1 do
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result.(l).(k) <- v3.(l).(k) *. f2.(k)
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result_l.(k) <- v3_l.(k) *. f2.(k)
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done
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done;
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Some result
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@ -299,8 +325,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Some p1, Some v1, Some v3 ->
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begin
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for l=0 to np-1 do
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let v3_l = v3.(l)
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and v1_l = v1.(l)
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and p1_l = p1.(l)
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in
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for k=0 to nq-1 do
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v3.(l).(k) <- p1.(l).(k) +. v1.(l).(k) +. v3.(l).(k)
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v3_l.(k) <- p1_l.(k) +. v1_l.(k) +. v3_l.(k)
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done
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done;
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Some v3
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@ -308,8 +338,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Some p1, Some v1, None ->
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begin
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for l=0 to np-1 do
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let v1_l = v1.(l)
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and p1_l = p1.(l)
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in
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for k=0 to nq-1 do
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p1.(l).(k) <- v1.(l).(k) +. p1.(l).(k)
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p1_l.(k) <- v1_l.(k) +. p1_l.(k)
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done
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done;
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Some p1
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@ -317,8 +350,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| Some p1, None, Some v3 ->
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begin
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for l=0 to np-1 do
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let v3_l = v3.(l)
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and p1_l = p1.(l)
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in
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for k=0 to nq-1 do
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p1.(l).(k) <- p1.(l).(k) +. v3.(l).(k)
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p1_l.(k) <- p1_l.(k) +. v3_l.(k)
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done
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done;
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Some p1
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@ -326,8 +362,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| None , Some v1, Some v3 ->
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begin
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for l=0 to np-1 do
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let v3_l = v3.(l)
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and v1_l = v1.(l)
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in
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for k=0 to nq-1 do
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v3.(l).(k) <- v1.(l).(k) +. v3.(l).(k)
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v3_l.(k) <- v1_l.(k) +. v3_l.(k)
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done
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done;
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Some v3
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@ -349,8 +388,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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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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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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@ -1,4 +1,4 @@
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(** Key for hastables that contain tuples of integers encoded in a Zarith integer *)
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(** Key for hastables that contain tuples of integers encoded in small integers *)
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type kind_array =
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| Kind_3
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| Kind_6
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@ -218,6 +218,7 @@ let to_string ~kind { left ; right } =
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|> String.concat ", "
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) ^ " >"
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(*
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let debug () =
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let k2 = of_int_array Kind_2 [| 1 ; 2 |]
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and k3 = of_int_array Kind_3 [| 1 ; 2 ; 3 |]
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@ -240,3 +241,4 @@ let debug () =
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*)
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let () = debug ()
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*)
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