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Cleaning in ERI
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@ -32,7 +32,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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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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let empty = Array.make (maxm+1) 0. in
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let get_xyz angMom =
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match angMom with
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@ -57,12 +56,11 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let am = Powers.decr xyz angMom_a in
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let amxyz = Powers.get xyz am in
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if amxyz >= 0 then
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let f1 = expo_inv_p *. (Coordinate.get xyz center_pq)
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and f2 = expo_b *. expo_inv_p *. (Coordinate.get xyz center_ab)
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in
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let result = Array.create_float maxsze in
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if amxyz < 1 then
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if amxyz = 0 then
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begin
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let v1 =
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vrr0 am
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@ -85,8 +83,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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result.(maxm) <- f3 *. v3.(maxm)
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end;
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result
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else
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empty
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in Zmap.add map_1d key result;
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result
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@ -102,12 +98,12 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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try Zmap.find map_2d key with
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| Not_found ->
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let result =
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(* Invariant : angMom_c.tot > 0 so cm.tot >= 0 *)
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let xyz = get_xyz angMom_c in
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let cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let axyz = Powers.get xyz angMom_a in
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if cmxyz >= 0 then
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let f1 =
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-. expo_d *. expo_inv_q *. (Coordinate.get xyz center_cd)
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and f2 =
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@ -143,7 +139,7 @@ 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 && cmxyz >= 0 then
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if axyz > 0 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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@ -158,12 +154,28 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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done
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end;
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result
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else
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empty
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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
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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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try Zmap.find map_2d 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 cm = Powers.decr xyz angMom_c in
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let cmxyz = Powers.get xyz cm in
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let axyz = Powers.get xyz angMom_a in
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*)
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@ -35,7 +35,7 @@ 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 =
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match angMom_a.tot with
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| 0 -> Some zero_m_array.(m)
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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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in
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@ -45,33 +45,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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let result =
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let xyz = get_xyz angMom_a in
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let am = Powers.decr xyz angMom_a in
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let amxyz = Powers.get xyz am in
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if amxyz >= 0 then
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begin
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let cab = Coordinate.get xyz center_ab in
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let v1_top, p1_top =
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if abs_float cab < cutoff then
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None,
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vrr0_v (m+1) am
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else
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vrr0_v m am, vrr0_v (m+1) am
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in
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let v1_top2, p1_top2 =
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if amxyz < 1 then None, None else
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let amm = Powers.decr xyz am in
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vrr0_v m amm, vrr0_v (m+1) amm
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in
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let p0 = vrr0_v (m+1) am in
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let result = Array.make_matrix np nq 0. in
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let p0 =
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match p1_top with
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| Some p1_top -> p1_top
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| _ -> assert false
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in
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begin
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match v1_top with
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| None -> ()
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| Some v0 ->
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if abs_float cab >= cutoff then
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let v0 = vrr0_v m am in
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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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@ -93,18 +73,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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) p0_l ) result
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else
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begin
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2
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| None -> assert false
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in
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let amm = Powers.decr xyz am in
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let v1 = vrr0_v m amm in
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let v2 = vrr0_v (m+1) amm in
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let amxyz = float_of_int amxyz in
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Array.iteri (fun l result_l ->
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let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
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let f = 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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@ -118,10 +92,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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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else
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None
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result
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in
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Zmap.add map_1d.(m) key result;
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result
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@ -129,7 +100,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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and vrr_v m angMom_a angMom_c =
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match (angMom_a.tot, angMom_c.tot) with
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| (i,0) -> vrr0_v m angMom_a
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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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