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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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52
Basis/TwoElectronIntegralsNonSeparable.ml
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@ -235,7 +235,7 @@ module Make(Zero_m : Zero_mType) = struct
let t0 = Unix.gettimeofday () 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 () =
@ -248,31 +248,33 @@ module Make(Zero_m : Zero_mType) = struct
in
let result = ref [] in
try
List.iter (fun shell_q ->
let () =
if Cs.index (Csp.shell_a shell_q) >
Cs.index (Csp.shell_a shell_p) then
raise Exit
in
let sq = Csp.shell_pairs shell_q in
let cspc =
if Array.length sp < Array.length sq then
Cspc.make ~cutoff shell_p shell_q
else
Cspc.make ~cutoff shell_q shell_p
in
match cspc with
| Some cspc ->
let cls =
class_of_contracted_shell_pair_couple cspc
let () =
try
List.iter (fun shell_q ->
let () =
if Cs.index (Csp.shell_a shell_q) >
Cs.index (Csp.shell_a shell_p) then
raise Exit
in
result := (store_class_parallel ~cutoff cspc cls) :: !result;
| None -> ()
) shell_pairs;
raise Exit
with Exit -> List.concat !result |> Array.of_list
let sq = Csp.shell_pairs shell_q in
let cspc =
if Array.length sp < Array.length sq then
Cspc.make ~cutoff shell_p shell_q
else
Cspc.make ~cutoff shell_q shell_p
in
match cspc with
| Some cspc ->
let cls =
class_of_contracted_shell_pair_couple cspc
in
result := (store_class_parallel ~cutoff cspc cls) :: !result;
| None -> ()
) shell_pairs;
with Exit -> ()
in
List.concat !result |> Array.of_list
in
let eri_array =