LCPQ
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QCaml
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Optimization

This commit is contained in:
Anthony Scemama 2018-03-21 10:59:22 +01:00
parent a50ffd83f8
commit 29d568a47b
2 changed files with 21 additions and 33 deletions
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2
Basis/ContractedShellPair.mli
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@ -46,7 +46,7 @@ val shell_b : t -> ContractedShell.t
*)
val coefs_and_shell_pairs : t -> (float * PrimitiveShellPair.t) list
(** Returns an list of coefficients and of {!PrimitiveShellPair.t}, containing all
(** Returns an arra of coefficients and of {!PrimitiveShellPair.t}, containing all
the pairs of primitive functions used to build the contracted shell pair.
*)

52
Basis/TwoElectronRRVectorized.ml
View File

@ -559,8 +559,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
and shell_b = Csp.shell_b shell_p
and shell_c = Csp.shell_a shell_q
and shell_d = Csp.shell_b shell_q
and sp = Csp.shell_pairs shell_p
and sq = Csp.shell_pairs shell_q
in
let maxm =
Am.(Csp.totAngMom shell_p + Csp.totAngMom shell_q |> to_int)
@ -585,38 +583,34 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Screening on the product of coefficients *)
let coef_max_p =
Array.fold_left (fun accu x ->
List.fold_left (fun accu (x,_) ->
if (abs_float x) > accu then (abs_float x) else accu)
0. (Csp.coefficients shell_p)
0. (Csp.coefs_and_shell_pairs shell_p)
and coef_max_q =
Array.fold_left (fun accu x ->
List.fold_left (fun accu (x,_) ->
if (abs_float x) > accu then (abs_float x) else accu)
0. (Csp.coefficients shell_q)
0. (Csp.coefs_and_shell_pairs shell_q)
in
let rec build_list cutoff vec accu = function
| -1 -> Array.of_list accu
| k -> build_list cutoff vec (
if (abs_float vec.(k) > cutoff) then (k::accu)
else accu ) (k-1)
let filter_p =
let cutoff_p = cutoff /. coef_max_p in
Csp.coefs_and_shell_pairs shell_p
|> List.filter (fun (ck,f) -> abs_float ck > cutoff_p)
and filter_q =
let cutoff_q = cutoff /. coef_max_q in
Csp.coefs_and_shell_pairs shell_q
|> List.filter (fun (ck,f) -> abs_float ck > cutoff_q)
in
let p_list =
let vec = (Csp.coefficients shell_p) in
build_list (cutoff /. coef_max_q) vec [] (Array.length vec - 1)
and q_list =
let vec = (Csp.coefficients shell_q) in
build_list (cutoff /. coef_max_p) vec [] (Array.length vec - 1)
let sp = List.map snd filter_p |> Array.of_list
and sq = List.map snd filter_q |> Array.of_list
and cp = List.map fst filter_p |> Array.of_list
and cq = List.map fst filter_q |> Array.of_list
in
let np, nq =
Array.length p_list,
Array.length q_list
in
let filter_p vec = Array.init np (fun k -> vec.(p_list.(k)))
and filter_q vec = Array.init nq (fun k -> vec.(q_list.(k)))
in
let sp = filter_p sp
and sq = filter_q sq
Array.length sp,
Array.length sq
in
@ -637,10 +631,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
let coef =
let result = Mat.make0 nq np in
Lacaml.D.ger
(Vec.of_array @@ filter_q (Csp.coefficients shell_q))
(Vec.of_array @@ filter_p (Csp.coefficients shell_p))
result;
Lacaml.D.ger (Vec.of_array @@ cq) (Vec.of_array @@ cp) result;
result
in
let zm_array = Mat.init_cols np nq (fun i j ->
@ -671,9 +662,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
| _ ->
let coef =
let cp = filter_p (Csp.coefficients shell_p)
and cq = filter_q (Csp.coefficients shell_q)
in
Array.init np (fun l -> Array.init nq (fun k -> cq.(k) *. cp.(l)) )
in