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TRR and Gc
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@ -20,7 +20,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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=
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(* Swap electrons 1 and 2 so that the max angular momentum is on 1 *)
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(*
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if angMom_a.tot + angMom_b.tot < angMom_c.tot + angMom_d.tot then
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hvrr_two_e (angMom_c, angMom_d, angMom_a, angMom_b)
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zero_m_array
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@ -31,7 +30,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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map_1d map_2d
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else
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*)
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let maxm = angMom_a.tot + angMom_b.tot + angMom_c.tot + angMom_d.tot in
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let maxsze = maxm+1 in
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@ -51,7 +49,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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match angMom_a.tot with
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| 0 -> zero_m_array
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| _ ->
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let key = Zkey.of_powers (Zkey.Three angMom_a) in
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let key = Zkey.of_powers_three angMom_a in
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try Zmap.find map_1d key with
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| Not_found ->
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@ -93,11 +91,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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and vrr angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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match angMom_a.tot, angMom_c.tot with
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| (i,0) -> if (i>0) then vrr0 angMom_a
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else zero_m_array
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| (_,_) ->
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let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in
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let key = Zkey.of_powers_six angMom_a angMom_c in
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try Zmap.find map_2d key with
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| Not_found ->
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@ -114,15 +112,19 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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expo_inv_q *. (Coordinate.get xyz center_pq)
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in
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let result = Array.make maxsze 0. in
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if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
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if axyz > 0 then
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begin
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let v1 =
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vrr angMom_a cm
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let am = Powers.decr xyz angMom_a in
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let f5 =
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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in
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for m=0 to maxm-1 do
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result.(m) <- f1 *. v1.(m) -. f2 *. v1.(m+1) ;
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done;
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result.(maxm) <- f1 *. v1.(maxm) ;
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if (abs_float f5 > cutoff) then
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let v5 =
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vrr am cm
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in
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for m=0 to maxm-1 do
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result.(m) <- result.(m) -. f5 *. v5.(m+1)
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done
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end;
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if cmxyz > 0 then
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begin
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@ -143,38 +145,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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result.(maxm) <- result.(maxm) +. f3 *. v3.(maxm)
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end
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end;
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if axyz > 0 then
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if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
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begin
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let am = Powers.decr xyz angMom_a in
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let f5 =
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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let v1 =
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vrr angMom_a cm
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in
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if (abs_float f5 > cutoff) then
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let v5 =
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vrr am cm
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in
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for m=0 to maxm-1 do
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result.(m) <- result.(m) -. f5 *. v5.(m+1)
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done
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for m=0 to maxm-1 do
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result.(m) <- result.(m) +. f1 *. v1.(m) -. f2 *. v1.(m+1) ;
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done;
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result.(maxm) <- result.(maxm) +. f1 *. v1.(maxm) ;
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end;
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result
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in Zmap.add map_2d key result;
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result
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(*
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and trr angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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| (i,0) -> if (i>0) then (vrr0 angMom_a).(0)
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else zero_m_array.(0)
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| (_,_) ->
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(*
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let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c)) in
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let key = Zkey.of_powers_six angMom_a angMom_c in
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try Zmap.find map_2d key with
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try (Zmap.find map_2d key).(0) with
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| Not_found ->
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*)
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let result =
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let xyz = get_xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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@ -186,19 +181,8 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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Coordinate.get xyz center_qc +. expo_inv_q_over_p *.
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(Coordinate.get xyz center_pa)
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in
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let result =
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if abs_float f < cutoff then 0. else
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let v1 = trr angMom_a cm in
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f *. v1
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in
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let result =
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
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if abs_float f < cutoff then result else
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let am = Powers.decr xyz angMom_a in
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let v2 = trr am cm in
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result +. f *. v2
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in
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let result = 0. in
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let result =
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if cmxyz < 1 then result else
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let f = 0.5 *. (float_of_int cmxyz) *. expo_inv_q in
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@ -207,6 +191,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let v3 = trr angMom_a cmm in
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result +. f *. v3
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in
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let result =
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if abs_float f < cutoff then result else
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let v1 = trr angMom_a cm in
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result +. f *. v1
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in
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let result =
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if cmxyz < 0 then result else
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let f = -. expo_inv_q_over_p in
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@ -214,23 +203,31 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let v4 = trr ap cm in
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result +. v4 *. f
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in
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let result =
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) *. expo_inv_q in
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if abs_float f < cutoff then result else
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let am = Powers.decr xyz angMom_a in
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let v2 = trr am cm in
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result +. f *. v2
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in
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result
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in
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(*
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Zmap.add map_2d key result;
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*)
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Zmap.add map_2d key [|result|];
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result
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*)
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in
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let vrr a c =
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if maxm < 40 then (vrr a c).(0) else trr a c
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in
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(** Horizontal recurrence relations *)
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and hrr0 angMom_a angMom_b angMom_c =
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let rec hrr0 angMom_a angMom_b angMom_c =
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match angMom_b.tot with
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| 1 ->
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@ -238,13 +235,10 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let ap = Powers.incr xyz angMom_a in
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let v1 = vrr ap angMom_c in
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let f2 = Coordinate.get xyz center_ab in
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if (abs_float f2 < cutoff) then v1.(0) else
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if (abs_float f2 < cutoff) then v1 else
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let v2 = vrr angMom_a angMom_c in
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v1.(0) +. f2 *. v2.(0)
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| 0 -> (vrr angMom_a angMom_c).(0)
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(*
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v1 +. f2 *. v2
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| 0 -> trr angMom_a angMom_c
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*)
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| _ ->
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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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@ -264,10 +258,7 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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match (angMom_b.tot, angMom_d.tot) with
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| (_,0) ->
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if (angMom_b.tot = 0) then
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(vrr angMom_a angMom_c).(0)
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(*
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trr angMom_a angMom_c
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*)
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vrr angMom_a angMom_c
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else
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hrr0 angMom_a angMom_b angMom_c
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| (_,_) ->
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@ -22,6 +22,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(expo_b, expo_d)
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(expo_inv_p, expo_inv_q)
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(center_ab, center_cd, center_pq)
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(center_pa, center_qc)
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map_1d map_2d np nq
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=
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@ -37,7 +38,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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match angMom_a.tot with
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| 0 -> zero_m_array.(m)
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| _ ->
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let key = Zkey.of_powers (Zkey.Three angMom_a)
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let key = Zkey.of_powers_three angMom_a
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in
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try Zmap.find map_1d.(m) key with
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@ -103,8 +104,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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| (i,0) -> Some (vrr0_v m angMom_a)
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| (_,_) ->
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let key = Zkey.of_powers (Zkey.Six (angMom_a, angMom_c))
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in
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let key = Zkey.of_powers_six angMom_a angMom_c in
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try Zmap.find map_2d.(m) key with
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| Not_found ->
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@ -163,8 +163,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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done;
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Some f2
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end
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else
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None
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else None
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in
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let p1 =
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@ -330,65 +329,184 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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result
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and trr_v angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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| (i,0) -> Some (vrr0_v 0 angMom_a)
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| (_,_) ->
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let key = Zkey.of_powers_six angMom_a angMom_c in
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try Zmap.find map_2d.(0) key with
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| Not_found ->
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let result =
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let xyz = get_xyz angMom_c in
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let axyz = Powers.get xyz angMom_a in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let expo_inv_q_over_p =
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Array.mapi (fun l expo_inv_p_l ->
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let expo_p_l = 1./.expo_inv_p_l in
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Array.mapi (fun k expo_inv_q_k ->
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expo_inv_q_k *. expo_p_l) expo_inv_q ) expo_inv_p
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in
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let result = None in
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let result =
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if cmxyz < 1 then result else
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let f = 0.5 *. (float_of_int cmxyz) in
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if abs_float f < cutoff then result else
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begin
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let cmm = Powers.decr xyz cm in
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match result, trr_v angMom_a cmm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v3 ->
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Some (Array.init np (fun l ->
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let v3_l = v3.(l) in
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Array.mapi (fun k v3_lk ->
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) )
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| Some result, Some v3 ->
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(Array.iteri (fun l v3_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v3_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v3_lk) v3_l
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) v3 ; Some result)
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end
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in
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let result =
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match result, trr_v angMom_a cm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v1 ->
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Some (Array.init np (fun l ->
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let v1_l = v1.(l)
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and cpa = (center_pa xyz).(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.mapi (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) )
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| Some result, Some v1 ->
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(Array.iteri (fun l v1_l ->
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let cpa = (center_pa xyz).(l)
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and result_l = result.(l)
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and expo_inv_q_over_p_l = expo_inv_q_over_p.(l)
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in
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Array.iteri (fun k v1_lk ->
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let cqc = (center_qc xyz).(k) in
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result_l.(k) <- result_l.(k) +.
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(cqc +. expo_inv_q_over_p_l.(k) *. cpa) *. v1_lk
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) v1_l
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) v1 ; Some result)
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in
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let result =
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if cmxyz < 0 then result else
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begin
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let ap = Powers.incr xyz angMom_a in
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match result, trr_v ap cm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v4 ->
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Some (Array.init np (fun l ->
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let v4_l = v4.(l) in
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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Array.mapi (fun k v4_lk ->
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) )
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| Some result, Some v4 ->
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(Array.iteri (fun l v4_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v4_lk ->
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let expo_inv_q_over_p_l = expo_inv_q_over_p.(l) in
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result_l.(k) <- result_l.(k)
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-. expo_inv_q_over_p_l.(k) *. v4_lk) v4_l
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) v4 ; Some result)
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end
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in
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let result =
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if axyz < 1 then result else
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let f = 0.5 *. (float_of_int axyz) in
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if abs_float f < cutoff then result else
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begin
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let am = Powers.decr xyz angMom_a in
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match result, trr_v am cm with
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| None, None -> None
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| Some result, None -> Some result
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| None, Some v2 ->
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Some (Array.init np (fun l ->
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let v2_l = v2.(l) in
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Array.mapi (fun k v2_lk ->
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) )
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| Some result, Some v2 ->
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(Array.iteri (fun l v2_l ->
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let result_l = result.(l) in
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Array.iteri (fun k v2_lk ->
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result_l.(k) <- result_l.(k) +.
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expo_inv_q.(k) *. f *. v2_lk) v2_l
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) v2; Some result)
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end
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in result
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in
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Zmap.add map_2d.(0) key result;
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result
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in
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let sum matrix =
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Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
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in
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let vrr_v a b =
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let v =
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if Array.length zero_m_array < 20 then vrr_v 0 a b
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else trr_v a b
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in
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match v with
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| None -> 0.
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| Some matrix -> sum matrix
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in
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(** Horizontal recurrence relations *)
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and hrr0_v angMom_a angMom_b angMom_c =
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let rec hrr0_v angMom_a angMom_b angMom_c =
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match angMom_b.tot with
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| 0 ->
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begin
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match (angMom_a.tot, angMom_c.tot) with
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| (0,0) -> Array.fold_left (fun accu c ->
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accu +. Array.fold_left (+.) 0. c) 0. zero_m_array.(0)
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| (_,_) ->
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begin
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match vrr_v 0 angMom_a angMom_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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| None -> 0.
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end
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| (0,0) -> sum zero_m_array.(0)
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| (_,_) -> vrr_v angMom_a angMom_c
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end
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| 1 ->
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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 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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| None -> 0.
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in
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let v1 = vrr_v ap angMom_c in
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if (abs_float f < cutoff) then v1 else
|
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let v2 =
|
||||
match vrr_v 0 angMom_a angMom_c with
|
||||
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
|
||||
| None -> 0.
|
||||
in
|
||||
v1 +. v2 *. f
|
||||
let v2 = vrr_v angMom_a angMom_c in
|
||||
v1 +. v2 *. f
|
||||
| _ ->
|
||||
let xyz = get_xyz angMom_b in
|
||||
let bxyz = Powers.get xyz angMom_b in
|
||||
if (bxyz < 0) then 0. else
|
||||
let ap = Powers.incr xyz angMom_a in
|
||||
let bm = Powers.decr xyz angMom_b in
|
||||
let h1 =
|
||||
hrr0_v ap bm angMom_c
|
||||
in
|
||||
let f = Coordinate.get xyz center_ab in
|
||||
if abs_float f < cutoff then h1 else
|
||||
let h2 =
|
||||
hrr0_v angMom_a bm angMom_c
|
||||
in
|
||||
h1 +. h2 *. f
|
||||
let ap = Powers.incr xyz angMom_a in
|
||||
let bm = Powers.decr xyz angMom_b in
|
||||
let h1 = hrr0_v ap bm angMom_c in
|
||||
let f = Coordinate.get xyz center_ab in
|
||||
if abs_float f < cutoff then h1 else
|
||||
let h2 = hrr0_v angMom_a bm angMom_c in
|
||||
h1 +. h2 *. f
|
||||
|
||||
and hrr_v angMom_a angMom_b angMom_c angMom_d =
|
||||
|
||||
match (angMom_b.tot, angMom_d.tot) with
|
||||
| (_,0) -> if angMom_b.tot = 0 then
|
||||
begin
|
||||
match vrr_v 0 angMom_a angMom_c with
|
||||
| Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
|
||||
| None -> 0.
|
||||
end
|
||||
vrr_v angMom_a angMom_c
|
||||
else
|
||||
hrr0_v angMom_a angMom_b angMom_c
|
||||
| (_,_) ->
|
||||
@ -568,8 +686,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
match xyz with
|
||||
| 0 -> Coordinate.get X cpq;
|
||||
| 1 -> Coordinate.get Y cpq;
|
||||
| 2 -> Coordinate.get Z cpq;
|
||||
| _ -> assert false
|
||||
| _ -> Coordinate.get Z cpq;
|
||||
)
|
||||
)
|
||||
)
|
||||
@ -578,6 +695,44 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
| Y -> result.(1)
|
||||
| Z -> result.(2)
|
||||
in
|
||||
let center_pa =
|
||||
let result =
|
||||
Array.init 3 (fun xyz ->
|
||||
Array.init np (fun ab ->
|
||||
let shell_ab = sp.(ab) in
|
||||
let cpa =
|
||||
shell_ab.ShellPair.center |- Contracted_shell.center shell_a
|
||||
in
|
||||
match xyz with
|
||||
| 0 -> Coordinate.get X cpa;
|
||||
| 1 -> Coordinate.get Y cpa;
|
||||
| _ -> Coordinate.get Z cpa;
|
||||
)
|
||||
)
|
||||
in function
|
||||
| X -> result.(0)
|
||||
| Y -> result.(1)
|
||||
| Z -> result.(2)
|
||||
in
|
||||
let center_qc =
|
||||
let result =
|
||||
Array.init 3 (fun xyz ->
|
||||
Array.init nq (fun cd ->
|
||||
let shell_cd = sq.(cd) in
|
||||
let cqc =
|
||||
shell_cd.ShellPair.center |- Contracted_shell.center shell_c
|
||||
in
|
||||
match xyz with
|
||||
| 0 -> Coordinate.get X cqc;
|
||||
| 1 -> Coordinate.get Y cqc;
|
||||
| _ -> Coordinate.get Z cqc;
|
||||
)
|
||||
)
|
||||
in function
|
||||
| X -> result.(0)
|
||||
| Y -> result.(1)
|
||||
| Z -> result.(2)
|
||||
in
|
||||
let zero_m_array =
|
||||
let result =
|
||||
Array.init (maxm+1) (fun _ ->
|
||||
@ -648,8 +803,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
if (np+nq> 24) then
|
||||
(
|
||||
let schwartz_p =
|
||||
let key = Zkey.of_powers (Zkey.Twelve
|
||||
(angMom_a, angMom_b, angMom_a, angMom_b) )
|
||||
let key = Zkey.of_powers_twelve
|
||||
angMom_a angMom_b angMom_a angMom_b
|
||||
in
|
||||
match schwartz_p with
|
||||
| None -> 1.
|
||||
@ -657,8 +812,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
in
|
||||
if schwartz_p < cutoff then raise NullQuartet;
|
||||
let schwartz_q =
|
||||
let key = Zkey.of_powers (Zkey.Twelve
|
||||
(angMom_c, angMom_d, angMom_c, angMom_d) )
|
||||
let key = Zkey.of_powers_twelve
|
||||
angMom_c angMom_d angMom_c angMom_d
|
||||
in
|
||||
match schwartz_q with
|
||||
| None -> 1.
|
||||
@ -673,7 +828,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
||||
(expo_b, expo_d)
|
||||
(expo_inv_p, expo_inv_q)
|
||||
(shell_p.ContractedShellPair.center_ab,
|
||||
shell_q.ContractedShellPair.center_ab, center_pq)
|
||||
shell_q.ContractedShellPair.center_ab, center_pq)
|
||||
(center_pa, center_qc)
|
||||
map_1d map_2d np nq
|
||||
in
|
||||
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)
|
||||
|
@ -47,6 +47,22 @@ type kind =
|
||||
| Nine of (Powers.t * Powers.t * Powers.t)
|
||||
| Twelve of (Powers.t * Powers.t * Powers.t * Powers.t)
|
||||
|
||||
let of_powers_three { x=a ; y=b ; z=c ; _ } = of_int a <+ b <+ c
|
||||
|
||||
let of_powers_six { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ } =
|
||||
of_int a << b << c << d << e << f
|
||||
|
||||
let of_powers_twelve { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ }
|
||||
{ x=g ; y=h ; z=i ; _ } { x=j ; y=k ; z=l ; _ } =
|
||||
of_int a << b << c << d << e << f
|
||||
<| g << h << i << j << k << l
|
||||
|
||||
let of_powers_nine { x=a ; y=b ; z=c ; _ } { x=d ; y=e ; z=f ; _ }
|
||||
{ x=g ; y=h ; z=i ; _ } =
|
||||
of_int a << b << c << d << e << f
|
||||
<| g << h << i
|
||||
|
||||
|
||||
let of_powers a =
|
||||
match a with
|
||||
| Three { x=a ; y=b ; z=c ; _ } -> of_int a <+ b <+ c
|
||||
|
@ -13,10 +13,8 @@ let speclist = [
|
||||
]
|
||||
|
||||
let run ~out =
|
||||
(*
|
||||
let gc = Gc.get () in
|
||||
Gc.set { gc with minor_heap_size=(262144 / 16) };
|
||||
*)
|
||||
Gc.set { gc with space_overhead = 1000 };
|
||||
let out_file =
|
||||
match out with
|
||||
| None -> raise (Invalid_argument "Output file should be specified with -o")
|
||||
|
Loading…
Reference in New Issue
Block a user