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https://gitlab.com/scemama/QCaml.git
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Better vectorization
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@ -24,7 +24,6 @@ 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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@ -82,15 +81,15 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let f0 =
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-. expo_b.(l) *. expo_inv_p.(l) *. cab
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in
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for k=0 to nq-1
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do
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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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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) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p0.(l).(k)
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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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end
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@ -106,11 +105,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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in
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for k=0 to nq-1
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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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@ -129,9 +125,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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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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end;
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@ -179,12 +175,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let do_compute = ref false in
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let v1 =
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let f = -. (Coordinate.coord center_cd xyz) in
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let f1 =
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Array.init nq (fun k ->
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let x = expo_d.(k) *. expo_inv_q.(k) *. f 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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if ( (not !do_compute) && (abs_float x > cutoff) ) then
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do_compute := true;
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x)
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in
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if (!do_compute) then
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match vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) with
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@ -194,7 +191,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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for k=0 to nq-1 do
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(* v1 rec *) 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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@ -230,11 +227,21 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let p1 =
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match v1, v2 with
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| None, None -> None
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| Some v1, Some v2 ->
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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v1.(l).(k) +. v2.(l).(k) ) ) )
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| None, Some v2 -> Some v2
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| Some v1, None -> Some v1
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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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for k=0 to nq-1 do
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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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end
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(*
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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v1.(l).(k) +. v2.(l).(k) ) ) )
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*)
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in
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let p2 =
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@ -257,7 +264,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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) <- v1.(l).(k) *. f1.(k)
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done
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done;
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done;
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Some result
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end
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@ -289,21 +296,45 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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match p1, v1, v2 with
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| None, None, None -> None
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| Some p1, Some v1, Some v2 ->
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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p1.(l).(k) +. v1.(l).(k) +. v2.(l).(k)) ) )
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| Some p1, Some v1, None ->
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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p1.(l).(k) +. v1.(l).(k) ) ) )
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| Some p1, None, Some v2 ->
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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p1.(l).(k) +. v2.(l).(k)) ) )
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| None , Some v1, Some v2 ->
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Some (Array.init np (fun l -> Array.init nq (fun k ->
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v1.(l).(k) +. v2.(l).(k)) ) )
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| Some p1, None, None -> Some p1
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| None, Some v1, None -> Some v1
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| None, None, Some v2 -> Some v2
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| Some p1, Some v1, Some v2 ->
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begin
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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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v2.(l).(k) <- p1.(l).(k) +. v1.(l).(k) +. v2.(l).(k)
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done
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done;
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Some v2
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end
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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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for k=0 to nq-1 do
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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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end
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| Some p1, None, Some v2 ->
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begin
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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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p1.(l).(k) <- p1.(l).(k) +. v2.(l).(k)
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done
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done;
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Some p1
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end
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| None , Some v1, Some v2 ->
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begin
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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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v2.(l).(k) <- v1.(l).(k) +. v2.(l).(k)
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done
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done;
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Some v2
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end
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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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