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Introducing tuples in Vectorized
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@ -34,156 +34,155 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(** Vertical recurrence relations *)
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let rec vrr0_v m angMom_a = function
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| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
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| 1 ->
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let xyz =
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match angMom_a with
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| (1,_,_) -> 0
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| (_,1,_) -> 1
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| _ -> 2
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in
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let f = expo_b *. (Coordinate.coord center_ab i) in
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let f = expo_b *. (Coordinate.coord center_ab xyz) in
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Array.mapi (fun k c -> c *. expo_inv_p *.
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( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
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( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(k).(m+1)
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-. f *. zero_m_array.(k).(m) ) ) coef_prod
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| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
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| totAngMom_a ->
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let key = Zkey.of_int_tuple (Zkey.Three
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(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
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let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
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in
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let (found, result) =
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try (true, Zmap.find map_1d.(m) key) with
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| Not_found -> (false,
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and xyz =
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match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with
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| (0,0,_) -> 2
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| (0,_,_) -> 1
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| _ -> 0
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in
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am.(xyz) <- am.(xyz) - 1;
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amm.(xyz) <- amm.(xyz) - 2;
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if am.(xyz) < 0 then empty else
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let v1 =
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let f =
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-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
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in
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if (abs_float f < cutoff) then empty else
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Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
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in
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let p1 =
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Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1))
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in
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if amm.(xyz) < 0 then p1 else
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let f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5
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in
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if (abs_float f < cutoff) then empty else
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let v1 = vrr0_v m amm (totAngMom_a-2)
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in
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let v2 =
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if (abs_float (f *. expo_inv_p)) < cutoff then empty else
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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Array.mapi (fun k _ -> p1.(k) +.
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f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
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)
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in
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if not found then
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Zmap.add map_1d.(m) key result;
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result
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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) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0
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| (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1
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| (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2
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in
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if amxyz < 0 then empty else
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let v1 =
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let f =
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-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
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in
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if (abs_float f < cutoff) then empty else
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Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
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in
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let p1 =
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Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1))
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in
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if amxyz < 1 then p1 else
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let f = (float_of_int amxyz) *. expo_inv_p *. 0.5
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in
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if (abs_float f < cutoff) then empty else
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let v1 = vrr0_v m amm (totAngMom_a-2)
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in
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let v2 =
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if (abs_float (f *. expo_inv_p)) < cutoff then empty else
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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Array.mapi (fun k _ -> p1.(k) +.
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f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
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in Zmap.add map_1d.(m) key result;
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result
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and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
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match (totAngMom_a, totAngMom_c) with
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| (i,0) -> if (i=0) then
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Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
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else
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| (i,0) -> if (i>0) then
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vrr0_v m angMom_a totAngMom_a
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else
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(* TODO : TRANSPOSE zero_m_array *)
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Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
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| (_,_) ->
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let key = Zkey.of_int_tuple (Zkey.Six
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((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
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(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
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in
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let (found, result) =
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try (true, Zmap.find map_2d.(m) key) with
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| Not_found -> (false,
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and xyz =
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match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with
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| (0,0,_) -> 2
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| (0,_,_) -> 1
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| _ -> 0
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in
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am.(xyz) <- am.(xyz) - 1;
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cm.(xyz) <- cm.(xyz) - 1;
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cmm.(xyz) <- cmm.(xyz) - 2;
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if cm.(xyz) < 0 then
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empty
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else
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let f1 =
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Array.mapi (fun k _ ->
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expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q
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in
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let f2 =
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Array.mapi (fun k _ ->
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expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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and v2 =
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if (at_least_one_valid f2) then
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vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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in
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let p1 =
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Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod
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in
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let p2 =
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if cmm.(xyz) < 0 then p1 else
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let fcm =
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(float_of_int cm.(xyz)) *. 0.5
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in
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let f1 =
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Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod
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in
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let f2 =
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Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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in
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let v2 =
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if (at_least_one_valid f2) then
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vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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in
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Array.mapi (fun k _ -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod
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in
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if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else
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let fa =
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(float_of_int angMom_a.(xyz)) *. expo_inv_p *. 0.5
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in
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let f1 =
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Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod
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in
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if (at_least_one_valid f1) then
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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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Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod
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else p2
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)
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in
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if not found then
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Zmap.add map_2d.(m) key result;
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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 angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_cx, angMom_cy, angMom_cz = angMom_c in
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match angMom_c with
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| (_,0,0) -> (* 321_984 *)
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(angMom_ax-1, angMom_ay, angMom_az),
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(angMom_cx-1, angMom_cy, angMom_cz),
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(angMom_cx-2, angMom_cy, angMom_cz),
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angMom_ax,angMom_cx, 0
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| (_,_,0) -> (* 612_002 *)
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(angMom_ax, angMom_ay-1, angMom_az),
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(angMom_cx, angMom_cy-1, angMom_cz),
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(angMom_cx, angMom_cy-2, angMom_cz),
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angMom_ay,angMom_cy, 1
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| _ -> (* 1_067_324 *)
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(angMom_ax, angMom_ay, angMom_az-1),
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(angMom_cx, angMom_cy, angMom_cz-1),
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(angMom_cx, angMom_cy, angMom_cz-2),
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angMom_az,angMom_cz, 2
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in
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if cxyz < 1 then empty else
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let f1 =
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Array.mapi (fun k _ ->
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expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q
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in
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let f2 =
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Array.mapi (fun k _ ->
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expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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and v2 =
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if (at_least_one_valid f2) then
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vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
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else empty
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in
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let p1 =
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Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod
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in
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let p2 =
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if cxyz < 2 then p1 else
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let fcm =
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(float_of_int (cxyz-1)) *. 0.5
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in
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let f1 =
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Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod
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in
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let f2 =
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Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod
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in
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let v1 =
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if (at_least_one_valid f1) then
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vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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in
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let v2 =
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if (at_least_one_valid f2) then
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vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
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else empty
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in
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Array.mapi (fun k _ -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod
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in
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if (axyz < 1) || (cxyz < 1) then p2 else
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let fa =
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(float_of_int axyz) *. expo_inv_p *. 0.5
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in
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let f1 =
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Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod
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in
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if (at_least_one_valid f1) then
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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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Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod
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else 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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@ -201,9 +200,15 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (_,0) -> vrr0_v 0 angMom_a totAngMom_a
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| (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
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end
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| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
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let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
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ap.(xyz) <- ap.(xyz) + 1;
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| 1 ->
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let angMom_ax, angMom_ay, angMom_az = angMom_a in
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(* 5_045_008 *)
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let ap, xyz =
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match angMom_b with
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| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
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| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
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| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
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in
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let f = Coordinate.coord center_ab xyz in
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let v1 =
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vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c
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@ -214,17 +219,23 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2
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| _ ->
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let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
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and xyz =
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match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with
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| (0,0,_) -> 2
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| (0,_,_) -> 1
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| _ -> 0
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_bx, angMom_by, angMom_bz = angMom_b in
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(* 3_403_478 *)
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let bxyz, xyz =
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match angMom_b with
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| (1,_,_) -> angMom_bx, 0
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| (_,1,_) -> angMom_by, 1
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| (_,_,_) -> angMom_bz, 2
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in
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ap.(xyz) <- ap.(xyz) + 1;
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bm.(xyz) <- bm.(xyz) - 1;
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if (bm.(xyz) < 0) then empty else
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if (bxyz < 1) then empty else
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let ap, bm =
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match xyz with
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| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
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| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
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| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
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in
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let h1 =
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hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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in
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@ -238,19 +249,19 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
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match (totAngMom_b, totAngMom_d) with
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| (0,0) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
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| (_,0) -> hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
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| (_,0) -> if (totAngMom_b = 0) then
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vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
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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 cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
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and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
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and xyz =
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match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with
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| (0,0,_) -> 2
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| (0,_,_) -> 1
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| _ -> 0
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let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
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and (angMom_dx, angMom_dy, angMom_dz) = 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) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
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| (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
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| _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
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in
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||||
cp.(xyz) <- cp.(xyz) + 1;
|
||||
dm.(xyz) <- dm.(xyz) - 1;
|
||||
let h1 =
|
||||
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
|
||||
and h2 =
|
||||
|
|
@ -258,8 +269,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
in
|
||||
Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
|
||||
in
|
||||
hrr_v angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
|
||||
totAngMom_c totAngMom_d
|
||||
hrr_v
|
||||
(angMom_a.(0),angMom_a.(1),angMom_a.(2))
|
||||
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
|
||||
(angMom_c.(0),angMom_c.(1),angMom_c.(2))
|
||||
(angMom_d.(0),angMom_d.(1),angMom_d.(2))
|
||||
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user