LCPQ/QCaml
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Introducing monocentric

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This commit is contained in:
Anthony Scemama 2018-02-03 16:41:29 +01:00
parent c8c793db9a
commit 45361068a2
4 changed files with 77 additions and 71 deletions
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25
Basis/ERI.ml
View File

@ -196,28 +196,13 @@ let to_file ~filename basis =
Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0); Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
(* Print ERIs *) (* Print ERIs *)
for i=0 to (Array.length basis) - 1 do for i_c=1 to (Genarray.nth_dim eri_array 0) do
print_int basis.(i).Contracted_shell.indice ; print_newline (); for j_c=1 to (Genarray.nth_dim eri_array 2) do
for j=0 to i do for k_c=1 to (Genarray.nth_dim eri_array 1) do
for k=0 to i do for l_c=1 to (Genarray.nth_dim eri_array 3) 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 let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
if (value <> 0.) then if (value <> 0.) then
Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n" Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value;
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;
done; done;
done; done;

6
Basis/Shell_pair.ml
View File

@ -15,6 +15,7 @@ type t = {
j : int; j : int;
shell_a : Contracted_shell.t; shell_a : Contracted_shell.t;
shell_b : Contracted_shell.t; shell_b : Contracted_shell.t;
monocentric : bool
} }
exception Null_contribution exception Null_contribution
@ -86,7 +87,10 @@ let create_array ?cutoff p_a p_b =
let center_a = let center_a =
Coordinate.(center |- Contracted_shell.center p_a) Coordinate.(center |- Contracted_shell.center p_a)
in in
Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_coef ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq ; norm_coef_scale } let monocentric =
Contracted_shell.center p_a = Contracted_shell.center p_b
in
Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_coef ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq ; norm_coef_scale ; monocentric }
with with
| Null_contribution -> None | Null_contribution -> None
) )

35
Basis/TwoElectronRR.ml
View File

@ -31,11 +31,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(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 "%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 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 expo_inv_p expo_inv_q
(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2) (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_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); (Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2)
end;
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0 angMom_a totAngMom_a = let rec vrr0 angMom_a totAngMom_a =
@ -54,13 +54,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
| Not_found -> | Not_found ->
let result = let result =
let am, amm, amxyz, xyz = let am, amm, amxyz, xyz =
let x, y, z = angMom_a in match angMom_a with
if (z > 0) then | (x,0,0) -> (x-1,0,0),(x-2,0,0), x-1, 0
(x,y,z-1),(x,y,z-2), z-1, 2 | (x,y,0) -> (x,y-1,0),(x,y-2,0), y-1, 1
else if (y > 0) then | (x,y,z) -> (x,y,z-1),(x,y,z-2), z-1, 2
(x,y-1,0),(x,y-2,0), y-1, 1
else
(x-1,0,0),(x-2,0,0), x-1, 0
in in
if amxyz < 0 then empty else if amxyz < 0 then empty else
let v1 = let v1 =
@ -125,7 +122,9 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
(angMom_cx-2, angMom_cy, angMom_cz), (angMom_cx-2, angMom_cy, angMom_cz),
angMom_ax,angMom_cx, 0 angMom_ax,angMom_cx, 0
in in
(*
if cxyz < 1 then empty else if cxyz < 1 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
@ -364,6 +363,12 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|> Array.to_list |> Array.to_list
|> Array.concat |> Array.concat
in in
(*
let monocentric =
shell_p.(ab).Shell_pair.monocentric &&
shell_q.(cd).Shell_pair.monocentric
in
*)
(* Compute the integral class from the primitive shell quartet *) (* Compute the integral class from the primitive shell quartet *)
class_indices class_indices
|> Array.iteri (fun i key -> |> Array.iteri (fun i key ->
@ -375,6 +380,16 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
[| a.(9) ; a.(10) ; a.(11) |] ) [| a.(9) ; a.(10) ; a.(11) |] )
in in
try try
(*
if monocentric then
begin
if ( ((1 land (a.(0) + a.(3) + a.(6) + a.( 9)))=1) ||
((1 land (a.(1) + a.(4) + a.(7) + a.(10)))=1) ||
((1 land (a.(2) + a.(5) + a.(8) + a.(11)))=1)
) then
raise NullQuartet
end;
*)
(* Schwartz screening *) (* Schwartz screening *)
(* (*
let schwartz_p = let schwartz_p =
@ -408,7 +423,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let norm = norm_coef_scale.(i) in let norm = norm_coef_scale.(i) in
let coef_prod = coef_prod *. norm in let coef_prod = coef_prod *. norm in
let integral = let integral =
(* 2_011_273 *) hvrr_two_e (angMomA, angMomB, angMomC, angMomD) hvrr_two_e (angMomA, angMomB, angMomC, angMomD)
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
(maxm, zero_m_array) (maxm, zero_m_array)

70
Basis/TwoElectronRRVectorized.ml
View File

@ -103,25 +103,27 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let result = let result =
begin begin
let am, cm, cmm, axyz, cxyz, xyz = let am, cm, cmm, axyz, cxyz, xyz =
let angMom_ax, angMom_ay, angMom_az = angMom_a let (aax, aay, aaz) = angMom_a
and angMom_cx, angMom_cy, angMom_cz = angMom_c in and (acx, acy, acz) = angMom_c in
if (angMom_cz > 0) then if (acz > 0) then
(angMom_ax, angMom_ay, angMom_az-1), (aax, aay, aaz-1),
(angMom_cx, angMom_cy, angMom_cz-1), (acx, acy, acz-1),
(angMom_cx, angMom_cy, angMom_cz-2), (acx, acy, acz-2),
angMom_az,angMom_cz, 2 aaz, acz, 2
else if (angMom_cy > 0) then else if (acy > 0) then
(angMom_ax, angMom_ay-1, angMom_az), (aax, aay-1,aaz),
(angMom_cx, angMom_cy-1, angMom_cz), (acx, acy-1,acz),
(angMom_cx, angMom_cy-2, angMom_cz), (acx, acy-2,acz),
angMom_ay,angMom_cy, 1 aay,acy, 1
else else
(angMom_ax-1, angMom_ay, angMom_az), (aax-1,aay,aaz),
(angMom_cx-1, angMom_cy, angMom_cz), (acx-1,acy,acz),
(angMom_cx-2, angMom_cy, angMom_cz), (acx-2,acy,acz),
angMom_ax,angMom_cx, 0 aax,acx, 0
in in
(*
if cxyz < 1 then empty else if cxyz < 1 then empty else
*)
let f1 = let f1 =
Array.init ncoef (fun k -> Array.init ncoef (fun k ->
expo_d.(k) *. expo_inv_q.(k) *. expo_d.(k) *. expo_inv_q.(k) *.
@ -199,12 +201,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c | (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
end end
| 1 -> | 1 ->
let angMom_ax, angMom_ay, angMom_az = angMom_a in let (aax, aay, aaz) = angMom_a in
let ap, xyz = let ap, xyz =
match angMom_b with match angMom_b with
| (_,_,1) -> (angMom_ax,angMom_ay,angMom_az+1), 2 | (_,_,1) -> (aax,aay,aaz+1), 2
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1 | (_,1,_) -> (aax,aay+1,aaz), 1
| (_,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0 | (_,_,_) -> (aax+1,aay,aaz), 0
in in
let f = Coordinate.coord center_ab xyz in let f = Coordinate.coord center_ab xyz in
let v1 = let v1 =
@ -216,20 +218,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2 Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2
| _ -> | _ ->
let angMom_ax, angMom_ay, angMom_az = angMom_a let (aax, aay, aaz) = angMom_a
and angMom_bx, angMom_by, angMom_bz = angMom_b in and (abx, aby, abz) = angMom_b in
let bxyz, xyz = let bxyz, xyz =
match angMom_b with match angMom_b with
| (_,_,1) -> angMom_bz, 2 | (_,_,1) -> abz, 2
| (_,1,_) -> angMom_by, 1 | (_,1,_) -> aby, 1
| (_,_,_) -> angMom_bx, 0 | (_,_,_) -> abx, 0
in in
if (bxyz < 1) then empty else if (bxyz < 1) then empty else
let ap, bm = let ap, bm =
match xyz with match xyz with
| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz) | 0 -> (aax+1,aay,aaz),(abx-1,aby,abz)
| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz) | 1 -> (aax,aay+1,aaz),(abx,aby-1,abz)
| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1) | _ -> (aax,aay,aaz+1),(abx,aby,abz-1)
in in
let h1 = let h1 =
@ -250,20 +252,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
else else
hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) -> | (_,_) ->
let (angMom_cx, angMom_cy, angMom_cz) = angMom_c let (acx, acy, acz) = angMom_c
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in and (adx, ady, adz) = angMom_d in
let cp, dm, xyz = let cp, dm, xyz =
match angMom_d with match angMom_d with
| (_,0,0) -> (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0 | (_,0,0) -> (acx+1, acy, acz), (adx-1, ady, adz), 0
| (_,_,0) -> (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1 | (_,_,0) -> (acx, acy+1, acz), (adx, ady-1, adz), 1
| _ -> (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2 | _ -> (acx, acy, acz+1), (adx, ady, adz-1), 2
in in
let h1 = let h1 =
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
and h2 = and h2 =
hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1) hrr_v angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in in
Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd Array.init ncoef (fun k -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd.(k) xyz))
in in
hrr_v hrr_v
(angMom_a.(0),angMom_a.(1),angMom_a.(2)) (angMom_a.(0),angMom_a.(1),angMom_a.(2))