LCPQ/QCaml
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vrr0 OK

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This commit is contained in:
Anthony Scemama 2018-02-03 17:11:26 +01:00
parent 8993c168d6
commit 6c6bcb462f
3 changed files with 110 additions and 152 deletions
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77
Basis/ERI.ml
View File

@ -13,6 +13,7 @@ open Bigarray
norm_pq_sq : square of the distance between the centers of $\phi_p$
and $\phi_q$
*)
let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
let exp_pq = 1. /. expo_pq_inv in
let t = norm_pq_sq *. exp_pq in
@ -72,7 +73,10 @@ let to_file ~filename basis =
(* Pre-compute all shell pairs *)
let shell_pairs =
Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
(*
Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis
*)
Shell_pair.create_array shell_a shell_b) (basis) ) basis
in
Printf.printf "%d shells\n" (Array.length basis);
@ -117,25 +121,40 @@ let to_file ~filename basis =
for i=0 to (Array.length basis) - 1 do
print_int basis.(i).Contracted_shell.indice ; print_newline ();
(*
for j=0 to i do
*)
for j=0 to (Array.length basis) - 1 do
(*
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
*)
try
(*
if (schwartz_p_max < cutoff) then raise NullIntegral;
*)
let
shell_p = shell_pairs.(i).(j)
in
(*
for k=0 to i do
for l=0 to k do
*)
for k=0 to (Array.length basis) - 1 do
for l=0 to (Array.length basis) - 1 do
(*
let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
*)
try
(*
if schwartz_p_max *. schwartz_q_max < cutoff2 then
raise NullIntegral;
*)
let
shell_q = shell_pairs.(k).(l)
in
let swap =
let swap =
Array.length shell_q < Array.length shell_p
in
@ -143,14 +162,26 @@ let to_file ~filename basis =
let cls =
if swap then
if Array.length shell_p < 2 then
(*
contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
*)
contracted_class_shell_pairs shell_q shell_p
else
(*
contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
*)
contracted_class_shell_pairs_vec shell_q shell_p
else
if Array.length shell_q < 2 then
(*
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
*)
contracted_class_shell_pairs shell_p shell_q
else
(*
contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
*)
contracted_class_shell_pairs_vec shell_p shell_q
in
(* Write the data in the output file *)
@ -175,9 +206,18 @@ let to_file ~filename basis =
let value =
Zmap.find cls key
in
eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
(*
eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value;
eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value;
eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value;
eri_array.{(k_c-1),(i_c-1),(l_c-1),(j_c-1)} <- value;
eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value;
eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value;
eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value;
*)
if (abs_float value > cutoff) then
(inn := !inn + 1;
eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
)
else
out := !out + 1;
@ -195,31 +235,16 @@ let to_file ~filename basis =
Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
(* Print ERIs *)
for i=0 to (Array.length basis) - 1 do
print_int basis.(i).Contracted_shell.indice ; print_newline ();
for j=0 to i do
for k=0 to i do
for l=0 to k do
(* Write the data in the output file *)
Array.iteri (fun i_c _ ->
let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in
Array.iteri (fun j_c _ ->
let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in
Array.iteri (fun k_c _ ->
let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in
Array.iteri (fun l_c _ ->
let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in
let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
if (value <> 0.) then
Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
i_c k_c j_c l_c value;
) basis.(l).Contracted_shell.powers
) basis.(k).Contracted_shell.powers
) basis.(j).Contracted_shell.powers
) basis.(i).Contracted_shell.powers;
done;
done;
for i_c=1 to (Genarray.nth_dim eri_array 0) do
for j_c=1 to (Genarray.nth_dim eri_array 2) do
for k_c=1 to (Genarray.nth_dim eri_array 1) do
for l_c=1 to (Genarray.nth_dim eri_array 3) do
let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
if (abs_float value > cutoff) then
Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value;
done;
done;
done;
done;
Printf.printf "In: %d Out:%d\n" !inn !out ;
close_out oc

153
Basis/TwoElectronRR.ml
View File

@ -2,7 +2,6 @@ open Util
open Constants
let cutoff2 = cutoff *. cutoff
let debug = false
exception NullQuartet
@ -24,27 +23,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
let empty = Array.make (maxm+1) 0.
in
if debug then begin
Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
Printf.printf "%d %d %d\n" angMom_a.(0) angMom_a.(1) angMom_a.(2) ;
Printf.printf "%d %d %d\n" angMom_b.(0) angMom_b.(1) angMom_b.(2) ;
Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(2) ;
Printf.printf "%d %d %d\n" angMom_d.(0) angMom_d.(1) angMom_d.(2) ;
Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
end
expo_inv_p expo_inv_q
(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
(Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2)
(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2);
(** 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
| _ ->
@ -89,45 +71,30 @@ 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
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
| (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.(0),angMom_a.(1),angMom_a.(2)) totAngMom_a else zero_m_array
| (_,_) ->
(* 10_621_214 *) let maxsze = maxm+1 in
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
let key = Zkey.of_int_tuple (Zkey.Six
((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
| Not_found ->
let result =
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
let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in
let xyz =
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
| [|_;0;0|] -> (* 321_984 *) 0
| [|_;_;0|] -> (* 612_002 *) 1
| _ -> (* 1_067_324 *) 2
in
if cxyz < 1 then empty else
cm.(xyz) <- cm.(xyz) - 1;
if cm.(xyz) < 0 then empty else
let f1 =
-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
in
@ -143,12 +110,14 @@ 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)) )
in
let result =
if cxyz < 2 then result else
if cm.(xyz) < 1 then result else
let f3 =
(float_of_int (cxyz-1)) *. expo_inv_q *. 0.5
(float_of_int cm.(xyz)) *. expo_inv_q *. 0.5
in
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 =
vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
in
@ -157,9 +126,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
)
in
let result =
if axyz < 1 || cxyz < 1 then result else
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
am.(xyz) <- am.(xyz) - 1;
if am.(xyz) lor cm.(xyz) < 0 then result else
let f5 =
(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
(float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5
in
if (abs_float f5 < cutoff) then result else
let v5 =
@ -181,29 +152,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
totAngMom_a totAngMom_b totAngMom_c =
(* 8_448_486 *)
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
| 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+1,angMom_az), 1
| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
in
(* 5_045_008 *) let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
ap.(xyz) <- ap.(xyz) + 1;
let v1 =
vrr ap angMom_c (totAngMom_a+1) totAngMom_c
in
@ -216,22 +171,17 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
in
v1.(0) +. f2 *. v2.(0)
| _ ->
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_by, 1
| (_,_,_) -> angMom_bz, 2
(* 3_403_478 *) let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =
match angMom_b with
| [|_;0;0|] -> (* 677_315 *) 0
| [|_;_;0|] -> (* 1_136_646 *) 1
| _ -> (* 1_589_517 *) 2
in
if (bxyz < 1) then 0. else
let ap, bm =
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
ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1;
if (bm.(xyz) < 0) then 0. else
let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in
@ -248,19 +198,6 @@ let hvrr_two_e (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
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
| (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then
@ -268,15 +205,16 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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 =
(* 4_130_325 *) let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
and 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|] -> (* 1_524_451 *) 0
| [|_;_;0|] -> (* 1_302_937 *) 1
| _ -> (* 1_302_937 *) 2
in
cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1;
let h1 =
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
in
@ -288,12 +226,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
h1 +. f2 *. h2
in
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
hrr angMom_a angMom_b angMom_c angMom_d 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) |]
and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and xyz =
match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with
| (0,0,_) -> 2
| (0,_,_) -> 1
| _ -> 0
match angMom_a with
| [|0;0;_|] -> 2
| [|0;_;_|] -> 1
| _ -> 0
in
am.(xyz) <- am.(xyz) - 1;
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 cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
and xyz =
match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with
| (0,0,_) -> 2
| (0,_,_) -> 1
| _ -> 0
match angMom_c with
| [|0;0;_|] -> 2
| [|0;_;_|] -> 1
| _ -> 0
in
am.(xyz) <- am.(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) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =
match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with
| (0,0,_) -> 2
| (0,_,_) -> 1
| _ -> 0
match angMom_b with
| [|0;0;_|] -> 2
| [|0;_;_|] -> 1
| _ -> 0
in
ap.(xyz) <- ap.(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) |]
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
and xyz =
match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with
| (0,0,_) -> 2
| (0,_,_) -> 1
| _ -> 0
match angMom_d with
| [|0;0;_|] -> 2
| [|0;_;_|] -> 1
| _ -> 0
in
cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1;