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Fixed
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@ -82,7 +82,7 @@ let 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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let am, cm, cmm, axyz, cxyz, xyz =
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let am, cm, cmm, axyz, cmxyz, 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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@ -90,19 +90,19 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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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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angMom_ax,angMom_cx-1, 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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angMom_ay,angMom_cy-1, 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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angMom_az,angMom_cz-1, 2
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in
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if cxyz < 1 then empty else
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if cmxyz < 0 then empty else
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let f1 =
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-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
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in
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@ -118,9 +118,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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(* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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in
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let result =
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if cxyz < 2 then result else
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if cmxyz < 1 then result else
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let f3 =
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(float_of_int (cxyz-1)) *. expo_inv_q *. 0.5
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(float_of_int cmxyz) *. expo_inv_q *. 0.5
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in
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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(
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@ -132,7 +132,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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)
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in
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let result =
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if axyz < 1 || cxyz < 1 then result else
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if (axyz < 1) || (cmxyz < 0) then result else
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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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@ -158,34 +158,44 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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(* 8_448_486 *)
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match totAngMom_b with
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| 0 -> (* 0 *) (vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c).(0)
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| 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
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| 1 ->
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(* 5_045_008 *) 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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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 v1 =
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vrr (ap.(0),ap.(1),ap.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) (totAngMom_a+1) totAngMom_c
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vrr ap angMom_c (totAngMom_a+1) totAngMom_c
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in
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let f2 =
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(Coordinate.coord center_ab xyz)
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in
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if (abs_float f2 < cutoff) then v1.(0) else
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let v2 =
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vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c
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vrr angMom_a angMom_c totAngMom_a totAngMom_c
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in
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v1.(0) +. f2 *. v2.(0)
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| _ ->
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(* 3_403_478 *) 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 with
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| [|_;0;0|] -> (* 677_315 *) 0
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| [|_;_;0|] -> (* 1_136_646 *) 1
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| _ -> (* 1_589_517 *) 2
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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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| (_,0,0) -> angMom_bx, 0
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| (_,_,0) -> 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 0. else
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if (bxyz < 1) then 0. 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 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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in
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@ -205,20 +215,19 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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match (totAngMom_b, totAngMom_d) with
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| (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then
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(vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c).(0)
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(vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
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else
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hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
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| (_,_) ->
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(* 4_130_325 *) 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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(* 4_130_325 *)
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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 *) 0
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| [|_;_;0|] -> (* 1_302_937 *) 1
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| _ -> (* 1_302_937 *) 2
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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;
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dm.(xyz) <- dm.(xyz) - 1;
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let h1 =
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hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
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in
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@ -230,7 +239,12 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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h1 +. f2 *. h2
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in
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hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d
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hrr
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(angMom_a.(0),angMom_a.(1),angMom_a.(2))
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(angMom_b.(0),angMom_b.(1),angMom_b.(2))
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(angMom_c.(0),angMom_c.(1),angMom_c.(2))
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(angMom_d.(0),angMom_d.(1),angMom_d.(2))
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d
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@ -53,10 +53,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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 with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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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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@ -112,10 +112,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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 with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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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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@ -217,10 +217,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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 with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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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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in
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ap.(xyz) <- ap.(xyz) + 1;
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bm.(xyz) <- bm.(xyz) - 1;
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@ -244,10 +244,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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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 with
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| [|0;0;_|] -> 2
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| [|0;_;_|] -> 1
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| _ -> 0
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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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in
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cp.(xyz) <- cp.(xyz) + 1;
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dm.(xyz) <- dm.(xyz) - 1;
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