LCPQ/QCaml
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Introducing tuples

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This commit is contained in:
Anthony Scemama 2018-02-02 10:49:40 +01:00
parent b4ab7c39bd
commit 8993c168d6
2 changed files with 124 additions and 79 deletions
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171
Basis/TwoElectronRR.ml
View File

@ -39,41 +39,40 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a = let rec vrr0 angMom_a totAngMom_a =
(* 1_137_164 *) if debug then (* 1_137_164 *)
Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a angMom_a.(0) angMom_a.(1) angMom_a.(2); if debug then
begin
let (x,y,z) = angMom_a in
Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
end;
match totAngMom_a with match totAngMom_a with
| 0 -> (* 66_288 *) zero_m_array | 0 -> (* 66_288 *) zero_m_array
| _ -> | _ ->
(* 1_070_876 *) let maxsze = maxm+1 in (* 1_070_876 *) let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Three let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
in in
try Zmap.find map_1d key with try Zmap.find map_1d key with
| Not_found -> | Not_found ->
let result = let result =
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in let am, amm, amxyz, xyz =
let xyz =
match angMom_a with match angMom_a with
| [|_;0;0|] -> (* 28_336 *) 0 | (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0
| [|_;_;0|] -> (* 52_221 *) 1 | (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1
| _ -> (* 87_215 *) 2 | (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2
in in
am.(xyz) <- am.(xyz) - 1; if amxyz < 0 then empty else
if am.(xyz) < 0 then empty else
let v1 = let v1 =
vrr0 am (totAngMom_a-1) vrr0 am (totAngMom_a-1)
in in
let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz) let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz)
and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in in
if am.(xyz) < 1 then if amxyz < 1 then
Array.init maxsze (fun m -> Array.init maxsze (fun m ->
(* 544_860 *) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) (* 544_860 *) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
else else
let f3 = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
let amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
let () = amm.(xyz) <- amm.(xyz) - 2 in
let v3 = let v3 =
vrr0 amm (totAngMom_a-2) vrr0 amm (totAngMom_a-2)
in in
@ -89,32 +88,46 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and vrr angMom_a angMom_c totAngMom_a totAngMom_c = and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
(* 11_580_843 *) if debug then (* 11_580_843 *)
Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2); if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c
angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz
end;
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array | (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
| (_,_) -> | (_,_) ->
(* 10_621_214 *) let maxsze = maxm+1 in (* 10_621_214 *) let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Six let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
in
try Zmap.find map_2d key with try Zmap.find map_2d key with
| Not_found -> | Not_found ->
let result = let result =
let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in let am, cm, cmm, axyz, cxyz, xyz =
let xyz = let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with match angMom_c with
| [|_;0;0|] -> (* 321_984 *) 0 | (_,0,0) -> (* 321_984 *)
| [|_;_;0|] -> (* 612_002 *) 1 (angMom_ax-1, angMom_ay, angMom_az),
| _ -> (* 1_067_324 *) 2 (angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx, 0
| (_,_,0) -> (* 612_002 *)
(angMom_ax, angMom_ay-1, angMom_az),
(angMom_cx, angMom_cy-1, angMom_cz),
(angMom_cx, angMom_cy-2, angMom_cz),
angMom_ay,angMom_cy, 1
| _ -> (* 1_067_324 *)
(angMom_ax, angMom_ay, angMom_az-1),
(angMom_cx, angMom_cy, angMom_cz-1),
(angMom_cx, angMom_cy, angMom_cz-2),
angMom_az,angMom_cz, 2
in in
cm.(xyz) <- cm.(xyz) - 1; if cxyz < 1 then empty else
if cm.(xyz) < 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
@ -130,14 +143,12 @@ 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 cm.(xyz) < 1 then result else if cxyz < 2 then result else
let f3 = let f3 =
(float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 (float_of_int (cxyz-1)) *. 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
( (
let cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in
cmm.(xyz) <- cmm.(xyz) - 2;
let v3 = let v3 =
vrr angMom_a cmm totAngMom_a (totAngMom_c-2) vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
in in
@ -146,11 +157,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
) )
in in
let result = let result =
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in if axyz < 1 || cxyz < 1 then result else
am.(xyz) <- am.(xyz) - 1;
if am.(xyz) lor cm.(xyz) < 0 then result else
let f5 = let f5 =
(float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 (float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
in in
if (abs_float f5 < cutoff) then result else if (abs_float f5 < cutoff) then result else
let v5 = let v5 =
@ -171,15 +180,30 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and hrr0 angMom_a angMom_b angMom_c and hrr0 angMom_a angMom_b angMom_c
totAngMom_a totAngMom_b totAngMom_c = totAngMom_a totAngMom_b totAngMom_c =
(* 8_448_486 *) if debug then (* 8_448_486 *)
Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n" totAngMom_a totAngMom_b totAngMom_c 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); if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
end;
match totAngMom_b with match totAngMom_b with
| 0 -> (* 0 *) (vrr angMom_a angMom_c 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 angMom_c (totAngMom_a+1) totAngMom_c vrr ap angMom_c (totAngMom_a+1) totAngMom_c
in in
@ -192,17 +216,22 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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 | (1,_,_) -> angMom_bx, 0
| _ -> (* 1_589_517 *) 2 | (_,1,_) -> 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
@ -218,8 +247,20 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and hrr angMom_a angMom_b angMom_c angMom_d and hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d = totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
(* 7_738_602 *) if debug then (* 7_738_602 *)
Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d 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); if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
let angMom_bx, angMom_by, angMom_bz = angMom_b in
let angMom_cx, angMom_cy, angMom_cz = angMom_c in
let angMom_dx, angMom_dy, angMom_dz = angMom_d in
Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n"
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
angMom_ax angMom_ay angMom_az
angMom_bx angMom_by angMom_bz
angMom_cx angMom_cy angMom_cz
angMom_dx angMom_dy angMom_dz
end;
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
@ -227,16 +268,15 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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
@ -248,7 +288,12 @@ 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;