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Removed Mat and Vec

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This commit is contained in:
Anthony Scemama 2018-02-10 01:07:34 +01:00
parent 032f1a0913
commit 9e9fe01f8d
2 changed files with 143 additions and 131 deletions
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4
Basis/ERI.ml
View File

@ -4,7 +4,7 @@ open Util
open Constants open Constants
open Bigarray open Bigarray
type t = (float, float64_elt, fortran_layout) Bigarray.Genarray.t type t = (float, float32_elt, fortran_layout) Bigarray.Genarray.t
(** (00|00)^m : Fundamental electron repulsion integral (** (00|00)^m : Fundamental electron repulsion integral
$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $ $ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
@ -114,7 +114,7 @@ let of_basis basis =
(* 4D data initialization *) (* 4D data initialization *)
let eri_array = let eri_array =
Genarray.create Float64 fortran_layout [| n ; n ; n ; n|] Genarray.create Float32 fortran_layout [| n ; n ; n ; n|]
in in
Genarray.fill eri_array 0.; Genarray.fill eri_array 0.;

270
Basis/TwoElectronRRVectorized.ml
View File

@ -8,6 +8,11 @@ let cutoff2 = cutoff *. cutoff
exception NullQuartet exception NullQuartet
exception Found exception Found
let at_least_one_valid arr =
try
Array.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false
with Found -> true
(** Horizontal and Vertical Recurrence Relations (HVRR) *) (** Horizontal and Vertical Recurrence Relations (HVRR) *)
let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
@ -16,11 +21,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(expo_b, expo_d) (expo_b, expo_d)
(expo_inv_p, expo_inv_q) (expo_inv_p, expo_inv_q)
(center_ab, center_cd, center_pq) (center_ab, center_cd, center_pq)
coef_prod map_1d map_2d coef_prod map_1d map_2d np nq
= =
let nq = Mat.dim1 coef_prod in
let np = Mat.dim2 coef_prod in
let empty = let empty =
Array.make nq 0. Array.make nq 0.
@ -35,23 +38,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0_v m angMom_a = function let rec vrr0_v m angMom_a = function
(* (*
| 1 ->
let xyz =
match angMom_a with
| (1,_,_) -> 0
| (_,1,_) -> 1
| _ -> 2
in
let a = Mat.mul center_pq.(xyz) zero_m_array.(m+1) in
let b = copy expo_b in
scal (Coordinate.coord center_ab xyz) b;
let c = Mat.map (fun x -> x) zero_m_array.(m) in
Mat.scal_cols c b;
let d = Mat.sub a c in
Mat.scal_cols d expo_inv_p;
Some (Mat.mul coef_prod d)
*)
| 1 -> | 1 ->
let xyz = let xyz =
match angMom_a with match angMom_a with
@ -60,14 +47,18 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| _ -> 2 | _ -> 2
in in
Some ( Some (
Array.init np (fun ab -> let l=ab+1 in Array.init np (fun l ->
Array.init nq (fun k -> Array.init nq (fun k ->
let f = expo_b.{l} *. (Coordinate.coord center_ab xyz) in let f = expo_b.(l) *. (Coordinate.coord center_ab xyz) in
coef_prod.{k+1,l} *. expo_inv_p.{l} *. coef_prod.(l).(k) *. expo_inv_p.(l) *.
(center_pq.(xyz).{k+1,l} *. zero_m_array.(m+1).{k+1,l} (center_pq.(xyz).(l).(k) *. zero_m_array.(m+1).(l).(k)
-. f *. zero_m_array.(m).{k+1,l} ) )) -. f *. zero_m_array.(m).(l).(k) ) ))
) )
| 0 -> Some (Mat.mul zero_m_array.(m) coef_prod |> Mat.transpose_copy |> Mat.to_array) *)
| 0 -> Some (
Array.init np (fun l ->
Array.init nq (fun k ->
zero_m_array.(m).(l).(k) *. coef_prod.(l).(k) ) ) )
| totAngMom_a -> | totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three angMom_a) let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
in in
@ -99,42 +90,42 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
Some ( Some (
Array.init np (fun ab -> let l = ab+1 in Array.init np (fun l ->
let v1 = let v1 =
let f = let f =
-. expo_b.{l} *. expo_inv_p.{l} *. (Coordinate.coord center_ab xyz) -. expo_b.(l) *. expo_inv_p.(l) *. (Coordinate.coord center_ab xyz)
in in
match v1_top with match v1_top with
| Some v1_top -> | Some v1_top ->
v1_top.(l-1) v1_top.(l)
|> Array.map (fun x -> f *. x) |> Array.map (fun x -> f *. x)
| None -> empty | None -> empty
in in
let p1 = let p1 =
match p1_top with match p1_top with
| Some p1_top -> | Some p1_top ->
p1_top.(l-1) p1_top.(l)
| _ -> assert false | _ -> assert false
in in
let p1 = let p1 =
Array.init nq (fun k -> Array.init nq (fun k ->
v1.(k) +. expo_inv_p.{l} *. center_pq.(xyz).{k+1,l} *. p1.(k)) v1.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p1.(k))
in in
if amxyz < 1 then p1 else if amxyz < 1 then p1 else
let f = (float_of_int amxyz) *. expo_inv_p.{l} *. 0.5 let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5
in in
let v1 = let v1 =
match v1_top2 with match v1_top2 with
| Some v1_top2 -> v1_top2.(l-1) | Some v1_top2 -> v1_top2.(l)
| None -> assert false | None -> assert false
in in
let v2 = let v2 =
match p1_top2 with match p1_top2 with
| Some p1_top2 -> p1_top2.(l-1) | Some p1_top2 -> p1_top2.(l)
| None -> assert false | None -> assert false
in in
Array.init nq (fun k -> Array.init nq (fun k ->
p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.{l} ) ) p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) ) )
) )
) )
in Zmap.add map_1d.(m) key result; in Zmap.add map_1d.(m) key result;
@ -145,14 +136,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (i,0) -> | (i,0) ->
if (i>0) then vrr0_v m angMom_a totAngMom_a
begin
match vrr0_v m angMom_a totAngMom_a with
| Some x -> Some (Mat.of_array x |> Mat.transpose_copy)
| None -> None
end
else
Some (Mat.mul zero_m_array.(m) coef_prod )
| (_,_) -> | (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c)) let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
@ -183,34 +167,37 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
let f1 = let f1 =
let f = (Coordinate.coord center_cd xyz) in let f = (Coordinate.coord center_cd xyz) in
Vec.init nq (fun k -> Array.init nq (fun k -> expo_d.(k) *. expo_inv_q.(k) *. f)
expo_d.{k} *. expo_inv_q.{k} *. f)
in in
let v1 = let v1 =
if (abs_float @@ amax f1 > cutoff) then if (at_least_one_valid f1) then
vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
else None else None
in in
let f2 = let f2 =
Mat.init_cols nq np (fun k l -> Array.init np (fun l ->
expo_inv_q.{k} *. center_pq.(xyz).{k,l} ) Array.init nq (fun k ->
expo_inv_q.(k) *. center_pq.(xyz).(l).(k) ) )
in in
let v2 = let v2 =
if (Mat.as_vec f2 |> amax |> abs_float) < cutoff then if (at_least_one_valid (Array.to_list f2 |> Array.concat)) then
None
else
vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
else
None
in in
let p1 = let p1 =
match v1, v2 with match v1, v2 with
| Some v1, Some v2 -> | Some v1, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> Some (Array.init np (fun l ->
-. v1.{k,l} *. f1.{k} -. v2.{k,l} *. f2.{k,l}) ) Array.init nq (fun k ->
-. v1.(l).(k) *. f1.(k) -. v2.(l).(k) *. f2.(l).(k)) ) )
| None, Some v2 -> | None, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> -. v2.{k,l} *. f2.{k,l}) ) Some (Array.init np (fun l ->
Array.init nq (fun k -> -. v2.(l).(k) *. f2.(l).(k)) ) )
| Some v1, None -> | Some v1, None ->
Some (Mat.init_cols nq np (fun k l -> -. v1.{k,l} *. f1.{k} ) ) Some (Array.init np (fun l ->
Array.init nq (fun k -> -. v1.(l).(k) *. f1.(k) ) ) )
| None, None -> None | None, None -> None
in in
@ -220,35 +207,43 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(float_of_int (cxyz-1)) *. 0.5 (float_of_int (cxyz-1)) *. 0.5
in in
let f1 = let f1 =
Vec.map (fun e -> fcm *. e) expo_inv_q Array.init nq (fun k -> fcm *. expo_inv_q.(k))
in in
let f2 = let f2 =
Vec.mul f1 expo_inv_q Array.mapi (fun k x -> x *. expo_inv_q.(k)) f1
in in
let v1 = let v1 =
if (abs_float @@ amax f1 > cutoff) then if (at_least_one_valid f1) then
vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2) vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
else None else None
in in
let v2 = let v2 =
if (abs_float @@ amax f2 > cutoff) then if (at_least_one_valid f2) then
vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
else None else None
in in
match p1, v1, v2 with match p1, v1, v2 with
| Some p1, Some v1, Some v2 -> | Some p1, Some v1, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) ) Some (Array.init np (fun l ->
Array.init nq (fun k ->
p1.(l).(k) +. f1.(k) *. v1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
| Some p1, Some v1, None -> | Some p1, Some v1, None ->
Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f1.{k} *. v1.{k,l} )) Some (Array.init np (fun l ->
Array.init nq (fun k -> p1.(l).(k) +. f1.(k) *. v1.(l).(k) ) ) )
| Some p1, None, Some v2 -> | Some p1, None, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> p1.{k,l} +. f2.{k} *. v2.{k,l}) ) Some (Array.init np (fun l ->
Array.init nq (fun k -> p1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
| None , Some v1, Some v2 -> | None , Some v1, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l} +. f2.{k} *. v2.{k,l}) ) Some (Array.init np (fun l ->
Array.init nq (fun k ->
f1.(k) *. v1.(l).(k) +. f2.(k) *. v2.(l).(k)) ) )
| Some p1, None, None -> Some p1 | Some p1, None, None -> Some p1
| None , Some v1, None -> | None , Some v1, None ->
Some (Mat.init_cols nq np (fun k l -> f1.{k} *. v1.{k,l})) Some (Array.init np (fun l ->
Array.init nq (fun k -> f1.(k) *. v1.(l).(k) ) ) )
| None, None, Some v2 -> | None, None, Some v2 ->
Some (Mat.init_cols nq np (fun k l -> f2.{k} *. v2.{k,l}) ) Some (Array.init np (fun l ->
Array.init nq (fun k -> f2.(k) *. v2.(l).(k)) ) )
| None, None, None -> None | None, None, None -> None
in in
if (axyz < 1) || (cxyz < 1) then p2 else if (axyz < 1) || (cxyz < 1) then p2 else
@ -258,28 +253,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
begin begin
match (p2, v) with match (p2, v) with
| Some p2, Some v -> Some ( | Some p2, Some v -> Some (
Array.init np (fun ab -> let l = ab+1 in Array.init np (fun l ->
let fa = let fa =
(float_of_int axyz) *. expo_inv_p.{l} *. 0.5 (float_of_int axyz) *. expo_inv_p.(l) *. 0.5
in in
let f1 = Array.init nq (fun k -> p2.(l).(k) -. expo_inv_q.(k) *. fa *. v.(l).(k))
Vec.map (fun e -> fa *. e ) expo_inv_q ) )
in
Vec.init nq (fun k -> p2.{k,l} -. f1.{k} *. v.{k,l})
)
|> Mat.of_col_vecs )
| Some p2, None -> Some p2 | Some p2, None -> Some p2
| None, Some v -> Some ( | None, Some v -> Some (
Array.init np (fun ab -> let l = ab+1 in Array.init np (fun l ->
let fa = let fa =
(float_of_int axyz) *. expo_inv_p.{l} *. 0.5 (float_of_int axyz) *. expo_inv_p.(l) *. 0.5
in in
let f1 = Array.init nq (fun k -> -. fa *. expo_inv_q.(k) *. v.(l).(k))
Vec.map (fun e -> fa *. e ) expo_inv_q ) )
in
Vec.init nq (fun k -> -. f1.{k} *. v.{k,l})
)
|> Mat.of_col_vecs )
| None, None -> None | None, None -> None
end end
end end
@ -297,16 +284,25 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| 0 -> | 0 ->
begin begin
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (0,0) -> Mat.gemm_trace zero_m_array.(0) coef_prod | (0,0) ->
begin
let result = ref 0. in
for l=0 to np-1 do
for k=0 to nq-1 do
result := !result +. zero_m_array.(0).(l).(k) *. coef_prod.(l).(k)
done
done;
!result
end
| (_,0) -> | (_,0) ->
begin begin
match vrr0_v 0 angMom_a totAngMom_a with match vrr0_v 0 angMom_a totAngMom_a with
| Some matrix -> Mat.sum (Mat.of_array matrix) | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0. | None -> 0.
end end
| (_,_) -> | (_,_) ->
match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
| Some matrix -> Mat.sum matrix | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0. | None -> 0.
end end
| 1 -> | 1 ->
@ -320,13 +316,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let f = Coordinate.coord center_ab xyz in let f = Coordinate.coord center_ab xyz in
let v1 = let v1 =
match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with match vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c with
| Some matrix -> Mat.sum matrix | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0. | None -> 0.
in in
if (abs_float f < cutoff) then v1 else if (abs_float f < cutoff) then v1 else
let v2 = let v2 =
match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
| Some matrix -> Mat.sum matrix | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0. | None -> 0.
in in
v1 +. v2 *. f v1 +. v2 *. f
@ -364,7 +360,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (_,0) -> if (totAngMom_b = 0) then | (_,0) -> if (totAngMom_b = 0) then
begin begin
match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with match vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c with
| Some matrix -> Mat.sum matrix | Some matrix -> Array.fold_left (fun accu c -> accu +. Array.fold_left (+.) 0. c) 0. matrix
| None -> 0. | None -> 0.
end end
else else
@ -428,30 +424,30 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(* Compute all integrals in the shell for each pair of significant shell pairs *) (* Compute all integrals in the shell for each pair of significant shell pairs *)
let expo_inv_p =
Array.map (fun shell_ab -> shell_ab.ShellPair.expo_inv) sp
|> Vec.of_array
and expo_inv_q =
Array.map (fun shell_cd -> shell_cd.ShellPair.expo_inv) sq
|> Vec.of_array
in
let np, nq =
Vec.dim expo_inv_p, Vec.dim expo_inv_q
in
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array shell_q.ContractedShellPair.coef)
(Vec.of_array shell_p.ContractedShellPair.coef)
result;
result
in
begin begin
match Contracted_shell.(totAngMom shell_a, totAngMom shell_b, match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with totAngMom shell_c, totAngMom shell_d) with
| Angular_momentum.(S,S,S,S) -> | Angular_momentum.(S,S,S,S) ->
contracted_class.(0) <- contracted_class.(0) <-
let expo_inv_p =
Array.map (fun shell_ab -> shell_ab.ShellPair.expo_inv) sp
|> Vec.of_array
and expo_inv_q =
Array.map (fun shell_cd -> shell_cd.ShellPair.expo_inv) sq
|> Vec.of_array
in
let np, nq =
Vec.dim expo_inv_p, Vec.dim expo_inv_q
in
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array shell_q.ContractedShellPair.coef)
(Vec.of_array shell_p.ContractedShellPair.coef)
result;
result
in
let zm_array = Mat.init_cols np nq (fun i j -> let zm_array = Mat.init_cols np nq (fun i j ->
(** Screening on the product of coefficients *) (** Screening on the product of coefficients *)
try try
@ -476,47 +472,63 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
) in ) in
Mat.gemm_trace zm_array coef Mat.gemm_trace zm_array coef
| _ -> | _ ->
let expo_inv_p =
Array.map (fun shell_ab -> shell_ab.ShellPair.expo_inv) sp
and expo_inv_q =
Array.map (fun shell_cd -> shell_cd.ShellPair.expo_inv) sq
in
let np, nq =
Array.length expo_inv_p, Array.length expo_inv_q
in
let expo_b = let expo_b =
Array.map (fun shell_ab -> Contracted_shell.expo shell_b shell_ab.ShellPair.j) sp Array.map (fun shell_ab -> Contracted_shell.expo shell_b shell_ab.ShellPair.j) sp
|> Vec.of_array
and expo_d = and expo_d =
Array.map (fun shell_cd -> Contracted_shell.expo shell_d shell_cd.ShellPair.j) sq Array.map (fun shell_cd -> Contracted_shell.expo shell_d shell_cd.ShellPair.j) sq
|> Vec.of_array
in in
let norm_coef_scale_p = shell_p.ContractedShellPair.norm_coef_scale in let norm_coef_scale_p = shell_p.ContractedShellPair.norm_coef_scale in
let coef =
Array.init np (fun l ->
Array.init nq (fun k ->
shell_q.ContractedShellPair.coef.(k) *.
shell_p.ContractedShellPair.coef.(l)
) )
in
let center_pq = let center_pq =
Array.init 3 (fun xyz -> Array.init 3 (fun xyz ->
Mat.init_cols nq np (fun cd ab -> Array.init np (fun ab ->
let shell_ab = sp.(ab-1) let shell_ab = sp.(ab) in
and shell_cd = sq.(cd-1) Array.init nq (fun cd ->
in let shell_cd = sq.(cd)
let cpq = in
Coordinate.(shell_ab.ShellPair.center |- shell_cd.ShellPair.center) let cpq =
in Coordinate.(shell_ab.ShellPair.center |- shell_cd.ShellPair.center)
match xyz with in
| 0 -> Coordinate.x cpq; match xyz with
| 1 -> Coordinate.y cpq; | 0 -> Coordinate.x cpq;
| 2 -> Coordinate.z cpq; | 1 -> Coordinate.y cpq;
| _ -> assert false | 2 -> Coordinate.z cpq;
) | _ -> assert false
)
) )
)
in in
let zero_m_array = let zero_m_array =
let result = let result =
Array.init (maxm+1) (fun _ -> Mat.make0 nq np) Array.init (maxm+1) (fun _ ->
Array.init np (fun _ -> Array.make nq 0. ) )
in in
Array.iteri (fun ab shell_ab -> Array.iteri (fun ab shell_ab ->
let zero_m_array_tmp = let zero_m_array_tmp =
Array.mapi (fun cd shell_cd -> Array.mapi (fun cd shell_cd ->
let expo_pq_inv = let expo_pq_inv =
expo_inv_p.{ab+1} +. expo_inv_q.{cd+1} expo_inv_p.(ab) +. expo_inv_q.(cd)
in in
let norm_pq_sq = let norm_pq_sq =
center_pq.(0).{cd+1,ab+1} *. center_pq.(0).{cd+1,ab+1} +. center_pq.(0).(ab).(cd) *. center_pq.(0).(ab).(cd) +.
center_pq.(1).{cd+1,ab+1} *. center_pq.(1).{cd+1,ab+1} +. center_pq.(1).(ab).(cd) *. center_pq.(1).(ab).(cd) +.
center_pq.(2).{cd+1,ab+1} *. center_pq.(2).{cd+1,ab+1} center_pq.(2).(ab).(cd) *. center_pq.(2).(ab).(cd)
in in
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
@ -530,8 +542,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in in
(* Transpose result *) (* Transpose result *)
for m=0 to maxm do for m=0 to maxm do
for cd=1 to nq do for cd=0 to nq-1 do
result.(m).{cd,ab+1} <- zero_m_array_tmp.(cd-1).(m) result.(m).(ab).(cd) <- zero_m_array_tmp.(cd).(m)
done done
done done
) sp; ) sp;
@ -568,7 +580,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(expo_inv_p, expo_inv_q) (expo_inv_p, expo_inv_q)
(shell_p.ContractedShellPair.center_ab, (shell_p.ContractedShellPair.center_ab,
shell_q.ContractedShellPair.center_ab, center_pq) shell_q.ContractedShellPair.center_ab, center_pq)
coef map_1d map_2d coef map_1d map_2d np nq
in in
contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i) contracted_class.(i) <- contracted_class.(i) +. integral *. norm.(i)
) class_indices ) class_indices