LCPQ/QCaml
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Parallel and single-core give exact same result

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This commit is contained in:
Anthony Scemama 2019-04-04 14:35:13 +02:00
parent e56e01197d
commit e64e6c73dc
1 changed files with 27 additions and 25 deletions
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8
Basis/TwoElectronIntegralsNonSeparable.ml
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@ -235,7 +235,7 @@ module Make(Zero_m : Zero_mType) = struct
let t0 = Unix.gettimeofday () in let t0 = Unix.gettimeofday () in
let ishell = ref max_int in let ishell = ref max_int in
let input_stream = Stream.of_list (List.rev shell_pairs) in let input_stream = Stream.of_list shell_pairs in
let f shell_p = let f shell_p =
let () = let () =
@ -248,6 +248,7 @@ module Make(Zero_m : Zero_mType) = struct
in in
let result = ref [] in let result = ref [] in
let () =
try try
List.iter (fun shell_q -> List.iter (fun shell_q ->
let () = let () =
@ -271,8 +272,9 @@ module Make(Zero_m : Zero_mType) = struct
result := (store_class_parallel ~cutoff cspc cls) :: !result; result := (store_class_parallel ~cutoff cspc cls) :: !result;
| None -> () | None -> ()
) shell_pairs; ) shell_pairs;
raise Exit with Exit -> ()
with Exit -> List.concat !result |> Array.of_list in
List.concat !result |> Array.of_list
in in
let eri_array = let eri_array =