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Improved parallel integrals
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@ -131,8 +131,7 @@ let make p_a p_b =
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let norm_scales x =
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let norm_scales x =
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try
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try
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Lazy.force x.norm_scales
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Lazy.force x.norm_scales
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with Lazy.Undefined -> (Printf.printf "UNDEFINED\n%!" ; compute_norm_scales x.shell_a x.shell_b
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with Lazy.Undefined -> compute_norm_scales x.shell_a x.shell_b
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)
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let exponent_inv x = x.exponent_inv
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let exponent_inv x = x.exponent_inv
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@ -45,30 +45,40 @@ module Make(T : Two_ei_structure) = struct
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and shell_q = Cspc.shell_pair_q 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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in
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Array.iteri (fun i_c powers_i ->
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let expand i_c powers_i shell = (
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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Cs.index shell + i_c + 1,
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let xi = to_powers powers_i in
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to_powers powers_i)
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Array.iteri (fun j_c powers_j ->
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in
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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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let l1 =
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Array.iteri (fun k_c powers_k ->
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Array.mapi (fun i x -> expand i x (Csp.shell_a shell_p))
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let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
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(Cs.zkey_array (Csp.shell_a shell_p))
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let xk = to_powers powers_k in
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in
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Array.iteri (fun l_c powers_l ->
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let l2 =
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let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
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Array.mapi (fun i x -> expand i x (Csp.shell_b shell_p))
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let xl = to_powers powers_l in
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(Cs.zkey_array (Csp.shell_b shell_p))
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in
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let l3 =
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Array.mapi (fun i x -> expand i x (Csp.shell_a shell_q))
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(Cs.zkey_array (Csp.shell_a shell_q))
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in
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let l4 =
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Array.mapi (fun i x -> expand i x (Csp.shell_b shell_q))
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(Cs.zkey_array (Csp.shell_b shell_q))
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in
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Array.iter (fun (l_c,xl) ->
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Array.iter (fun (k_c,xk) ->
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Array.iter (fun (j_c,xj) ->
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Array.iter (fun (i_c,xi) ->
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let key = Zkey.of_powers_twelve xi xj xk xl 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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let value = Zmap.find cls key in
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if abs_float value > cutoff then
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if abs_float value > cutoff then
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set_chem data i_c j_c k_c l_c value
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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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) l1
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) (Cs.zkey_array (Csp.shell_a shell_q))
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) l2
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) (Cs.zkey_array (Csp.shell_b shell_p))
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) l3
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) (Cs.zkey_array (Csp.shell_a shell_p))
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) l4
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@ -133,24 +143,16 @@ module Make(T : Two_ei_structure) = struct
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let pool = Domainslib.Task.setup_pool ~num_domains:Qcaml.num_domains () in
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let pool = Domainslib.Task.setup_pool ~num_domains:Qcaml.num_domains () in
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let _ =
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let _ =
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Domainslib.Task.run pool (fun _ ->
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Domainslib.Task.run pool (fun _ ->
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(*
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let n = Array.length shell_pairs in
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Domainslib.Task.parallel_for pool ~start:1 ~finish:n
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~chunk_size:2
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~body:(fun i -> f shell_pairs.(n-i))
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*)
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let n = Array.length shell_pairs in
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let n = Array.length shell_pairs in
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let i_prev = ref 0 in
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let i_prev = ref 0 in
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shell_pairs
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shell_pairs
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|> Array.map (fun sp ->
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|> Array.map (fun sp -> Domainslib.Task.async pool (fun _ -> f sp) )
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Domainslib.Task.async pool (fun _ -> f sp) )
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|> Array.iteri (fun i task ->
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|> Array.iteri (fun i task ->
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let i = ((10 * i+1)/n) in
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let i = ((10 * i+1)/n) in
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if !i_prev <> i then (
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if !i_prev <> i then (
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i_prev := i;
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i_prev := i;
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Printf.printf "%3d %%\n%!" (i*10)
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Printf.printf "%3d %%\n%!" (i*10) );
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);
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ignore (Domainslib.Task.await pool task))
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ignore (Domainslib.Task.await pool task) ) ;
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)
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)
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in
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in
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Domainslib.Task.teardown_pool pool;
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Domainslib.Task.teardown_pool pool;
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