LCPQ/QCaml
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Fixed

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This commit is contained in:
Anthony Scemama 2018-02-03 18:15:28 +01:00
parent 6c59ebfd05
commit d227f5929a
2 changed files with 64 additions and 50 deletions
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82
Basis/TwoElectronRR.ml
View File

@ -82,7 +82,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
try Zmap.find map_2d key with try Zmap.find map_2d key with
| Not_found -> | Not_found ->
let result = let result =
let am, cm, cmm, axyz, cxyz, xyz = let am, cm, cmm, axyz, cmxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with match angMom_c with
@ -90,19 +90,19 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(angMom_ax-1, angMom_ay, angMom_az), (angMom_ax-1, angMom_ay, angMom_az),
(angMom_cx-1, angMom_cy, angMom_cz), (angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz), (angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx, 0 angMom_ax,angMom_cx-1, 0
| (_,_,0) -> (* 612_002 *) | (_,_,0) -> (* 612_002 *)
(angMom_ax, angMom_ay-1, angMom_az), (angMom_ax, angMom_ay-1, angMom_az),
(angMom_cx, angMom_cy-1, angMom_cz), (angMom_cx, angMom_cy-1, angMom_cz),
(angMom_cx, angMom_cy-2, angMom_cz), (angMom_cx, angMom_cy-2, angMom_cz),
angMom_ay,angMom_cy, 1 angMom_ay,angMom_cy-1, 1
| _ -> (* 1_067_324 *) | _ -> (* 1_067_324 *)
(angMom_ax, angMom_ay, angMom_az-1), (angMom_ax, angMom_ay, angMom_az-1),
(angMom_cx, angMom_cy, angMom_cz-1), (angMom_cx, angMom_cy, angMom_cz-1),
(angMom_cx, angMom_cy, angMom_cz-2), (angMom_cx, angMom_cy, angMom_cz-2),
angMom_az,angMom_cz, 2 angMom_az,angMom_cz-1, 2
in in
if cxyz < 1 then empty else if cmxyz < 0 then empty else
let f1 = let f1 =
-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) -. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
in in
@ -118,9 +118,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) ) (* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
in in
let result = let result =
if cxyz < 2 then result else if cmxyz < 1 then result else
let f3 = let f3 =
(float_of_int (cxyz-1)) *. expo_inv_q *. 0.5 (float_of_int cmxyz) *. expo_inv_q *. 0.5
in in
if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
( (
@ -132,7 +132,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
) )
in in
let result = let result =
if axyz < 1 || cxyz < 1 then result else if (axyz < 1) || (cmxyz < 0) then result else
let f5 = let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5 (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in in
@ -158,34 +158,44 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(* 8_448_486 *) (* 8_448_486 *)
match totAngMom_b with match totAngMom_b with
| 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) | 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
| 1 -> | 1 ->
(* 5_045_008 *) let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in let angMom_ax, angMom_ay, angMom_az = angMom_a in
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in (* 5_045_008 *)
ap.(xyz) <- ap.(xyz) + 1; let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
in
let v1 = let v1 =
vrr (ap.(0),ap.(1),ap.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) (totAngMom_a+1) totAngMom_c vrr ap angMom_c (totAngMom_a+1) totAngMom_c
in in
let f2 = let f2 =
(Coordinate.coord center_ab xyz) (Coordinate.coord center_ab xyz)
in in
if (abs_float f2 < cutoff) then v1.(0) else if (abs_float f2 < cutoff) then v1.(0) else
let v2 = let v2 =
vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c vrr angMom_a angMom_c totAngMom_a totAngMom_c
in in
v1.(0) +. f2 *. v2.(0) v1.(0) +. f2 *. v2.(0)
| _ -> | _ ->
(* 3_403_478 *) let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let angMom_ax, angMom_ay, angMom_az = angMom_a
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] and angMom_bx, angMom_by, angMom_bz = angMom_b in
and xyz = (* 3_403_478 *)
match angMom_b with let bxyz, xyz =
| [|_;0;0|] -> (* 677_315 *) 0 match angMom_b with
| [|_;_;0|] -> (* 1_136_646 *) 1 | (_,0,0) -> angMom_bx, 0
| _ -> (* 1_589_517 *) 2 | (_,_,0) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
in in
ap.(xyz) <- ap.(xyz) + 1; if (bxyz < 1) then 0. else
bm.(xyz) <- bm.(xyz) - 1; let ap, bm =
if (bm.(xyz) < 0) then 0. else match xyz with
| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
in
let h1 = let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in in
@ -205,20 +215,19 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
match (totAngMom_b, totAngMom_d) with match (totAngMom_b, totAngMom_d) with
| (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then | (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then
(vrr (angMom_a.(0) ,angMom_a.(1) ,angMom_a.(2)) (angMom_c.(0) ,angMom_c.(1) ,angMom_c.(2)) totAngMom_a totAngMom_c).(0) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
else else
hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) -> | (_,_) ->
(* 4_130_325 *) let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] (* 4_130_325 *)
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |] let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
and xyz = and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
let cp, dm, xyz =
match angMom_d with match angMom_d with
| [|_;0;0|] -> (* 1_524_451 *) 0 | (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| [|_;_;0|] -> (* 1_302_937 *) 1 | (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (* 1_302_937 *) 2 | _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in in
cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1;
let h1 = let h1 =
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
in in
@ -230,7 +239,12 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
h1 +. f2 *. h2 h1 +. f2 *. h2
in in
hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d hrr
(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

32
Basis/TwoElectronRRVectorized.ml
View File

@ -53,10 +53,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and xyz = and xyz =
match angMom_a with match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with
| [|0;0;_|] -> 2 | (0,0,_) -> 2
| [|0;_;_|] -> 1 | (0,_,_) -> 1
| _ -> 0 | _ -> 0
in in
am.(xyz) <- am.(xyz) - 1; am.(xyz) <- am.(xyz) - 1;
amm.(xyz) <- amm.(xyz) - 2; amm.(xyz) <- amm.(xyz) - 2;
@ -112,10 +112,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and xyz = and xyz =
match angMom_c with match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with
| [|0;0;_|] -> 2 | (0,0,_) -> 2
| [|0;_;_|] -> 1 | (0,_,_) -> 1
| _ -> 0 | _ -> 0
in in
am.(xyz) <- am.(xyz) - 1; am.(xyz) <- am.(xyz) - 1;
cm.(xyz) <- cm.(xyz) - 1; cm.(xyz) <- cm.(xyz) - 1;
@ -217,10 +217,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz = and xyz =
match angMom_b with match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with
| [|0;0;_|] -> 2 | (0,0,_) -> 2
| [|0;_;_|] -> 1 | (0,_,_) -> 1
| _ -> 0 | _ -> 0
in in
ap.(xyz) <- ap.(xyz) + 1; ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1; bm.(xyz) <- bm.(xyz) - 1;
@ -244,10 +244,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |] and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
and xyz = and xyz =
match angMom_d with match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with
| [|0;0;_|] -> 2 | (0,0,_) -> 2
| [|0;_;_|] -> 1 | (0,_,_) -> 1
| _ -> 0 | _ -> 0
in in
cp.(xyz) <- cp.(xyz) + 1; cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1; dm.(xyz) <- dm.(xyz) - 1;