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Parallel integrals with Parmap and Zmq
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114
Basis/ERI.ml
114
Basis/ERI.ml
@ -98,7 +98,7 @@ let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_c
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*)
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let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
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let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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@ -110,7 +110,6 @@ let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_cou
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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let msg = ref [] in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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@ -125,19 +124,119 @@ let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_cou
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let xl = to_powers powers_l in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let value = Zmap.find cls key in
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msg := (i_c,j_c,k_c,l_c,value) :: !msg;
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set_chem data i_c j_c k_c l_c value;
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) (Cs.zkey_array (Csp.shell_b shell_p))
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) (Cs.zkey_array (Csp.shell_a shell_p));
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Zmq.Socket.send_all push_socket ["0" ; Bytes.to_string (Marshal.to_bytes !msg []) ]
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) (Cs.zkey_array (Csp.shell_a shell_p))
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let of_basis basis =
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let of_basis_serial basis =
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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in
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let eri_array =
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Fis.create ~size:n `Dense
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(*
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Fis.create ~size:n `Sparse
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*)
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in
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let t0 = Unix.gettimeofday () in
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let shell_pairs =
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Csp.of_contracted_shell_array shell
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|> filter_contracted_shell_pairs ~cutoff
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in
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Printf.printf "%d significant shell pairs computed in %f seconds\n"
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(List.length shell_pairs) (Unix.gettimeofday () -. t0);
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let t0 = Unix.gettimeofday () in
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let ishell = ref 0 in
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List.iter (fun shell_p ->
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let () =
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if (Cs.index (Csp.shell_a shell_p) > !ishell) then
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(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
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in
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let sp =
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Csp.shell_pairs shell_p
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in
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try
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List.iter (fun shell_q ->
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let () =
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if Cs.index (Csp.shell_a shell_q) >
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Cs.index (Csp.shell_a shell_p) then
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raise Exit
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in
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let sq = Csp.shell_pairs shell_q in
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let cspc =
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if Array.length sp < Array.length sq then
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Cspc.make ~cutoff shell_p shell_q
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else
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Cspc.make ~cutoff shell_q shell_p
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in
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match cspc with
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| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
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store_class ~cutoff eri_array cspc cls
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| None -> ()
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) shell_pairs
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with Exit -> ()
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) shell_pairs ;
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Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
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eri_array
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let of_basis_parallel basis =
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let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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| Three x -> x
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| _ -> assert false
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in
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let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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let msg = ref [] in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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Array.iteri (fun j_c powers_j ->
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let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
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let xj = to_powers powers_j in
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Array.iteri (fun k_c powers_k ->
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let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
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let xk = to_powers powers_k in
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Array.iteri (fun l_c powers_l ->
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let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
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let xl = to_powers powers_l in
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let key = Zkey.of_powers_twelve xi xj xk xl in
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let value = Zmap.find cls key in
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msg := (i_c,j_c,k_c,l_c,value) :: !msg;
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) (Cs.zkey_array (Csp.shell_b shell_q))
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) (Cs.zkey_array (Csp.shell_b shell_p))
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) (Cs.zkey_array (Csp.shell_a shell_p));
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Zmq.Socket.send_all push_socket ["0" ; Bytes.to_string (Marshal.to_bytes !msg []) ]
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in
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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@ -172,7 +271,7 @@ let of_basis basis =
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| 0 -> begin
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let zmq = ref None in
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Parmap.pariter ~chunksize:1 ~ncores:4
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Parmap.pariter ~chunksize:1
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~init:(fun _ ->
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let zmq_context =
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Zmq.Context.create ()
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@ -271,3 +370,4 @@ let of_basis basis =
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let of_basis = of_basis_parallel
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