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Anthony Scemama 2018-02-02 22:43:56 +01:00
parent 3258a2d093
commit c8c793db9a
2 changed files with 71 additions and 82 deletions
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108
Basis/TwoElectronRR.ml
View File

@ -16,7 +16,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
map_1d map_2d
=
(* 2_011_273 *) let totAngMom_a = Angular_momentum.to_int totAngMom_a
let totAngMom_a = Angular_momentum.to_int totAngMom_a
and totAngMom_b = Angular_momentum.to_int totAngMom_b
and totAngMom_c = Angular_momentum.to_int totAngMom_c
and totAngMom_d = Angular_momentum.to_int totAngMom_d
@ -39,27 +39,28 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a =
(* 1_137_164 *)
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
| 0 -> (* 66_288 *) zero_m_array
| 0 -> zero_m_array
| _ ->
(* 1_070_876 *) let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
in
let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Three angMom_a) in
try Zmap.find map_1d key with
| Not_found ->
let result =
let am, amm, amxyz, xyz =
match angMom_a with
| (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0
| (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1
| (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2
let x, y, z = angMom_a in
if (z > 0) then
(x,y,z-1),(x,y,z-2), z-1, 2
else if (y > 0) then
(x,y-1,0),(x,y-2,0), y-1, 1
else
(x-1,0,0),(x-2,0,0), x-1, 0
in
if amxyz < 0 then empty else
let v1 =
@ -70,14 +71,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
in
if amxyz < 1 then
Array.init maxsze (fun m ->
(* 544_860 *) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
else
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
let v3 =
vrr0 amm (totAngMom_a-2)
in
Array.init maxsze (fun m ->
(* 484_257 *) (if m = maxm then 0. else
(if m = maxm then 0. else
(f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
+. f3 *. (v3.(m) +. if m = maxm then 0. else
expo_inv_p *. v3.(m+1))
@ -88,7 +89,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
(* 11_580_843 *)
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
@ -98,10 +98,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
end;
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) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
| (_,_) ->
(* 10_621_214 *) let maxsze = maxm+1 in
let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
try Zmap.find map_2d key with
@ -110,22 +109,21 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let am, cm, cmm, axyz, cxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with
| (_,0,0) -> (* 321_984 *)
(angMom_ax-1, angMom_ay, angMom_az),
(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
if (angMom_cz > 0) then
(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
else if (angMom_cy > 0) then
(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
else
(angMom_ax-1, angMom_ay, angMom_az),
(angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx, 0
in
if cxyz < 1 then empty else
let f1 =
@ -140,7 +138,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
vrr angMom_a cm totAngMom_a (totAngMom_c-1)
in
Array.init maxsze (fun m ->
(* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
in
let result =
if cxyz < 2 then result else
@ -152,7 +150,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let v3 =
vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
in
Array.init maxsze (fun m -> (* 7_322_025 *) result.(m) +.
Array.init maxsze (fun m -> result.(m) +.
f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
)
in
@ -166,7 +164,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
vrr am cm (totAngMom_a-1) (totAngMom_c-1)
in
Array.init (maxsze) (fun m ->
(* 7_963_213 *) result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
in
result
in Zmap.add map_2d key result;
@ -180,7 +178,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
and hrr0 angMom_a angMom_b angMom_c
totAngMom_a totAngMom_b totAngMom_c =
(* 8_448_486 *)
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a
@ -194,15 +191,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
end;
match totAngMom_b with
| 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
| 0 -> (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
| 1 ->
let angMom_ax, angMom_ay, angMom_az = angMom_a in
(* 5_045_008 *)
let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
| _ -> (angMom_ax+1,angMom_ay,angMom_az), 0
in
let v1 =
vrr ap angMom_c (totAngMom_a+1) totAngMom_c
@ -218,12 +214,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
| _ ->
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b in
(* 3_403_478 *)
let bxyz, xyz =
match angMom_b with
| (1,_,_) -> angMom_bx, 0
| (_,_,1) -> angMom_bz, 2
| (_,1,_) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
| _ -> angMom_bx, 0
in
if (bxyz < 1) then 0. else
let ap, bm =
@ -247,7 +242,6 @@ let hvrr_two_e (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 =
(* 7_738_602 *)
if debug then
begin
let angMom_ax, angMom_ay, angMom_az = angMom_a in
@ -263,19 +257,18 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
end;
match (totAngMom_b, totAngMom_d) with
| (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then
| (_,0) -> if (totAngMom_b = 0) then
(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
| (_,_) ->
(* 4_130_325 *)
let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
let cp, dm, xyz =
match angMom_d with
| (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
| (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in
let h1 =
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
@ -300,7 +293,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
(* 12850 *) let shell_a = shell_p.(0).Shell_pair.shell_a
let shell_a = shell_p.(0).Shell_pair.shell_a
and shell_b = shell_p.(0).Shell_pair.shell_b
and shell_c = shell_q.(0).Shell_pair.shell_a
and shell_d = shell_q.(0).Shell_pair.shell_b
@ -355,18 +348,18 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with
| Angular_momentum.(S,S,S,S) ->
(* 14_700 *) let integral =
let integral =
zero_m_array.(0)
in
contracted_class.(0) <- contracted_class.(0) +. coef_prod *. integral
| _ ->
(* 15_577 *) let d = shell_q.(cd).Shell_pair.j in
let d = shell_q.(cd).Shell_pair.j in
let map_1d = Zmap.create (4*maxm) in
let map_2d = Zmap.create (Array.length class_indices) in
let norm_coef_scale_q = shell_q.(cd).Shell_pair.norm_coef_scale in
let norm_coef_scale =
Array.map (fun v1 ->
(* 165_245 *) Array.map (fun v2 -> (* 2_011_273 *) v1 *. v2) norm_coef_scale_q
Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q
) norm_coef_scale_p
|> Array.to_list
|> Array.concat
@ -374,7 +367,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Compute the integral class from the primitive shell quartet *)
class_indices
|> Array.iteri (fun i key ->
(* 2_011_273 *) let a = Zkey.to_int_array Zkey.Kind_12 key in
let a = Zkey.to_int_array Zkey.Kind_12 key in
let (angMomA,angMomB,angMomC,angMomD) =
( [| a.(0) ; a.(1) ; a.(2) |],
[| a.(3) ; a.(4) ; a.(5) |],
@ -412,7 +405,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
*)
let norm = norm_coef_scale.(i) in
let coef_prod = coef_prod *. norm in
let integral =
@ -436,7 +428,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let result =
Zmap.create (Array.length contracted_class)
in
Array.iteri (fun i key -> (* 1_929_480 *) Zmap.add result key contracted_class.(i)) class_indices;
Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
result
@ -444,7 +436,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
(* 0 *) let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b
let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b
and shell_q = Shell_pair.create_array ~cutoff shell_c shell_d
in
contracted_class_shell_pairs ~zero_m shell_p shell_q

45
Basis/TwoElectronRRVectorized.ml
View File

@ -55,9 +55,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let result =
let am, amm, amxyz, xyz =
match angMom_a with
| (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0
| (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1
| (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2
| (x,0,0) -> (x-1,0,0),(x-2,0,0), x-1, 0
| (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1
| (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
in
if amxyz < 0 then empty else
let v1 =
@ -105,22 +105,21 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let am, cm, cmm, axyz, cxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match angMom_c with
| (_,0,0) -> (* 321_984 *)
(angMom_ax-1, angMom_ay, angMom_az),
(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 *)
if (angMom_cz > 0) then
(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
else if (angMom_cy > 0) then
(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
else
(angMom_ax-1, angMom_ay, angMom_az),
(angMom_cx-1, angMom_cy, angMom_cz),
(angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx, 0
in
if cxyz < 1 then empty else
let f1 =
@ -201,12 +200,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
end
| 1 ->
let angMom_ax, angMom_ay, angMom_az = angMom_a in
(* 5_045_008 *)
let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
| (_,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
in
let f = Coordinate.coord center_ab xyz in
let v1 =
@ -220,12 +218,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| _ ->
let angMom_ax, angMom_ay, angMom_az = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b in
(* 3_403_478 *)
let bxyz, xyz =
match angMom_b with
| (1,_,_) -> angMom_bx, 0
| (_,_,1) -> angMom_bz, 2
| (_,1,_) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
| (_,_,_) -> angMom_bx, 0
in
if (bxyz < 1) then empty else
let ap, bm =
@ -257,9 +254,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
let cp, dm, xyz =
match angMom_d with
| (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
| (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in
let h1 =
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)